lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccc2ccccc2c1Br
InChIKey: HSKAYWQXMCMXAQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.35, ALogP 4.82, HBA 4, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): CCCC(C(=O)c1ccc(CO)cc1)N1CCCC1
InChIKey: FDCLNKXJEZCPEW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 261.36, ALogP 2.63, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CCCC(C(=O)c1ccc(O)cc1)N1CCCC1
InChIKey: XCHIECWEKDGHNL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.84, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): CCCC(C(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIKey: NAHZCGQMXZCULW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 276.34, ALogP 3.04, HBA 4, HBD 0, PSA 63.45, QED 0.45
Compound (SMILES): C=C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: QIMSMVYRWNZWBL-GAKWCIEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 300.44, ALogP 4.05, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): C#CC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: AJLAWJCSMROZRD-XZXJUTCTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 314.47, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCOCC2)cc1
InChIKey: IKVLUSDBKNYQKA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 542.64, ALogP 3.75, HBA 9, HBD 2, PSA 130.88, QED 0.17
Compound (SMILES): Cc1cc(NC2CCN(Cc3ccccc3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: LKYBAOASTZHANA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]myo-inositol from human MCH1 receptor expressed in CHO cell by IP3 assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 564.61, ALogP 6.54, HBA 6, HBD 2, PSA 75.72, QED 0.24
Compound (SMILES): Cc1cc(N2CCN[C@H](C)C2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: FAXPUHNSHUFZDY-MRXNPFEDSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]myo-inositol from human MCH1 receptor expressed in CHO cell by IP3 assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 474.48, ALogP 4.26, HBA 6, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: TZOBOAHCWXVNEO-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 568.72, ALogP 5.54, HBA 8, HBD 2, PSA 121.65, QED 0.14
Compound (SMILES): CCCC(C(=O)c1ccc2ccccc2c1)N1CCCC1
InChIKey: DTNUPBSOODGRKW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 281.4, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Oc1nsc(C2CCNCC2)c1CC(c1ccccc1)c1ccccc1
InChIKey: KVMKDFFHDINSSZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 364.51, ALogP 4.69, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): CCCC(C(=O)c1cccc(C)c1)N1CCCC1
InChIKey: HHSYAWUBPBEDMP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)CCc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ZRGODGYQZOLGQP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]myo-inositol from human MCH1 receptor expressed in CHO cell by IP3 assay
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 474.53, ALogP 5.01, HBA 5, HBD 1, PSA 57.7, QED 0.47
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(C(=O)c2cccc(C(=O)O)c2)C3)[C@@H](C)CN1Cc1ccccc1
InChIKey: FZFSEHRCJNQRIE-ISVMRZDUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at kappa opioid receptor in myenteric plexus muscle from guinea pig
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 575.71, ALogP 5.93, HBA 5, HBD 2, PSA 84.32, QED 0.28
Compound (SMILES): COc1cccc([C@@H](c2ccc3c(c2)CN(C(=O)c2ccc(C(=O)O)cc2)C3)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)c1
InChIKey: DHZNWMDZVMDMAC-AWYDNWMNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at kappa opioid receptor in myenteric plexus muscle from guinea pig
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 589.74, ALogP 6.23, HBA 5, HBD 1, PSA 73.32, QED 0.26
Compound (SMILES): CC(=O)c1c(O)c(OCc2ccccc2)c2occc2c1OCc1ccccc1
InChIKey: LLIUIMCUXHPION-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16389
Assay: Effect on blockade of Kv1.2 channel
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.42, ALogP 5.5, HBA 5, HBD 1, PSA 68.9, QED 0.42
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCNCC1
InChIKey: HGEPGGJUGUMFHT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to human PARP1 by isothermal titration colorimetry
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 380.42, ALogP 2.09, HBA 4, HBD 2, PSA 78.09, QED 0.73
Compound (SMILES): Cc1cc(COc2ccc(N3C(C(=O)NO)CNS3(=O)=O)cc2)c2ccccc2n1
InChIKey: IGMJBXNPPIZSAX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity to MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 428.47, ALogP 1.65, HBA 6, HBD 3, PSA 120.86, QED 0.42
Compound (SMILES): O=C(c1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1)N1CCNCC1
InChIKey: AQVXXAKWEQRORX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.55, ALogP 2.18, HBA 5, HBD 2, PSA 73.49, QED 0.65
Compound (SMILES): Cc1cc(COc2ccc(CC3C(C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: BZIUKEPVFXHVPZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity to MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 440.52, ALogP 2.97, HBA 6, HBD 2, PSA 105.59, QED 0.45
Compound (SMILES): CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: DLPSDPPZXRJQOY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 355.76, ALogP 3.52, HBA 5, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): CCCC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: ISEHGRGNSOYPTL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 383.81, ALogP 4.3, HBA 5, HBD 2, PSA 79.8, QED 0.66
Compound (SMILES): CN(C)CCc1ccc(OCCCN2CCCCC2)cc1
InChIKey: WRSUYQIVSSAGAT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human histamine H3 receptor by histamine induced inhibition of forskolin stimulated cAMP accumulation in SK-N-MC cells
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 290.45, ALogP 3.05, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
InChIKey: VIANWBJPMVJZPN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 467.94, ALogP 3.14, HBA 7, HBD 2, PSA 86.28, QED 0.56
Compound (SMILES): CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Br)c4)ncnc3cn2)CC1
InChIKey: PXBVPDIMCOILPS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 512.39, ALogP 3.25, HBA 7, HBD 2, PSA 86.28, QED 0.51
Compound (SMILES): CN(C)CCCOc1ccc(CN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: ZEGYSPXGRXXXRY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.51, ALogP 3.19, HBA 4, HBD 1, PSA 44.39, QED 0.7
Compound (SMILES): Cc1cc(COc2ccc(CN3C(C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: JHHLVVDASBMHIL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 441.51, ALogP 2.53, HBA 6, HBD 2, PSA 108.83, QED 0.45
Compound (SMILES): Cc1cc(NCCN2CCOCC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: VSCMFXUBMBBKGL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]myo-inositol from human MCH1 receptor expressed in CHO cell by IP3 assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 504.51, ALogP 4.2, HBA 7, HBD 2, PSA 84.95, QED 0.45
Compound (SMILES): Cc1cc(NCCN2CCCCC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: RYWGNULCGCOYJE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]myo-inositol from human MCH1 receptor expressed in CHO cell by IP3 assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 502.54, ALogP 5.36, HBA 6, HBD 2, PSA 75.72, QED 0.41
Compound (SMILES): CCCC(C(=O)c1ccc(OC)cc1)N1CCCC1
InChIKey: HWYVHRCKBXGZLV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 261.36, ALogP 3.14, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: OYYFMZJTKZIRQM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 300.23, ALogP 4.44, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCCC(C(=O)c1ccc(O)c(O)c1)N1CCCC1
InChIKey: KKTUFJIEHNEGDF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 263.34, ALogP 2.55, HBA 4, HBD 2, PSA 60.77, QED 0.63
Compound (SMILES): CCCC(C(=O)c1ccc(OC)c(OC)c1)N1CCCC1
InChIKey: AGRVUDWDZKZCAA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 291.39, ALogP 3.15, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): Cc1cc(COc2ccc(N3C(C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: CNJHNAILYAGVJU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity to MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 427.48, ALogP 2.54, HBA 6, HBD 2, PSA 108.83, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(CCN3C(C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: OZLFXWYCUHTSQI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity to MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 455.54, ALogP 2.57, HBA 6, HBD 2, PSA 108.83, QED 0.42
Compound (SMILES): c1nc(CC2CCN(CCCOc3ccc(CN4CCCCC4)nc3)CC2)c[nH]1
InChIKey: HABVPVXZCVVPCC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 397.57, ALogP 3.51, HBA 5, HBD 1, PSA 57.28, QED 0.66
Compound (SMILES): O=C(c1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)nc1)N1CCCCC1
InChIKey: IZFIDGVZHUZMLV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.55, ALogP 3.15, HBA 5, HBD 1, PSA 74.35, QED 0.68
Compound (SMILES): Cc1cc(COc2ccc(N3C(C(=O)NO)CCCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: XVLVIDNHSWHJBN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity to MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 441.51, ALogP 2.93, HBA 6, HBD 2, PSA 108.83, QED 0.47
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc12
InChIKey: FCYYWOZROBLFFV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]myo-inositol from human MCH1 receptor expressed in CHO cell by IP3 assay
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 506.57, ALogP 6.48, HBA 4, HBD 1, PSA 48.47, QED 0.31
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc12
InChIKey: MTPRCFWBPJTYBZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]myo-inositol from human MCH1 receptor expressed in CHO cell by IP3 assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 438.58, ALogP 5.46, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCOCC1)NC(=O)O[C@@H](C)Cc1ccccc1
InChIKey: VUVLQWZOUOAKHY-UQQRSYNHSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of recombinant human cathepsin H in a fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.51, ALogP 2.93, HBA 5, HBD 2, PSA 92.26, QED 0.49
Compound (SMILES): CN(C)CCCOc1ccc(CCCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: CQRGBZXJHXSJGL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.57, ALogP 3.63, HBA 4, HBD 1, PSA 44.39, QED 0.6
Compound (SMILES): CCCCNC(=O)N1Cc2n[nH]c(NC(=O)[C@@H](C)c3ccc4ccccc4c3)c2C1
InChIKey: GZKUIKKDBXPCIY-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibitory activity against p42MAPK
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 405.5, ALogP 4.13, HBA 3, HBD 3, PSA 90.12, QED 0.54
Compound (SMILES): Nc1ncc(-c2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2)cn1
InChIKey: LGEYQYDXUVDVQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 392.51, ALogP 3.17, HBA 6, HBD 2, PSA 92.95, QED 0.57
Compound (SMILES): O=C(Cn1nnc2ccccc21)c1ccc(Cl)cc1
InChIKey: MNHUQWLYQCWPDS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 271.71, ALogP 2.97, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)C3CCC(c4ccc(Cl)cc4)CC3)cc12
InChIKey: ZNWUBMACIGWLIN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]myo-inositol from human MCH1 receptor expressed in CHO cell by IP3 assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 479.07, ALogP 6.11, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): O=C(c1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1)N1CCCCC1
InChIKey: IYSCXIDLCZLYNI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by supersome assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.56, ALogP 3.76, HBA 4, HBD 1, PSA 61.46, QED 0.67
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCOCC1)NC(=O)OC(C)(C)C
InChIKey: LOTRMFMPZMRMGH-VLURKWGBSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of recombinant human cathepsin H in a fluorescence assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 342.44, ALogP 2.1, HBA 5, HBD 2, PSA 92.26, QED 0.57
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCc2ccccc21)NC(=O)OC(C)(C)C
InChIKey: XFJFXJUUFGRLHF-YIRPMMGJSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of recombinant human cathepsin H in a fluorescence assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 374.49, ALogP 3.83, HBA 4, HBD 2, PSA 83.03, QED 0.59
Compound (SMILES): c1cc(CN2CCCCC2)cc(OCCCN2CCC(Cc3c[nH]cn3)CC2)c1
InChIKey: KUGSTHBSRVWQKD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.58, ALogP 4.12, HBA 4, HBD 1, PSA 44.39, QED 0.65
Compound (SMILES): c1nc(CC2CCN(CCCCOc3ccc(CN4CCCCC4)cc3)CC2)c[nH]1
InChIKey: GFQLYLSLAKDKBK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.61, ALogP 4.51, HBA 4, HBD 1, PSA 44.39, QED 0.59
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2)CC1
InChIKey: XRGYDLMRCYFETA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by supersome assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.6, ALogP 2.83, HBA 5, HBD 2, PSA 87.48, QED 0.56
Compound (SMILES): c1nc(CC2CCN(CCCOc3ccc(CCN4CCCCC4)cc3)CC2)c[nH]1
InChIKey: AVRAFEWQHRBGTM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by supersome assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.61, ALogP 4.16, HBA 4, HBD 1, PSA 44.39, QED 0.6
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCOCC1)NC(=O)O[C@H](Cc1ccccc1)C(C)C
InChIKey: ZQXYZTRTLGOBEJ-VGTLJJBHSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of recombinant human cathepsin H in a fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.57, ALogP 3.57, HBA 5, HBD 2, PSA 92.26, QED 0.44
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCc2ccccc21)NC(=O)OC1(Cc2ccccc2)CCCC1
InChIKey: CUBTWRAEDWNWHM-VSMOEHSHSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of recombinant human cathepsin H in a fluorescence assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 476.62, ALogP 5.59, HBA 4, HBD 2, PSA 83.03, QED 0.37
Compound (SMILES): O=C(Nc1nccs1)N1CCC(Cc2c[nH]cn2)CC1
InChIKey: ALHXFIBBKDBVMN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.38, ALogP 2.35, HBA 4, HBD 2, PSA 73.91, QED 0.91
Compound (SMILES): CCCCNC(=O)N1Cc2n[nH]c(NC(=O)Cc3ccc(N4CCCC4)cc3)c2C1
InChIKey: IPWGWCRUNGLOHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibitory activity against p42MAPK
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 410.52, ALogP 3.02, HBA 4, HBD 3, PSA 93.36, QED 0.61
Compound (SMILES): C[C@@H](NC(=O)c1cccnc1Oc1ccc(F)cc1)c1cccs1
InChIKey: LRQBXHMVEXEFBO-GFCCVEGCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 342.4, ALogP 4.57, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): c1nc(CC2CCN(CCCOc3ccc(CN4CCCCC4)cc3)CC2)c[nH]1
InChIKey: AVPZIXKJIIIBCX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.58, ALogP 4.12, HBA 4, HBD 1, PSA 44.39, QED 0.65
Compound (SMILES): Cc1cc(N2CCC(N(C)C)C2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: CZWSYXZZHCDDJY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]myo-inositol from human MCH1 receptor expressed in CHO cell by IP3 assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 488.51, ALogP 4.6, HBA 6, HBD 1, PSA 66.93, QED 0.52
Compound (SMILES): O=C(Nc1ncccn1)N1CCC(Cc2c[nH]cn2)CC1
InChIKey: KIODMZJPZWFWHF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 286.34, ALogP 1.69, HBA 4, HBD 2, PSA 86.8, QED 0.9
Compound (SMILES): CCN(CC)Cc1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: DOPXQNGVZQOQIJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 384.57, ALogP 3.98, HBA 4, HBD 1, PSA 44.39, QED 0.6
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: XLRMUDACQWWLNV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]myo-inositol from human MCH1 receptor expressed in CHO cell by IP3 assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 476.5, ALogP 4.46, HBA 6, HBD 1, PSA 66.93, QED 0.49
Compound (SMILES): O=C(NC[C@@H]1CCN2CCC[C@@H]12)c1cc(Cl)cn2ccnc12
InChIKey: SKYGATVDBNOBSE-FZMZJTMJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine receptor D1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.81, ALogP 2.2, HBA 4, HBD 1, PSA 49.64, QED 0.94
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1ccccc1NCc1ccncc1
InChIKey: QPJBZGJXBJLNQV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 354.41, ALogP 4.49, HBA 4, HBD 2, PSA 66.91, QED 0.55
Compound (SMILES): CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: BBTIMXAYZRWPNG-VJSFXXLFSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against BuChE from horse serum
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 414.72, ALogP 8.02, HBA 1, HBD 1, PSA 20.23, QED 0.44
Compound (SMILES): CCC(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC(O)C4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: OZIAZQBXQMKSLA-XMWGPCPVSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against BuChE from horse serum
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.72, ALogP 6.11, HBA 3, HBD 3, PSA 60.69, QED 0.43
Compound (SMILES): CCC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: CIZGZRCBMJRIFK-VRGDKWBFSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against BuChE from horse serum
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 430.72, ALogP 7, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: UNBKHVKAEFBHAN-IWAMNEIESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against BuChE from horse serum
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 446.72, ALogP 5.97, HBA 3, HBD 3, PSA 60.69, QED 0.44
Compound (SMILES): CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CCC2C3C=CC4=C[C@@H](O)C[C@H](O)[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: MVMHIMFXUANMIR-IWAMNEIESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against BuChE from horse serum
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 444.7, ALogP 5.74, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C)C(C)C
InChIKey: AHQRPBWVJHINRW-XHVUHYHXSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against BuChE from horse serum
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 426.69, ALogP 7.12, HBA 2, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O
InChIKey: SSDRFTJAKXCHTF-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O
InChIKey: SSDRFTJAKXCHTF-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CC(C)(O)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1
InChIKey: YRAQEMCYCSSHJG-NSHDSACASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.26, ALogP 1.87, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C
InChIKey: YXXHYKUZOXXRTH-RARRPLSXSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against BuChE from horse serum
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.67, ALogP 6.78, HBA 3, HBD 1, PSA 38.69, QED 0.38
Compound (SMILES): CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C
InChIKey: ZFRLPKWDPDXIMP-BLDYNFBXSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against BuChE from horse serum
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 410.69, ALogP 7.58, HBA 1, HBD 1, PSA 20.23, QED 0.46
Compound (SMILES): COC(=O)c1c(OCCN(C)C)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O
InChIKey: LAGLTBCHFAHIEE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against PDGFRbeta kinase
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 443.46, ALogP 4.09, HBA 7, HBD 0, PSA 86.05, QED 0.38
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: VHSIAYLBCLUAFT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 514.8, ALogP 6.39, HBA 5, HBD 1, PSA 81.06, QED 0.32
Compound (SMILES): CC(=O)N(CC(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)c1ccccc1
InChIKey: SJHKJRARQHDQKM-FCHUYYIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.5, ALogP 2.31, HBA 4, HBD 1, PSA 64.09, QED 0.78
Compound (SMILES): CN(C(=O)CNc1ccc(NS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: XNTWBVQHBKQHRL-LEWJYISDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.57, ALogP 1.74, HBA 6, HBD 3, PSA 101.98, QED 0.54
Compound (SMILES): CCN(CC)CCOc1c(C(=O)OC)c2c3c(oc2c2ccccc12)C(=O)c1ccccc1C3=O
InChIKey: OHYFDYUPUPHUDP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against PDGFRbeta kinase
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.51, ALogP 4.87, HBA 7, HBD 0, PSA 86.05, QED 0.31
Compound (SMILES): COC(=O)c1c(OCCCN(C)C)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O
InChIKey: QROZNTBKLCEHDK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against PDGFRbeta kinase
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 457.48, ALogP 4.48, HBA 7, HBD 0, PSA 86.05, QED 0.27
Compound (SMILES): COC(=O)c1c(OCCN2CCCC2)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O
InChIKey: MPRJXIBHCLPEPI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against PDGFRbeta kinase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 469.49, ALogP 4.62, HBA 7, HBD 0, PSA 86.05, QED 0.35
Compound (SMILES): CC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: UYDKZSOZIDJSJS-QTGUNEKASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 337.51, ALogP 5.01, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: KGGHNNBMUDVWMS-BPUDTRNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.53, ALogP 5.4, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](c2ccccc2)C[C@@]1(C)c1cccc(O)c1
InChIKey: OSWHXGQRTJIDDD-NJTBCWBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.55, ALogP 5.98, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](Cc2ccccc2)C[C@@]1(C)c1cccc(O)c1
InChIKey: RYZDUFJVVMVCJX-QBMXVRPASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 399.58, ALogP 5.85, HBA 2, HBD 1, PSA 23.47, QED 0.56
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](CCc2ccccc2)C[C@@]1(C)c1cccc(O)c1
InChIKey: QXGODTNSOZTPPI-TZIIFLTASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 413.61, ALogP 6.24, HBA 2, HBD 1, PSA 23.47, QED 0.5
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCCc1ccccc1
InChIKey: PQPOQASWNKXWGE-QUURXOELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 365.56, ALogP 5.79, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1C
InChIKey: MNGYQAYMFXQRBL-YSVLISHTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 261.41, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CC
InChIKey: BBWJYOVFJGUTSY-YXJHDRRASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 275.44, ALogP 4.18, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: QNJAKUMXJFWQOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibitory activity against CSK
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 580.69, ALogP 4.63, HBA 10, HBD 3, PSA 121.73, QED 0.21
Compound (SMILES): C[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: PQWVLTVOZZLFQY-NJNPRVFISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 323.48, ALogP 4.62, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](CCCc2ccccc2)C[C@@]1(C)c1cccc(O)c1
InChIKey: OUWLFPDEWNFHLB-PDVBFRJSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 427.63, ALogP 6.63, HBA 2, HBD 1, PSA 23.47, QED 0.44
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3cccnc3c21
InChIKey: IXEONLGAFBTDDR-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5HT2A
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1
InChIKey: UIDNJSJRQSMKIV-JGGQBBKZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 247.38, ALogP 3.45, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1Cc1ccccc1
InChIKey: STAHNRBMYYBQQC-QTGUNEKASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 337.51, ALogP 5.36, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC(C)[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: LUDLDYBUCPLMCL-WDJPJFJCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 351.53, ALogP 5.26, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: NAJNBKZODYMPGW-QUURXOELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 365.56, ALogP 5.79, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): COc1ccccc1CN[C@@H](C)Cn1ccc2ccc3ncccc3c21
InChIKey: QYFDJULDEBKKKE-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5HT2A
Measurement: Ki = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.45, ALogP 4.38, HBA 4, HBD 1, PSA 39.08, QED 0.56
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](CCN)C[C@@]1(C)c1cccc(O)c1
InChIKey: AVDLRCXTQMKTCH-QTGUNEKASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 352.52, ALogP 3.95, HBA 3, HBD 2, PSA 49.49, QED 0.83
Compound (SMILES): CC(=O)NCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: GUSBPHHTGKVYTP-DNVKUUNQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 394.56, ALogP 4.13, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): COC(=O)c1c(OCCN2CCCCC2)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O
InChIKey: KSKXCLMAVSEKHS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against PDGFRbeta kinase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 483.52, ALogP 5.01, HBA 7, HBD 0, PSA 86.05, QED 0.32
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCC1CCCCC1
InChIKey: WKHUJGFKHHPASV-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5HT2A
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 321.47, ALogP 4.75, HBA 3, HBD 1, PSA 29.85, QED 0.73
Compound (SMILES): O=c1c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c2cc(F)ccc2n1CCC1CC1
InChIKey: QEMCDXCXSVPAAB-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), GB virus-B
UniProt: Q69422
Assay: Inhibitory activity against virus GBV-B polymerase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.46, ALogP 3.02, HBA 6, HBD 2, PSA 100.76, QED 0.67
Compound (SMILES): C=CCN[C@@H](C)Cn1ccc2ccc3ncccc3c21
InChIKey: QEQBGMMNBYPMCR-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5HT2A
Measurement: Ki = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 265.36, ALogP 3.35, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): C[C@H](N)Cn1ccc2cc(Cl)c3ncccc3c21
InChIKey: GSMBZPFAFVMZKF-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5HT2A
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 259.74, ALogP 3.19, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): O=C(O)Cn1ccc2ccc(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)cc21
InChIKey: OQVNJRQZIUNACE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPAR alpha transactivation activity in Huh7 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.53, ALogP 5.96, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: ZXWVCCFKIRBLDP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]L-783483 from human PPAR alpha by SPA assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](CCNC(=O)c2ccccc2)C[C@@]1(C)c1cccc(O)c1
InChIKey: LNEHCLOLWAQHIF-NTGKZJMKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 456.63, ALogP 5.42, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CCC(=O)c4ccccc43)CC2)cc(C(F)(F)F)n1
InChIKey: FKHBHNWGBJHKGW-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory activity against dopamine D5 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.6, ALogP 4.7, HBA 6, HBD 0, PSA 69.64, QED 0.52
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: DEKKPOFNXDYMKA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPAR alpha transactivation activity in Huh7 cells
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](CCN2CCCC2)C[C@@]1(C)c1cccc(O)c1
InChIKey: RWTHZAWTEOQTJR-GEWUYGHSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.61, ALogP 5.09, HBA 3, HBD 1, PSA 26.71, QED 0.69
Compound (SMILES): O=C(O)Cn1ccc2c(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cccc21
InChIKey: OSODZFHPHPHFGP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPAR alpha transactivation activity in Huh7 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.46, ALogP 4.94, HBA 5, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCC
InChIKey: NHWSLIKPWGFCKE-KVSKMBFKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 289.46, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCCN1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC
InChIKey: VIPXJADEILSYRZ-ILZDJORESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 303.49, ALogP 4.96, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCCCN1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC
InChIKey: COMBRMJRXRQTHS-FBBABVLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 317.52, ALogP 5.35, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): CCCCCCN1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC
InChIKey: CWLAOZOVCXCXKJ-CZTZKLFOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 331.54, ALogP 5.74, HBA 2, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): O=C(O)Cn1ccc2cc(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)ccc21
InChIKey: YLXUCIABXCKZJS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPAR alpha transactivation activity in Huh7 cells
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 479.53, ALogP 5.96, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C/Cl)C1CC[C@@H]2O
InChIKey: PHKKCWVLOCDAJQ-ALBGZISYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 1436 nM (pChEMBL 5.840000152587891)
Descriptors: MW 336.9, ALogP 4.4, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(O)c1
InChIKey: UWJUQVWARXYRCG-HIFRSBDPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.35, ALogP 2.33, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): CCCc1c(OCCCOc2ccc3ccn(CC(=O)O)c3c2)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: PMPUMRAPFFYFRW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPAR alpha transactivation activity in Huh7 cells
Measurement: EC50 = 2475 nM (pChEMBL 5.610000133514404)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): CCCCCCCCNC(=O)[C@H](COP(O)(O)=S)NC(=O)CCCCCCC
InChIKey: VNBIUEOBRLCNQI-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at LPA3 receptor transfected RH7777 cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 438.57, ALogP 3.53, HBA 4, HBD 4, PSA 107.89, QED 0.19