lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: OMYOVWAUIIJSPG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 368.19, ALogP 3.1, HBA 5, HBD 2, PSA 79.8, QED 0.69
Compound (SMILES): O=C(C#CCCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: JJHXVSSJRMTBMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 454.89, ALogP 3.23, HBA 7, HBD 2, PSA 92.27, QED 0.57
Compound (SMILES): O=C(C#CCCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Br)c3)ncnc2cn1
InChIKey: DPNQFVJNRXPIOB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 499.34, ALogP 3.33, HBA 7, HBD 2, PSA 92.27, QED 0.52
Compound (SMILES): O=C(C#CCCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: FKXXCQSSSCJHOZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 452.92, ALogP 4.38, HBA 6, HBD 2, PSA 83.04, QED 0.56
Compound (SMILES): COc1cc(CCCN(C)C)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: QJXYANOGESSWIK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 10% human serum by fluorescence polarization assay
Measurement: Ki = 5660 nM (pChEMBL 5.25)
Descriptors: MW 648.81, ALogP 6.09, HBA 9, HBD 2, PSA 130.88, QED 0.07
Compound (SMILES): CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@@H](CCN4CCOCC4)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: NLJIRQSWGBPYHN-MHZLTWQESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of gelatin
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 681.88, ALogP 5.64, HBA 10, HBD 2, PSA 134.12, QED 0.13
Compound (SMILES): CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: ITEIWMMRRYTVOC-XMMPIXPASA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of gelatin
Measurement: EC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 653.83, ALogP 5.39, HBA 9, HBD 2, PSA 141.96, QED 0.15
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: CQROJTWBKHLEEF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 10% human serum by fluorescence polarization assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 690.84, ALogP 5.86, HBA 10, HBD 2, PSA 140.11, QED 0.07
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: ODNXRXAXPHKAQQ-JGCGQSQUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of gelatin
Measurement: EC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 761.97, ALogP 6.18, HBA 11, HBD 2, PSA 143.35, QED 0.07
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: ODNXRXAXPHKAQQ-YTTGMZPUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of gelatin
Measurement: EC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 761.97, ALogP 6.18, HBA 11, HBD 2, PSA 143.35, QED 0.07
Compound (SMILES): Cc1c(O)nsc1C1CCNCC1
InChIKey: TVYLWJFICSYNFD-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 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 198.29, ALogP 1.62, HBA 4, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CCCc1c(O)nsc1C1CCNCC1
InChIKey: INIXNNKFVDXPBJ-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 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 226.34, ALogP 2.27, HBA 4, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccccc1
InChIKey: VUKNNEXTWWCNCW-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 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 274.39, ALogP 2.91, HBA 4, HBD 2, PSA 45.15, QED 0.9
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-RUZDIDTESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of gelatin
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): CN(C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-VWLOTQADSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of gelatin
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: IRDWCVIRNKWGSM-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 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 324.45, ALogP 4.06, HBA 4, HBD 2, PSA 45.15, QED 0.76
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 = 2.951 nM (pChEMBL 8.529999732971191)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
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: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
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: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 = 379 nM (pChEMBL 6.420000076293945)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 1717 nM (pChEMBL 5.760000228881836)
Descriptors: MW 314.47, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.57
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: Inhibition of FITC-labeled Bak BH3 peptide binding to His6-tagged GST-fused Bcl-xL (unknown origin) expressed in Escherichia coli BL21 preincubated for 10 mins followed by Bak BH3 peptide addition and measured after 30 mins by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 78.8 nM (pChEMBL 7.099999904632568)
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: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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 = 724.44 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: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CC(=O)c1c(O)c(OCc2ccccc2)c2occc2c1OCc1ccccc1
InChIKey: LLIUIMCUXHPION-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22459
Assay: Effect on blockade of Kv1.4 channel
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
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: Inhibition of human PARP1
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 428.47, ALogP 1.65, HBA 6, HBD 3, PSA 120.86, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(CC3C(C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: BZIUKEPVFXHVPZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 383.81, ALogP 4.3, HBA 5, HBD 2, PSA 79.8, QED 0.66
Compound (SMILES): CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
InChIKey: VIANWBJPMVJZPN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 512.39, ALogP 3.25, HBA 7, HBD 2, PSA 86.28, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(CN3C(C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: JHHLVVDASBMHIL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 441.51, ALogP 2.53, HBA 6, HBD 2, PSA 108.83, QED 0.45
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: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
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: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 455.54, ALogP 2.57, HBA 6, HBD 2, PSA 108.83, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(N3C(C(=O)NO)CCCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: XVLVIDNHSWHJBN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 441.51, ALogP 2.93, HBA 6, HBD 2, PSA 108.83, QED 0.47
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCOCC1)NC(=O)O[C@@H](C)Cc1ccccc1
InChIKey: VUVLQWZOUOAKHY-UQQRSYNHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L in a fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 404.51, ALogP 2.93, HBA 5, HBD 2, PSA 92.26, QED 0.49
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCOCC1)NC(=O)OC(C)(C)C
InChIKey: LOTRMFMPZMRMGH-VLURKWGBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L in a fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L in a fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.49, ALogP 3.83, HBA 4, HBD 2, PSA 83.03, QED 0.59
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCOCC1)NC(=O)O[C@H](Cc1ccccc1)C(C)C
InChIKey: ZQXYZTRTLGOBEJ-VGTLJJBHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L in a fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L in a fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 476.62, ALogP 5.59, HBA 4, HBD 2, PSA 83.03, QED 0.37
Compound (SMILES): C[C@@H](NC(=O)c1cccnc1Oc1ccc(F)cc1)c1cccs1
InChIKey: LRQBXHMVEXEFBO-GFCCVEGCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of PDE4C
Measurement: IC50 = 1378 nM (pChEMBL 5.860000133514404)
Descriptors: MW 342.4, ALogP 4.57, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=C(NC[C@@H]1CCN2CCC[C@@H]12)c1cc(Cl)cn2ccnc12
InChIKey: SKYGATVDBNOBSE-FZMZJTMJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 354.41, ALogP 4.49, HBA 4, HBD 2, PSA 66.91, QED 0.55
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
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(=O)Nc1c(C(C)=O)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: VHSIAYLBCLUAFT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: GPCRScan assay: inhibition of Sigma 1
Measurement: Ki = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 514.8, ALogP 6.39, HBA 5, HBD 1, PSA 81.06, QED 0.32
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: QNJAKUMXJFWQOG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 580.69, ALogP 4.63, HBA 10, HBD 3, PSA 121.73, QED 0.21
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3cccnc3c21
InChIKey: IXEONLGAFBTDDR-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): COc1ccccc1CN[C@@H](C)Cn1ccc2ccc3ncccc3c21
InChIKey: QYFDJULDEBKKKE-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B
Measurement: Ki = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.45, ALogP 4.38, HBA 4, HBD 1, PSA 39.08, QED 0.56
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCC1CCCCC1
InChIKey: WKHUJGFKHHPASV-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B
Measurement: Ki = 624 nM (pChEMBL 6.210000038146973)
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: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibitory activity against human DNA-polymerase-beta
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B
Measurement: Ki = 18 nM (pChEMBL 7.75)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPAR gamma 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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: DEKKPOFNXDYMKA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPAR gamma transactivation activity in Huh7 cells
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): O=C(O)Cn1ccc2c(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cccc21
InChIKey: OSODZFHPHPHFGP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPAR gamma 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): O=C(O)Cn1ccc2cc(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)ccc21
InChIKey: YLXUCIABXCKZJS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPAR gamma transactivation activity in Huh7 cells
Measurement: EC50 = 1630 nM (pChEMBL 5.789999961853027)
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: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPAR gamma transactivation activity in Huh7 cells
Measurement: EC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): CCCCCCCC(=O)OC[C@H](COP(O)(O)=S)OC(=O)CCCCCCC
InChIKey: CUXSKJSPPDINEH-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at LPA3 receptor transfected RH7777 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.54, ALogP 4.39, HBA 6, HBD 2, PSA 102.29, QED 0.18
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3ccncc3c21
InChIKey: WLQHTTMOCDZDRH-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccc2ccccc2c1
InChIKey: HECOADMZVNOEPY-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 365.48, ALogP 5.52, HBA 3, HBD 1, PSA 29.85, QED 0.44
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3cnccc3c21
InChIKey: DBBQAOGBHMWNBA-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B
Measurement: Ki = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccc2c(c1)OCO2
InChIKey: CARSKLMPPXNAOS-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 359.43, ALogP 4.1, HBA 5, HBD 1, PSA 48.31, QED 0.58
Compound (SMILES): C=C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: RRDYXHHANIMNOJ-BHZMNEKRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 302.46, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(COc2ccc3c(c2)CCC3)c1
InChIKey: JZJPIXSLZQLFLX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 357.45, ALogP 4.68, HBA 2, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1ccc2ccn(CC(=O)O)c2c1
InChIKey: CHUOXAKJPAYADI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPAR gamma transactivation activity in Huh7 cells
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 489.54, ALogP 5.9, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): O=C(O)Cn1ccc2c(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)cccc21
InChIKey: PPVXGVGCRLCSQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPAR gamma 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): Cc1ccccc1CN[C@@H](C)Cn1ccc2ccc3ncccc3c21
InChIKey: XWFUGWXBKUSWFS-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 329.45, ALogP 4.68, HBA 3, HBD 1, PSA 29.85, QED 0.58
Compound (SMILES): O=C(O)Cn1ccc2ccc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cc21
InChIKey: ARANAEFVKLANAH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPAR gamma 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): CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1cccc2c1ccn2CC(=O)O
InChIKey: USVDKVGSRMENDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPAR gamma transactivation activity in Huh7 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.54, ALogP 5.9, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1ccc2c(ccn2CC(=O)O)c1
InChIKey: XNMKUDNOJPRNBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPAR gamma transactivation activity in Huh7 cells
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 489.54, ALogP 5.9, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): O=C(O)Cn1ccc2cc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)ccc21
InChIKey: KAFMYLUZZVTZNM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPAR gamma transactivation activity in Huh7 cells
Measurement: EC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 447.46, ALogP 4.94, HBA 5, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccccc1Cl
InChIKey: DRERWZQTMBLMNH-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 349.87, ALogP 5.02, HBA 3, HBD 1, PSA 29.85, QED 0.55
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccccc1
InChIKey: OCWOUQYVSKKXRS-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 315.42, ALogP 4.37, HBA 3, HBD 1, PSA 29.85, QED 0.59
Compound (SMILES): CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC
InChIKey: XYSBQYUENLDGMI-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at LPA3 receptor transfected RH7777 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 424.47, ALogP 4.27, HBA 6, HBD 2, PSA 119.36, QED 0.19
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: ZVSFNBNLNLXEFQ-RQZHXJHFSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused mouse ERRgamma ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 417.55, ALogP 5.06, HBA 4, HBD 2, PSA 52.93, QED 0.45
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C/F)C1CC[C@@H]2O
InChIKey: QNHUAOAFGVCXEA-ALBGZISYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 320.45, ALogP 4.13, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccs2)c1
InChIKey: LKPHCDSDJRIFEE-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 336.42, ALogP 4.56, HBA 3, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C\Cl)C1CC[C@@H]2O
InChIKey: PHKKCWVLOCDAJQ-ZIQYJYPFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 336.9, ALogP 4.4, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3ncccc3c21
InChIKey: SDEXYLCQNBTWLI-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C\F)C1CC[C@@H]2O
InChIKey: QNHUAOAFGVCXEA-ZIQYJYPFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 320.45, ALogP 4.13, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2ncoc2c1
InChIKey: KZYWKHUJTXLNJM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 447.5, ALogP 3.94, HBA 8, HBD 2, PSA 127.17, QED 0.39
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCSCC3)ccn2)no1)c1ccc2c(c1)OCO2
InChIKey: GTSHXMCHGDUGRQ-IBGZPJMESA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 525.63, ALogP 3.98, HBA 10, HBD 2, PSA 122.84, QED 0.33
Compound (SMILES): CCCC(C(=O)c1ccc(-c2ccco2)cc1)N1CCCC1
InChIKey: ULUHBYVKNOUSDX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 297.4, ALogP 4.39, HBA 3, HBD 0, PSA 33.45, QED 0.74
Compound (SMILES): CCCC(CN1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: MEMCHWOZQTXCNY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.26, ALogP 4.69, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: DZULEPZTNHLZTO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 286.2, ALogP 4.05, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CN(C)C(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: SSKBQNVCIHZKNS-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity to rat Adenosine A3 receptor
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 558.76, ALogP 1.4, HBA 9, HBD 3, PSA 125.63, QED 0.32
Compound (SMILES): C/C=C/[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: IPSPNXNCRNDAPA-QYLAZLGHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CC/C=C\[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: XWXPYFOXMZUJSC-CFFQFHGKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 330.51, ALogP 4.62, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: OVYKEJLIVZMZRM-MGBGTMOVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of 3% fetal bovine serum
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 775.99, ALogP 6.57, HBA 11, HBD 2, PSA 143.35, QED 0.06
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCC2
InChIKey: UEIWSFUOMHYAMK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 448.52, ALogP 3.73, HBA 7, HBD 2, PSA 110.37, QED 0.51
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2
InChIKey: PRTDUHZCDXSBIZ-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of Integrin alphav-beta5 receptor expressed in HEK293 cell line
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 450.5, ALogP 3.53, HBA 8, HBD 2, PSA 119.6, QED 0.5
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCOCC3)ccn2)no1)c1ccc2c(c1)OCO2
InChIKey: LWHWQLNSWIQIMG-IBGZPJMESA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 509.56, ALogP 3.27, HBA 10, HBD 2, PSA 132.07, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)C(CC(C)C)N2CCCC2)cc1
InChIKey: GMWFVXBLHOYMAG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 259.39, ALogP 3.69, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): C=CCC(C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: JREHJCKVQXOMFL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 243.35, ALogP 3.22, HBA 2, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): O=C(C#CCO)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: TVQHGTHLBVLBIA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 370.77, ALogP 3.1, HBA 5, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): CCN(CC)CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: FQGVUAQWOXXERW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 425.9, ALogP 4.45, HBA 5, HBD 2, PSA 70.15, QED 0.57
Compound (SMILES): C=CCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: SIFVHGKZPNIKBO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 298.21, ALogP 4.22, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): CCCCC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: PEOYVSCYYMEJBB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.84, ALogP 4.69, HBA 5, HBD 2, PSA 79.8, QED 0.48
Compound (SMILES): CCN(CC)CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: MCIZZPUSTVXXPG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 426.88, ALogP 3.84, HBA 6, HBD 2, PSA 83.04, QED 0.58
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: RVIFTTGMSLOWED-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin in absence of Zn2+
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 237.27, ALogP 1.91, HBA 3, HBD 3, PSA 91.44, QED 0.47
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JXJRUAGROQMNET-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity to rat Adenosine A3 receptor
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 574.83, ALogP 2.12, HBA 9, HBD 3, PSA 116.4, QED 0.31
Compound (SMILES): CNc1cccc(CCCc2noc(CC(CC(=O)O)c3ccc4c(c3)OCO4)n2)n1
InChIKey: ZYPBXFINEXHXPV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.46, ALogP 3.21, HBA 8, HBD 2, PSA 119.6, QED 0.51
Compound (SMILES): CN(C)CCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: NIOPGFLOQNHRPP-AREMUKBSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of 3% fetal bovine serum
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 653.87, ALogP 6.25, HBA 9, HBD 2, PSA 124.89, QED 0.12
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCCCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: HCRVHCSWPNGASC-UUWRZZSWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of 3% fetal bovine serum
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 790.02, ALogP 6.96, HBA 11, HBD 2, PSA 143.35, QED 0.04
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCCCN)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: FKXZASURJKOHMN-JGCGQSQUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of 3% fetal bovine serum
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 761.97, ALogP 6.36, HBA 11, HBD 3, PSA 166.13, QED 0.04
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MDZKJHQSJHYOHJ-LLICELPBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of GST-tagged human TCPTP
Measurement: IC50 = 19470 nM (pChEMBL 4.710000038146973)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: NLJIRQSWGBPYHN-HHHXNRCGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of 3% fetal bovine serum
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 681.88, ALogP 5.64, HBA 10, HBD 2, PSA 134.12, QED 0.13
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: SWGIDRBGIJDBQO-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Inhibition of binding of wild type mBIMBH3 peptide to human Bcl-W delta C29 (C29S/A128E) mutant by surface plasmon resonance competition experiment
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 551.62, ALogP 5.72, HBA 7, HBD 2, PSA 118.41, QED 0.11
Compound (SMILES): C#C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: ZHNQRSBGNGHLJT-BHZMNEKRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 300.44, ALogP 3.28, HBA 2, HBD 2, PSA 40.46, QED 0.53