lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3ccc(F)c(Cl)c3)c2n1
InChIKey: VZTBOCWTRFEYTA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 348.77, ALogP 4.96, HBA 3, HBD 1, PSA 65.36, QED 0.56
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)c1ccc2ccccc2c1
InChIKey: YJQWRAAPDSTDOW-KRWDZBQOSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 507.43, ALogP 4.7, HBA 4, HBD 2, PSA 70.13, QED 0.41
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccnc(N)c3)c(-c3ccc(F)c(Cl)c3)c2n1
InChIKey: PQCPYSVTVBSQJY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.78, ALogP 4.54, HBA 4, HBD 2, PSA 91.38, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccnc(NCc4ccccc4)c3)c(-c3ccc(F)c(Cl)c3)c2n1
InChIKey: NMARHRXJOFFAMY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 453.91, ALogP 6.57, HBA 4, HBD 2, PSA 77.39, QED 0.32
Compound (SMILES): N#Cc1ccc2[nH]c(-c3cnc(N)nc3)c(-c3ccc(F)c(Cl)c3)c2n1
InChIKey: STQVRIVQOZWXBG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.77, ALogP 3.93, HBA 5, HBD 2, PSA 104.27, QED 0.56
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccc(N)nc3)c(-c3ccc(F)c(Cl)c3)c2n1
InChIKey: FCEAJLIPRKASSF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.78, ALogP 4.54, HBA 4, HBD 2, PSA 91.38, QED 0.55
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIKey: KDXXOETZZWRJCY-ORYQWCPZSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.53, ALogP 3.41, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: DSCFFEYYQKSRSV-KLJZZCKASA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-induced mouse BV2 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.18, ALogP -3.18, HBA 6, HBD 5, PSA 110.38, QED 0.3
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2ccccn2c(=O)c1O
InChIKey: HVDXDXDGCBTPSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 313.29, ALogP 1.47, HBA 5, HBD 2, PSA 83.7, QED 0.77
Compound (SMILES): CNc1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: XHOFPLVGTCQULP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 342.33, ALogP 1.51, HBA 6, HBD 3, PSA 95.73, QED 0.67
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2c(CN3CCOCC3)cccn2c(=O)c1O
InChIKey: RFVWFGNMGFRBLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 412.42, ALogP 1.3, HBA 7, HBD 2, PSA 96.17, QED 0.66
Compound (SMILES): CC(=O)N1CCN(Cc2cccn3c(=O)c(O)c(C(=O)NCc4ccc(F)cc4)nc23)CC1
InChIKey: JDIMCPSYKCGUCK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 453.47, ALogP 1.13, HBA 7, HBD 2, PSA 107.25, QED 0.6
Compound (SMILES): O=C(NCc1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12)c1ccccc1
InChIKey: WWPKBJCPIBCDLA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 446.44, ALogP 2.4, HBA 6, HBD 3, PSA 112.8, QED 0.42
Compound (SMILES): CCN(C(=O)CN(C)C)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: OABQDCYPKAONAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 441.46, ALogP 1.38, HBA 7, HBD 2, PSA 107.25, QED 0.57
Compound (SMILES): CCN(C(=O)c1nnc(C)o1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: BDTQUVGOVRWZKO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.43, ALogP 1.83, HBA 9, HBD 2, PSA 142.93, QED 0.44
Compound (SMILES): CCN(C(=O)c1cscn1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: GFNZNFXZEUVGLY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 467.48, ALogP 2.59, HBA 8, HBD 2, PSA 116.9, QED 0.45
Compound (SMILES): CCN(C(=O)c1ccno1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: SRROGGHIEHJFQH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 451.41, ALogP 2.12, HBA 8, HBD 2, PSA 130.04, QED 0.46
Compound (SMILES): CN(C)C(=O)C(=O)N(C)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: IGPCYZSJTNKDBD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 441.42, ALogP 0.52, HBA 7, HBD 2, PSA 124.32, QED 0.57
Compound (SMILES): CCN(CC)C(=O)C(=O)N(CC)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: ITAODOQMELNLOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 483.5, ALogP 1.69, HBA 7, HBD 2, PSA 124.32, QED 0.49
Compound (SMILES): CCN(C(=O)C(=O)N1CCOCC1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: MABLQILTRUMWKO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 497.48, ALogP 0.68, HBA 8, HBD 2, PSA 133.55, QED 0.5
Compound (SMILES): CCN(C(=O)C(=O)N1CCCC1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: KSNAJTNZFNTHTJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 481.48, ALogP 1.44, HBA 7, HBD 2, PSA 124.32, QED 0.53
Compound (SMILES): CCN(C(=O)C(=O)N1CCN(C)CC1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: DPCVFQQKXVQXGN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 510.53, ALogP 0.6, HBA 8, HBD 2, PSA 127.56, QED 0.48
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CCNCC2
InChIKey: OWSWTLJIHVKKIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine form human recombinant 5HT2C receptor expressed in mouse Swiss 3T3 cells by scintillation proximity assay
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 268.38, ALogP 1.06, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCNCC2
InChIKey: VHZRORPQUNCOCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine form human recombinant 5HT2C receptor expressed in mouse Swiss 3T3 cells by scintillation proximity assay
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 302.4, ALogP 2.18, HBA 3, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): O=S(=O)(Nc1ccccc1F)c1ccc2c(c1)CCNCC2
InChIKey: QHWXSLUJCJOQFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine form human recombinant 5HT2C receptor expressed in mouse Swiss 3T3 cells by scintillation proximity assay
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 320.39, ALogP 2.31, HBA 3, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCNCC2
InChIKey: JHQGAWPRLWOPNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine form human recombinant 5HT2C receptor expressed in mouse Swiss 3T3 cells by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 330.45, ALogP 2.2, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CN(CC1CC1)S(=O)(=O)c1ccc2c(c1)CCNCC2
InChIKey: JIGCYFYZHGDACW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine form human recombinant 5HT2C receptor expressed in mouse Swiss 3T3 cells by scintillation proximity assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 294.42, ALogP 1.41, HBA 3, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCCC1
InChIKey: URSLJZKJDROPKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine form human recombinant 5HT2C receptor expressed in mouse Swiss 3T3 cells by scintillation proximity assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 280.39, ALogP 1.16, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCCCC1
InChIKey: KLHRBZTXYTYYAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine form human recombinant 5HT2C receptor expressed in mouse Swiss 3T3 cells by scintillation proximity assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 294.42, ALogP 1.55, HBA 3, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCOCC1
InChIKey: JBRSFEIYDIXRQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine form human recombinant 5HT2C receptor expressed in mouse Swiss 3T3 cells by scintillation proximity assay
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 296.39, ALogP 0.4, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CN(CC1COc2ccccc21)S(=O)(=O)c1ccc2c(c1)CCNCC2
InChIKey: OPBJBLKJIWYZGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine form human recombinant 5HT2C receptor expressed in mouse Swiss 3T3 cells by scintillation proximity assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 372.49, ALogP 2.17, HBA 4, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CC[C@H](Oc2ccccc2Cl)C1
InChIKey: ZKXGFMNPUCAFKG-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 406.94, ALogP 2.87, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCC(Oc2ccccc2)CC1
InChIKey: HJBSESAYYXFMSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 386.52, ALogP 2.61, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCC(Oc2ccccc2F)CC1
InChIKey: FNATWKRSEOYFQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine form human recombinant 5HT2C receptor expressed in mouse Swiss 3T3 cells by scintillation proximity assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.51, ALogP 2.75, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: ZVFFUTQAERXNNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine form human recombinant 5HT2C receptor expressed in mouse Swiss 3T3 cells by scintillation proximity assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.96, ALogP 3.26, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCC(Oc2cccc(Cl)c2)CC1
InChIKey: XZQZILUDMJUORR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 420.96, ALogP 3.26, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): COc1cc(S(=O)(=O)N2CCC(Oc3ccccc3Cl)CC2)c(OC)c2c1CCNCC2
InChIKey: ZPZQTMDWLGZTCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 481.01, ALogP 3.28, HBA 6, HBD 1, PSA 77.1, QED 0.68
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc2c(c1)CCNCC2
InChIKey: MXLYGGPBHQMGJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine form human recombinant 5HT2C receptor expressed in mouse Swiss 3T3 cells by scintillation proximity assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 287.38, ALogP 2.21, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)c1ccccc1F
InChIKey: YSRHIYWQVFYPPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 305.37, ALogP 2.35, HBA 3, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c(c1)CCNCC2
InChIKey: BOAOVVFZDJYTIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 305.37, ALogP 2.35, HBA 3, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1ccc2c(c1)CCNCC2
InChIKey: JZGBLZRMUKFLDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor by cell-based system
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 305.37, ALogP 2.35, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3ccc(Cl)cc3)c2n1
InChIKey: WLWMMWJMSQVQQQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.78, ALogP 4.82, HBA 3, HBD 1, PSA 65.36, QED 0.57
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3ccc(Br)cc3)c2n1
InChIKey: OXTHCEQMNCQZDC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.23, ALogP 4.93, HBA 3, HBD 1, PSA 65.36, QED 0.54
Compound (SMILES): N#Cc1ccc(-c2c(-c3ccncc3)[nH]c3ccc(C#N)nc23)cc1
InChIKey: VERQQIFLZWACIC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 4.04, HBA 4, HBD 1, PSA 89.15, QED 0.6
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3cccc(Cl)c3)c2n1
InChIKey: UNXXKODFVOTBFX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 330.78, ALogP 4.82, HBA 3, HBD 1, PSA 65.36, QED 0.57
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3ccc(F)c(F)c3)c2n1
InChIKey: XSWFPAQEENJOFK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.31, ALogP 4.44, HBA 3, HBD 1, PSA 65.36, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3ccc(F)cc3F)c2n1
InChIKey: GUIYWDJRZMDWEE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.31, ALogP 4.44, HBA 3, HBD 1, PSA 65.36, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]c(-c3cnc4[nH]ccc4c3)c(-c3ccc(F)c(Cl)c3)c2n1
InChIKey: FGZGNQMSLQEFKI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-Met expressed in SF9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.81, ALogP 5.44, HBA 3, HBD 2, PSA 81.15, QED 0.42
Compound (SMILES): COc1cc(C(C)C)c(Oc2cncnc2N)cc1I
InChIKey: UDGFSUIATFMOKQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 385.21, ALogP 3.59, HBA 5, HBD 1, PSA 70.26, QED 0.82
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(C)nc2N)cc1I
InChIKey: QTFCLTPESVOCMB-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.23, ALogP 3.9, HBA 5, HBD 1, PSA 70.26, QED 0.79
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
InChIKey: AATPYXMXFBBKFO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 400.22, ALogP 3.17, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): CNc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIKey: LLVATEXBEPXINI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.25, ALogP 3.63, HBA 6, HBD 2, PSA 82.29, QED 0.73
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(F)(F)F)nc2N)cc1I
InChIKey: WEHMBPFRZVWPRY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 482.24, ALogP 4.56, HBA 6, HBD 2, PSA 82.29, QED 0.59
Compound (SMILES): Nc1ccnc(N2CCC(C(=O)Nc3ccc4ccccc4n3)(c3ccccc3)CC2)c1
InChIKey: DFQNSXQWRIMKRB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.52, ALogP 4.39, HBA 5, HBD 2, PSA 84.14, QED 0.51
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2(c3ccccc3)CCN(c3cc(N)ccn3)CC2)CC1
InChIKey: RGSYANNBEVLWOT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 437.54, ALogP 2.5, HBA 6, HBD 1, PSA 92, QED 0.79
Compound (SMILES): Nc1ccnc(N2CCC(C(=O)N3CCc4ccccc4C3)(c3ccccc3)CC2)c1
InChIKey: IWDSJHMQLGCBQF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.54, ALogP 3.79, HBA 4, HBD 1, PSA 62.46, QED 0.71
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccccc2O)cc1
InChIKey: OOEWKJHFFYCQBM-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.29, ALogP 3.6, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(Cc2ncco2)CC1
InChIKey: GNTGLDHNPBBPGV-KUMHGWDASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 509.7, ALogP 6.12, HBA 6, HBD 0, PSA 50.33, QED 0.3
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(Cc2ccco2)CC1
InChIKey: XPNIFODGUNFQET-WLNZHLEZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 508.71, ALogP 6.73, HBA 5, HBD 0, PSA 37.44, QED 0.28
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)NC(C)C)CC1
InChIKey: DPTAFEGODXQGLH-KUMHGWDASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.73, ALogP 6.05, HBA 4, HBD 1, PSA 53.4, QED 0.44
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)NC(C)(C)C)CC1
InChIKey: UGRIWINFSBETFP-KUMHGWDASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 527.76, ALogP 6.44, HBA 4, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)NC2CCCCC2)CC1
InChIKey: VJGAZDSJPMZIDL-YHTXFFTCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 553.8, ALogP 6.98, HBA 4, HBD 1, PSA 53.4, QED 0.36
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: OKYWCZZUCLHFSJ-YHTXFFTCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 615.74, ALogP 8.19, HBA 4, HBD 1, PSA 53.4, QED 0.24
Compound (SMILES): COc1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4C(F)(F)F)c(C(N)=O)s3)c2c1
InChIKey: CVLJBLIMHPEZJC-GFCCVEGCSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 461.47, ALogP 5.35, HBA 6, HBD 1, PSA 79.37, QED 0.42
Compound (SMILES): COc1ccc(CN2CC3CCC(=O)C2CN3Cc2ccccc2)cc1
InChIKey: TZVJOPQQTYXFME-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 350.46, ALogP 3.11, HBA 4, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): C=CCN1CC2C(=O)CCC1CN2Cc1ccc(OC)cc1
InChIKey: LEUQJCVFQIUAOG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.4, ALogP 2.1, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): c1ccc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc2c1
InChIKey: XDVWQBMTXLVGPY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 2.68, HBA 6, HBD 0, PSA 50.72, QED 0.73
Compound (SMILES): Oc1ccc(CCNc2ncnc3ccc(Br)cc23)cc1
InChIKey: HGCXNYAPLNBFOR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by cell based assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.21, ALogP 3.75, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): Oc1ccc(CCNc2ncnc3ccc(Cl)cc23)cc1
InChIKey: MZQYEXKXFXQJMD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.76, ALogP 3.64, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): Oc1ccc(CCNc2ncnc3ccc(F)cc23)cc1
InChIKey: ZXBOCCFIMJJYTF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by cell based assay
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 283.31, ALogP 3.13, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): Oc1ccc(CCNc2ncnc3ccccc23)cc1
InChIKey: JHOJFXLJJVFCBO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by cell based assay
Measurement: IC50 > 15800 nM (pChEMBL 4.801000118255615)
Descriptors: MW 265.32, ALogP 2.99, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): COc1ccc(CN2CCNCC2)cc1-c1cccc(CNC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: XHMVBARQDPSGNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 459.55, ALogP 3.43, HBA 6, HBD 2, PSA 72.06, QED 0.56
Compound (SMILES): O=C(NCc1cccc(-c2ccc(F)c(CN3CCNCC3)c2)c1)c1ccc2c(c1)OCO2
InChIKey: AYOMMUGPXRFTPJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.51, ALogP 3.56, HBA 5, HBD 2, PSA 62.83, QED 0.61
Compound (SMILES): COc1ccc(-c2cccc(CNC(=O)c3ccc4c(c3)OCO4)c2)cc1CN1CCNCC1
InChIKey: AOZZHVNJTGQRRC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 459.55, ALogP 3.43, HBA 6, HBD 2, PSA 72.06, QED 0.56
Compound (SMILES): Cc1ncc(-c2ccc(C(=O)/N=c3\[nH]c4cc(CN(C)c5ccccc5)ccc4n3CC(C)(C)O)s2)o1
InChIKey: JZBREUNMARWYLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 515.64, ALogP 5.14, HBA 7, HBD 2, PSA 99.65, QED 0.31
Compound (SMILES): Cc1ncc(-c2ccc(C(=O)/N=c3\[nH]c4cc(CNc5ccccc5)ccc4n3CC(C)(C)O)s2)o1
InChIKey: BGMRBNOCQJRDMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 501.61, ALogP 5.12, HBA 7, HBD 3, PSA 108.44, QED 0.29
Compound (SMILES): Cc1ncc(-c2ccc(C(=O)/N=c3\[nH]c4cc(CN(C)C5CCCCC5)ccc4n3CC(C)(C)O)s2)o1
InChIKey: VZWIFOMPMPZKRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 521.69, ALogP 5.27, HBA 7, HBD 2, PSA 99.65, QED 0.35
Compound (SMILES): Cc1ncc(-c2ccc(C(=O)/N=c3\[nH]c4cc(CNC5CCCCC5)ccc4n3CC(C)(C)O)s2)o1
InChIKey: NMTCBMKWFHUPEP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 507.66, ALogP 4.93, HBA 7, HBD 3, PSA 108.44, QED 0.33
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4cc(C(F)(F)F)ccn4)nc3n(CCNC(C)=O)c2=O)cc1
InChIKey: MQCJMILDOYNHBF-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 512.49, ALogP 3.63, HBA 8, HBD 2, PSA 111.03, QED 0.37
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIKey: GVKGOJSGHMSOHB-MHZLTWQESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 635.75, ALogP 1.63, HBA 8, HBD 5, PSA 201.01, QED 0.15
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(C(N)=O)CC2)c1
InChIKey: MPYRGEWLKUBJJE-NRFANRHFSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 543.65, ALogP -0.13, HBA 7, HBD 6, PSA 214.56, QED 0.17
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCCC2)c1
InChIKey: GKBRVKPJRGQUHI-NRFANRHFSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 500.63, ALogP 1.16, HBA 6, HBD 5, PSA 171.47, QED 0.24
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCNCC2)c1
InChIKey: IDRHKJAGRANANS-FQEVSTJZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 501.61, ALogP -0.42, HBA 7, HBD 6, PSA 183.5, QED 0.19
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: DIJNMZDNCSWBBP-QFIPXVFZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 514.65, ALogP 1.41, HBA 6, HBD 5, PSA 171.47, QED 0.24
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIKey: HPNPGMUJDLURDV-NDEPHWFRSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 590.75, ALogP 2.63, HBA 6, HBD 5, PSA 171.47, QED 0.16
Compound (SMILES): CNC(=O)CCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: WKQPAVCHSFLNFO-QHCPKHFHSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 614.73, ALogP -0.66, HBA 8, HBD 6, PSA 220.88, QED 0.13
Compound (SMILES): CCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1CC
InChIKey: PNJCRMDEBZXVND-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 470.67, ALogP 5.63, HBA 5, HBD 1, PSA 52.98, QED 0.4
Compound (SMILES): CCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)n1CC
InChIKey: XITZFKMHZPUYRC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 484.69, ALogP 5.94, HBA 5, HBD 1, PSA 52.98, QED 0.37
Compound (SMILES): CCCn1c(CC)nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C
InChIKey: PZFYXPMBXBOOFR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 498.72, ALogP 6.33, HBA 5, HBD 1, PSA 52.98, QED 0.32
Compound (SMILES): CCCn1c(CC)nc(C)c1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1
InChIKey: ZCNAOVZSPBHNFG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 498.72, ALogP 6.33, HBA 5, HBD 1, PSA 52.98, QED 0.32
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CNc1nc2c(nc(-c3ccccc3)n2C)c2c1ncn2C
InChIKey: FUTLJNOGKQFKCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.35, ALogP 2.56, HBA 6, HBD 1, PSA 60.56, QED 0.62
Compound (SMILES): CC(=O)NCc1cc(-c2cc3nc(NC4CC4)c4ncn(C)c4n3n2)ccc1F
InChIKey: VBGRSDHDLOPNMH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 393.43, ALogP 2.63, HBA 7, HBD 2, PSA 89.14, QED 0.54
Compound (SMILES): CNc1nc2cc(-c3ccccc3)nn2c2c1ncn2C
InChIKey: SKZBDNWUNUGWAT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 278.32, ALogP 2.32, HBA 6, HBD 1, PSA 60.04, QED 0.61
Compound (SMILES): CNc1nc2oc(-c3ccccc3)nc2c2c1ncn2C
InChIKey: SOFBJAGASYHSSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 279.3, ALogP 2.82, HBA 6, HBD 1, PSA 68.77, QED 0.61
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N(C)C)nc2N)cc1I
InChIKey: MLLJZUWEFDZXKK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.27, ALogP 3.65, HBA 6, HBD 1, PSA 73.5, QED 0.73
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCN)nc2N)cc1I
InChIKey: YBCWNNZFGUJLCX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 443.29, ALogP 2.96, HBA 7, HBD 3, PSA 108.31, QED 0.57
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCNC(C)=O)nc2N)cc1I
InChIKey: GGWJLMLTKXSELO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 485.33, ALogP 3.14, HBA 7, HBD 3, PSA 111.39, QED 0.39
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCS(C)(=O)=O)nc2N)cc1I
InChIKey: AAAAEENPAALFRN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 506.37, ALogP 3.04, HBA 8, HBD 2, PSA 116.43, QED 0.53
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCN(C)C)nc2N)cc1I
InChIKey: XSDJZRXMAHCOAO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.34, ALogP 3.56, HBA 7, HBD 2, PSA 85.53, QED 0.57
Compound (SMILES): COc1ccc(CNC(=O)C2(c3ccccc3)CCN(c3cc(N)ccn3)CC2)cc1
InChIKey: AZMAXBLMFRAXJU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 416.53, ALogP 3.53, HBA 5, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): COc1ccc(C(=O)NC2(c3ccccc3)CCN(c3cc(N)ccn3)CC2)c(OC)c1
InChIKey: RRNKSCCNNRENEU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.52, ALogP 3.61, HBA 6, HBD 2, PSA 89.71, QED 0.62
Compound (SMILES): COc1ccc(C(=O)NC2(c3ccccc3)CCN(c3cc(N)ccn3)CC2)cc1Cl
InChIKey: PDEWBENUIOTOBY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 436.94, ALogP 4.25, HBA 5, HBD 2, PSA 80.48, QED 0.62
Compound (SMILES): Nc1ccnc(N2CCC(NC(=O)c3ccccn3)(c3ccccc3)CC2)c1
InChIKey: PLUFSHOXOOIOJE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 373.46, ALogP 2.98, HBA 5, HBD 2, PSA 84.14, QED 0.73
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)N(C)C)CC1
InChIKey: ORYHKPOXGDELRN-UQWUFBTJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 499.7, ALogP 5.62, HBA 4, HBD 0, PSA 44.61, QED 0.46
Compound (SMILES): CCN(CC)C(=O)N1CCC(CCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
InChIKey: BSIFCMAWFLQILY-WLNZHLEZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 527.76, ALogP 6.4, HBA 4, HBD 0, PSA 44.61, QED 0.36
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)N(C(C)C)C(C)C)CC1
InChIKey: ODTAMWROBLPBMJ-YHTXFFTCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 555.81, ALogP 7.18, HBA 4, HBD 0, PSA 44.61, QED 0.31
Compound (SMILES): CO/C(=N/C#N)N1CCC(CCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
InChIKey: BIPSHORDJPUBNF-BBNFOJLBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 510.69, ALogP 5.42, HBA 6, HBD 0, PSA 69.68, QED 0.26
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(/C(=N\C#N)OC(C)C)CC1
InChIKey: FXCPTCYLGOZZPT-JBWQAJIJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 538.74, ALogP 6.2, HBA 6, HBD 0, PSA 69.68, QED 0.21
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(/C(=N\C#N)OC2CCCC2)CC1
InChIKey: ZHJLSBUOHPRAQK-ZSRZAKKGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 564.78, ALogP 6.73, HBA 6, HBD 0, PSA 69.68, QED 0.19
Compound (SMILES): CS/C(=N/C#N)N1CCC(CCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
InChIKey: PCKFHDSMTDRGJM-BBNFOJLBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 526.75, ALogP 6.14, HBA 6, HBD 0, PSA 60.45, QED 0.23
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(/C(=N\C#N)SC(C)C)CC1
InChIKey: ZGJVAXUVAGKDTA-JBWQAJIJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 554.81, ALogP 6.92, HBA 6, HBD 0, PSA 60.45, QED 0.19
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(/C(=N\C#N)SC2CCCC2)CC1
InChIKey: KJMDUSOKYYLMSD-ZSRZAKKGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 580.85, ALogP 7.45, HBA 6, HBD 0, PSA 60.45, QED 0.17
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)n2)CCN1
InChIKey: KGIOAIQTLWUAAN-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.54, ALogP 3.2, HBA 6, HBD 2, PSA 75.72, QED 0.61
Compound (SMILES): C[C@H]1CN(Cc2ccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)s2)CCN1
InChIKey: XGNSQBMWUTXLPY-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.58, ALogP 3.87, HBA 6, HBD 2, PSA 62.83, QED 0.6
Compound (SMILES): O=C(NCc1ccc(F)c(-c2cccc(CN3CCNCC3)c2)c1)c1ccc2c(c1)OCO2
InChIKey: IBKBJRQAVBTTTC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 447.51, ALogP 3.56, HBA 5, HBD 2, PSA 62.83, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1cccc(CN2CCNCC2)c1
InChIKey: YMLDKXCNWFTSCB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 459.55, ALogP 3.43, HBA 6, HBD 2, PSA 72.06, QED 0.56