lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)c2ccccc21
InChIKey: GHPUUPNFOOAKIE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 388.25, ALogP 4.54, HBA 4, HBD 1, PSA 58.22, QED 0.62
Compound (SMILES): Cc1cc2nc(N3CCC4(CC3)OC(=O)c3ccccc34)[nH]c2cc1C
InChIKey: RDJJUXMRGNTCEE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 347.42, ALogP 3.85, HBA 4, HBD 1, PSA 58.22, QED 0.68
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(F)c(F)cc4[nH]3)CC2)c2ccccc21
InChIKey: QGOAHRMVFCYWPZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 355.34, ALogP 3.51, HBA 4, HBD 1, PSA 58.22, QED 0.68
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3cccc(F)c3)CC2)c(F)c1
InChIKey: BJTJSPZJZKJEOQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.55, ALogP 4.2, HBA 5, HBD 0, PSA 74.76, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
InChIKey: HKNZTEDDEHCQTQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.47, ALogP 2.4, HBA 7, HBD 0, PSA 88.39, QED 0.54
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
InChIKey: GRHQSFQPVYEQRJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 2.7, HBA 6, HBD 0, PSA 79.16, QED 0.57
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccccc2Cl)CC1
InChIKey: RJISPLJMWXHRML-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.89, ALogP 3.05, HBA 6, HBD 0, PSA 79.16, QED 0.55
Compound (SMILES): Clc1ccccc1-c1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIKey: OBSJEGDIGXCUGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 405.87, ALogP 5.59, HBA 6, HBD 1, PSA 76.58, QED 0.42
Compound (SMILES): Clc1cccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)c1
InChIKey: ZYNRVENAGUBQCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 405.87, ALogP 5.59, HBA 6, HBD 1, PSA 76.58, QED 0.42
Compound (SMILES): Fc1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: NVHFCFINJLHLKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 389.42, ALogP 5.07, HBA 6, HBD 1, PSA 76.58, QED 0.46
Compound (SMILES): Nc1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: GIGAGIKYXUSDHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 386.44, ALogP 4.52, HBA 7, HBD 2, PSA 102.6, QED 0.44
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: BWURVMSADXYTFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 439.42, ALogP 5.95, HBA 6, HBD 1, PSA 76.58, QED 0.37
Compound (SMILES): CCC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MZRKRGQEXLPPNW-PMERELPUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 521.65, ALogP 5.68, HBA 5, HBD 0, PSA 36.02, QED 0.29
Compound (SMILES): CCCC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: PKJFMEUKMLOSSK-HKBQPEDESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 535.68, ALogP 6.07, HBA 5, HBD 0, PSA 36.02, QED 0.25
Compound (SMILES): C=CC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: VGJPOVXZFZAYNR-PMERELPUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 519.64, ALogP 5.45, HBA 5, HBD 0, PSA 36.02, QED 0.23
Compound (SMILES): O=C(Cc1ccccc1)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: UVEPXJKVSPAGIJ-DHUJRADRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 583.72, ALogP 6.51, HBA 5, HBD 0, PSA 36.02, QED 0.17
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: ZHGMDXSHODHWHV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): COC[C@H](O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: DDNDFDDGMCJGHM-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.57, ALogP 2.61, HBA 9, HBD 2, PSA 101.74, QED 0.57
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(Nc5ccc(N6CCNCC6)nn5)cc43)sc2C(=O)N1
InChIKey: AMEKXJGPLKONNT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 492.61, ALogP 2.68, HBA 10, HBD 3, PSA 107.54, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ccc4c(c3)N(c3nc5c(s3)C(=O)NC(C)(C)C5)CCO4)nn2)CC1
InChIKey: SLVOAUDZJJTTLJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 506.64, ALogP 3.02, HBA 10, HBD 2, PSA 98.75, QED 0.55
Compound (SMILES): Cc1cc(C)c(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIKey: BMZAQBGIVVRCCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 436.54, ALogP 3.89, HBA 8, HBD 2, PSA 92.27, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: UVUGBBNUQBSROH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 496.61, ALogP 5.36, HBA 6, HBD 2, PSA 79.63, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: DMTJDVSGJMJVRQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 481.6, ALogP 5.52, HBA 6, HBD 2, PSA 83.29, QED 0.39
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: WSZIRDQCNHJKBA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: VOSXYXQMEFDJMI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 436.94, ALogP 3.89, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): Cc1cc(N2CCN(CCc3ccc4c(c3)NC(=O)CO4)CC2)c2ccc(C)nc2c1
InChIKey: DHKSBFZUOUSCJC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.53, ALogP 3.55, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): O=C1COc2ccc(CCN3CCN(c4cccc5nc(-c6ccccc6)ccc45)CC3)cc2N1
InChIKey: ZSANFFXRVWPAJC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 464.57, ALogP 4.6, HBA 5, HBD 1, PSA 57.7, QED 0.47
Compound (SMILES): Fc1cccc(-c2cc(-c3cnn(C4CCNCC4)c3)on2)c1Cl
InChIKey: OVOHNEZJVPQTDR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 346.79, ALogP 3.92, HBA 5, HBD 1, PSA 55.88, QED 0.78
Compound (SMILES): Clc1cnccc1-c1cc(-c2cnn(C3CCNCC3)c2)on1
InChIKey: AMFFCGIXMCGPIX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 329.79, ALogP 3.18, HBA 6, HBD 1, PSA 68.77, QED 0.8
Compound (SMILES): Clc1sccc1-c1cc(-c2cnn(C3CCNCC3)c2)on1
InChIKey: KKGLVACLAMRVMM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 334.83, ALogP 3.84, HBA 6, HBD 1, PSA 55.88, QED 0.79
Compound (SMILES): Clc1cccc(Cl)c1-c1cc(-c2cnn(C3CCNCC3)c2)on1
InChIKey: CCDQOOKQQKTMOZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 363.25, ALogP 4.44, HBA 5, HBD 1, PSA 55.88, QED 0.75
Compound (SMILES): Cc1cc(-c2cnn(C3CCNCC3)c2)on1
InChIKey: PITRDXBGXXUQET-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 232.29, ALogP 1.77, HBA 5, HBD 1, PSA 55.88, QED 0.86
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: BUDAGVDXUKCPGF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 504.49, ALogP 4.4, HBA 4, HBD 2, PSA 103.78, QED 0.54
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(Cl)c(F)cc4[nH]3)CC2)c2ccccc21
InChIKey: WVYXEXFDXWLPTB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 371.8, ALogP 4.02, HBA 4, HBD 1, PSA 58.22, QED 0.66
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: DLSHZTPFENINFK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 464.44, ALogP 3.41, HBA 6, HBD 0, PSA 79.16, QED 0.51
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)o1
InChIKey: HDDDAEIHJFNBGK-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 411.46, ALogP 4.92, HBA 4, HBD 2, PSA 79.54, QED 0.49
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: FEEXBZJKUGASDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.5, ALogP 4.64, HBA 7, HBD 1, PSA 96.89, QED 0.43
Compound (SMILES): Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@@H]3CCOC3)CC2)CC1
InChIKey: AQXFSOLTNZQWIK-HXUWFJFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 535.62, ALogP 0.83, HBA 9, HBD 2, PSA 152.51, QED 0.4
Compound (SMILES): CC1(CN[C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
InChIKey: YGNQFXKRHBOPDC-CZYKHXBRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki = 5248 nM (pChEMBL 5.28000020980835)
Descriptors: MW 453.54, ALogP 1.59, HBA 6, HBD 6, PSA 130.92, QED 0.25
Compound (SMILES): Cc1ccc(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIKey: YTFVFLULFAFNTO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.51, ALogP 3.58, HBA 8, HBD 2, PSA 92.27, QED 0.67
Compound (SMILES): Cc1nn(-c2cccc(C(C)C)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIKey: KJXJPUPIAYZGOR-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 1476 nM (pChEMBL 5.829999923706055)
Descriptors: MW 370.5, ALogP 6.03, HBA 4, HBD 1, PSA 42.74, QED 0.47
Compound (SMILES): Cc1nn(-c2cccc(C#N)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIKey: BVODXCQNNKPJJA-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 353.43, ALogP 4.77, HBA 5, HBD 1, PSA 66.53, QED 0.57
Compound (SMILES): Cc1nn(-c2cccc(N(C)C)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIKey: YBCXNIYSNJHIKZ-INIZCTEOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 371.49, ALogP 4.97, HBA 5, HBD 1, PSA 45.98, QED 0.54
Compound (SMILES): C=CCOc1cccc2oc(=O)ccc12
InChIKey: JYGUAPWLBSTNAB-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 202.21, ALogP 2.36, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: XVADHDMBJZSCMU-VOFJOIQMSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by FLIPR
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 2168.47
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: SYVQDFCJNRAFPH-BVCBVEMZSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by FLIPR
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 2132.44
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: UGJOJPZAKXRAEJ-NQLQJRLXSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by FLIPR
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 2134.48
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: JSPKKCWZLZITMA-BZFYWAHNSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by FLIPR
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 2088.38
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: LMZGEEBAWYYYHN-HXYMQUGUSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by FLIPR
Measurement: EC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 2159.46
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: GAXLGYSIHAYPLD-AMESULNGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by FLIPR
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 2159.51
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: LJVLGWPWDMUVCZ-XJEBPGRNSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by FLIPR
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 2145.48
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: MWGAKWGCQBCURT-XJEBPGRNSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by FLIPR
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 2130.46
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: OZFRGCDWCOSNQG-VXZFMANQSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by FLIPR
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 2116.44
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: BFLOSQNJEKTLLF-VXZFMANQSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by FLIPR
Measurement: EC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 2131.45
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: MPQSXTOTLPWFLW-NQLQJRLXSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by FLIPR
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 2117.42
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: GPVYDPRRLPHLPI-XJEBPGRNSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by FLIPR
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 2188.5
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: ZPWZYDKEPUSRDL-AMESULNGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by FLIPR
Measurement: EC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 2201.55
Compound (SMILES): C/N=C(/NC)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: UAAQBBSMEGGXLF-XGYQTWCRSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by FLIPR
Measurement: EC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 2215.57
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: OJQXOVWOOKRXTC-XGYQTWCRSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by FLIPR
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 2215.57
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: ZTWGWAKMLKEPJQ-XJEBPGRNSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by FLIPR
Measurement: EC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 2232.52
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: HFVMZWBURLFTEJ-AMESULNGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by FLIPR
Measurement: EC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 2255.51
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: LHYTYPWJWYNCJE-PMQYQNHMSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by FLIPR
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 2174.52
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: APTIRPBGXMQXIE-AMESULNGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by FLIPR
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 2201.55
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12
InChIKey: BOSZJNSICHFHMA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of his-tagged SARS CoV-2 main protease expressed in HEK cells using Boc-Abu-Tle-Leu-Gln-AMC as substrate
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 272.69, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cccc2cc[nH]c12
InChIKey: FDPMNGSSFLFBSI-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS 3Clpro measured by rate of reaction
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 272.69, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): O=C1COc2ccc(CCN3CCN(c4nccc5ccccc45)CC3)cc2N1
InChIKey: BPWHCSFECAFTAM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 388.47, ALogP 2.93, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): O=C1COc2ccc(CCN3CCN(c4cccc5cccnc45)CC3)cc2N1
InChIKey: RAKPJSOFWXNMNH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 388.47, ALogP 2.93, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): Cc1ncc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: MFXBZHUMNFXYOS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.49, ALogP 2.63, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@H](NC(=O)[C@H](C)N)C(=O)O
InChIKey: ZSYIAUXMQLVKIL-BLTCOFLISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 369.42, ALogP -0.61, HBA 6, HBD 4, PSA 147.82, QED 0.4
Compound (SMILES): c1nn(C2CCNCC2)cc1-c1cc(C2CCCCC2)no1
InChIKey: SDZAOALNBVILHY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 300.41, ALogP 3.51, HBA 5, HBD 1, PSA 55.88, QED 0.94
Compound (SMILES): Clc1ccccc1-c1cc(-c2cnc(C3CCNCC3)s2)on1
InChIKey: CDIJNDSAFKAFTM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 345.85, ALogP 4.59, HBA 5, HBD 1, PSA 50.95, QED 0.75
Compound (SMILES): Cn1c(-c2cc(-c3c(F)cccc3Cl)no2)cnc1C1CCNCC1
InChIKey: GIPQOUBHCGMGFM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 360.82, ALogP 4, HBA 5, HBD 1, PSA 55.88, QED 0.77
Compound (SMILES): CCn1c(-c2cc(-c3c(F)cccc3Cl)no2)cnc1C1CCNCC1
InChIKey: REISQSFVUDAFPJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 374.85, ALogP 4.48, HBA 5, HBD 1, PSA 55.88, QED 0.73
Compound (SMILES): Cn1c(-c2cc(-c3c(F)cccc3Cl)no2)cnc1C1(F)CCNCC1
InChIKey: BQFJTJDULYXNJI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 378.81, ALogP 4.08, HBA 5, HBD 1, PSA 55.88, QED 0.75
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1
InChIKey: LSONWRHLFZYHIN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 306.41, ALogP 3.37, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: PHMPGOJWLISPFK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.52, ALogP 2.74, HBA 6, HBD 1, PSA 89.54, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: QNKSDDQPRLWOEC-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catalytic domains of MMP-3 and MMP-14/MT1-MMP were purchased from EMD Chemicals, Inc. (San Diego, Calif., USA); human recombinant catalytic domains of MMP-1, MMP-8, and MMP-9 were purchased from Enzo Life Sciences, Inc. (Farmingdale, N.Y., USA); human recombinant active ADAM9 and ADAM10 were purchased from R&D Systems (Minneapolis, Minn., USA). Fluorogenic substrates MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 (for MMP-2, MMP-7, MMP-9 and MMP-14) and MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 (for MMP-3) were purchased from Peptides International (Louisville, Ky., USA); Mca-KPLGL-Dpa-AR-NH2 (for MMP-1, MMP-8 and ADAM10) and Mca-PLAQAV-Dpa-RSSSR-NH2 (for ADAM9) were purchased from R&D Systems (Minneapolis, Minn., USA). The Km values for MMP-2, MMP-9 and MMP-14 were the same as previously reported by Gooyit et al. ((2013) J. Med. Chem. 56(20):8139-8150). Inhibitor stock solutions (10 mM) were prepared freshly in DMSO before enzyme inhibition assays. We followed the same methodology for enzyme inhibition studies as reported before by Page-McCaw et al. ((2007) Nat Rev Mol Cell Biol 8(3):221-233). Enzyme inhibition studies were carried out using a Cary Eclipse fluorescence spectrophotometer (Varian, Walnut Creek, Calif., USA). Compound 1 was stable in the buffers used in the kinetic assays.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.46, ALogP 3.33, HBA 5, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): O=S(=O)(CCC(S)CS)c1ccc(Oc2ccccc2)cc1
InChIKey: VALKNOMNTXYCBM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 354.52, ALogP 3.87, HBA 5, HBD 2, PSA 43.37, QED 0.74
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)cs1)c1ccccc1
InChIKey: VMTJQZUZINLEKC-JOCHJYFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.51, ALogP 5.42, HBA 4, HBD 2, PSA 79.29, QED 0.41
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)[C@H](C)O)cc1
InChIKey: VMOSDDURWLNMNG-GXFFZTMASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 342.37, ALogP -0.38, HBA 6, HBD 4, PSA 124.96, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3c(C)noc3C)CC2)cc1
InChIKey: BBCCMNOZBPHYAJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 461.54, ALogP 2.26, HBA 8, HBD 2, PSA 121.97, QED 0.37
Compound (SMILES): Cc1nn(-c2cccc(S(C)(=O)=O)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIKey: FPYKYTAARCRYBS-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 406.51, ALogP 4.31, HBA 6, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): Cc1cc(C)cc(-n2nc(C)c3cnc(N[C@@H](C)c4ccccc4)cc32)c1
InChIKey: APLADIXDVQYNTR-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 356.47, ALogP 5.52, HBA 4, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): Cc1nn(-c2cc(Cl)cc(Cl)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIKey: ZPZIHCYPRUTMCK-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 397.31, ALogP 6.21, HBA 4, HBD 1, PSA 42.74, QED 0.45
Compound (SMILES): Cc1nn(-c2cc(Cl)cc(Br)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIKey: IQCGVYULCXCSLD-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 441.76, ALogP 6.32, HBA 4, HBD 1, PSA 42.74, QED 0.4
Compound (SMILES): Cc1nn(-c2cc(Cl)cc(CCC(=O)O)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIKey: JZZXVHOSYLFGAM-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 434.93, ALogP 5.57, HBA 5, HBD 2, PSA 80.04, QED 0.4
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccccc1NC(=O)c1ccc(F)cc1
InChIKey: BWGDDMCKTOEDDM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]IDAM from SERT in rat brain cortex membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 380.49, ALogP 5.29, HBA 3, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(Cl)cc1NC(=O)c1ccc(F)cc1
InChIKey: WTYXDWNXFMLYJZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]IDAM from SERT in rat brain cortex membrane
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 414.93, ALogP 5.94, HBA 3, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(Br)cc1NC(=O)c1ccc(F)cc1
InChIKey: RFQRIBDCFRIQJX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]IDAM from SERT in rat brain cortex membrane
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.38, ALogP 6.05, HBA 3, HBD 1, PSA 32.34, QED 0.49
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(I)cc1NC(=O)c1ccc(F)cc1
InChIKey: OJCSIBAAOOBVQU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]IDAM from SERT in rat brain cortex membrane
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 506.38, ALogP 5.9, HBA 3, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): CNCc1ccccc1Sc1ccc(C)cc1NC(=O)c1ccc(F)cc1
InChIKey: SAGAKZDNFJIHDD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]MADAM from SERT in rat brain cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 380.49, ALogP 5.26, HBA 3, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: KGVROJQOCQABGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: JAELRPUWEUXJPW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.53, ALogP 3.26, HBA 5, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): CCN1C(=O)COc2ccc(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cc21
InChIKey: HFPMFXUJDFZECD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 48.91, QED 0.62
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cc(F)c5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: PRYHARAEUCUVIY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1cc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2[nH]1
InChIKey: FXJMAIABWURTRB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 390.49, ALogP 3.17, HBA 4, HBD 2, PSA 60.6, QED 0.72
Compound (SMILES): CC1(C)Cc2cccc(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)c2O1
InChIKey: SPYRKRZLYSXVFE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 407.51, ALogP 3.1, HBA 5, HBD 1, PSA 54.04, QED 0.84
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
InChIKey: YLYRPYGRRKBVPO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 393.45, ALogP 4.26, HBA 7, HBD 2, PSA 94.54, QED 0.43
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
InChIKey: OLHVMYLPYPPJJK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human recombinant adenosine receptor A2a
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 530.57, ALogP 6.46, HBA 7, HBD 3, PSA 109.65, QED 0.22
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)CCC/C1=C\c1ccc(O)cc1
InChIKey: MGXGEFQCJBBKND-UNZYHPAISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]-cortisone as substrate assessed as formation of cortisol after 60 to 90 mins by radiometric analysis
Measurement: IC50 = 1944 nM (pChEMBL 5.710000038146973)
Descriptors: MW 306.36, ALogP 4.32, HBA 3, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)cc3)C2=O)cc1
InChIKey: ZYMUNTZVOUBQAI-JSAVKQRWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 334.42, ALogP 4.92, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): Cc1ccc(/C=C2\CCC/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIKey: CETXDHNPPYXEOF-OZNQKUEASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 302.42, ALogP 5.52, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): C[C@@H](NC(=O)C1(O)CCOCC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIKey: LWKVMTCIFZPFNU-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 478.89, ALogP 2.59, HBA 8, HBD 2, PSA 115.05, QED 0.58