lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#C[C@]1(c2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2)C[C@@H]1C(=O)O
InChIKey: KWFJLSULJSAXSS-DNVCBOLYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.78, ALogP 5.52, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CC#C[C@]1(c2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2)C[C@H]1C(=O)O
InChIKey: KWFJLSULJSAXSS-HNAYVOBHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 394.78, ALogP 5.52, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CC#CC(c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1)C1OC(=O)NC1=O
InChIKey: IEYUZLGWSIHESL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 455.33, ALogP 4.84, HBA 5, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): CC#C[C@H](c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1)[C@H]1OC(=O)NC1=O
InChIKey: IEYUZLGWSIHESL-RHSMWYFYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 7581 nM (pChEMBL 5.119999885559082)
Descriptors: MW 455.33, ALogP 4.84, HBA 5, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): CC#C[C@@H](c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1)[C@H]1OC(=O)NC1=O
InChIKey: IEYUZLGWSIHESL-WMLDXEAASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.33, ALogP 4.84, HBA 5, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: XXAFHXCSFOSWED-DCWQJPKNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 593.58, ALogP 4.05, HBA 5, HBD 2, PSA 98.82, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: BVXUWROVWQGLOC-VQCQRNETSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 462.62, ALogP 1.32, HBA 5, HBD 2, PSA 98.82, QED 0.66
Compound (SMILES): O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccccc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: OLFLIQAEINRCNY-DCWQJPKNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 524.69, ALogP 2.75, HBA 5, HBD 2, PSA 98.82, QED 0.58
Compound (SMILES): O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccccc1Cl)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: WJYAGHJKWDXOJY-IKOFQBKESA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 559.13, ALogP 3.4, HBA 5, HBD 2, PSA 98.82, QED 0.54
Compound (SMILES): O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: CPWRRSSZELRMHM-DCWQJPKNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 559.13, ALogP 3.4, HBA 5, HBD 2, PSA 98.82, QED 0.54
Compound (SMILES): O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1Cl)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: GWSBGVBBBIHGOZ-IKOFQBKESA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 593.58, ALogP 4.05, HBA 5, HBD 2, PSA 98.82, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)C2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: KOPYHSKMDVXZJU-AVJYQCBHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 538.71, ALogP 3.05, HBA 5, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCNC(=O)C2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: XJNBWOXRFHTSEP-AVJYQCBHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 554.71, ALogP 2.75, HBA 6, HBD 2, PSA 108.05, QED 0.52
Compound (SMILES): O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: IVTMMMPCGZQPLK-DCWQJPKNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 592.68, ALogP 3.76, HBA 5, HBD 2, PSA 98.82, QED 0.51
Compound (SMILES): CC(C)[C@@H]1CN2C(=N1)NC(=O)c1nc(-c3ccc(F)cc3)n(Cc3ccccc3)c12
InChIKey: LTJSZOMSSUPBGO-SFHVURJKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 1253.6 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.46, ALogP 3.68, HBA 5, HBD 1, PSA 62.52, QED 0.72
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccccc3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: ZKWAWGCLOSGUFV-FQEVSTJZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.52, ALogP 4.41, HBA 5, HBD 0, PSA 53.73, QED 0.6
Compound (SMILES): CCCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccccc3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: HKHDIFIIFNMOLF-NRFANRHFSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 445.54, ALogP 4.8, HBA 5, HBD 0, PSA 53.73, QED 0.55
Compound (SMILES): CC(C)[C@@H]1CN2C(=N1)N(C(C)C)C(=O)c1nc(-c3ccc(F)cc3)n(Cc3ccccc3)c12
InChIKey: ZLJQTWCMKRKSBV-NRFANRHFSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 445.54, ALogP 4.8, HBA 5, HBD 0, PSA 53.73, QED 0.57
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: FUAQQPFHKFFPLC-FQEVSTJZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 467.5, ALogP 4.69, HBA 5, HBD 0, PSA 53.73, QED 0.55
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccc(F)cc3F)c2N2C[C@@H](C(C)C)N=C12
InChIKey: AOXKGIHCSVTANG-FQEVSTJZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 467.5, ALogP 4.69, HBA 5, HBD 0, PSA 53.73, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1CN2C(=N1)N(CC)C(=O)c1nc(-c3ccc(F)cc3)n(Cc3ccc(F)c(F)c3)c12
InChIKey: WOVLXAYHKIHHPA-BTYIYWSLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 481.52, ALogP 5.08, HBA 5, HBD 0, PSA 53.73, QED 0.49
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIKey: AJVYSAAHBIQVKD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 453.47, ALogP 4.45, HBA 5, HBD 0, PSA 53.73, QED 0.59
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccc(F)cc3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: XEYCIQZHWPAMHP-FQEVSTJZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 449.51, ALogP 4.55, HBA 5, HBD 0, PSA 53.73, QED 0.57
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3cc(F)cc(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: CVQVKCWKJCVZGD-FQEVSTJZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 467.5, ALogP 4.69, HBA 5, HBD 0, PSA 53.73, QED 0.55
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3cc(F)c(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: PDQIBGUAEDFERQ-IBGZPJMESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 485.49, ALogP 4.83, HBA 5, HBD 0, PSA 53.73, QED 0.38
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(F)cc3)n(CC3CCCC3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: DNPCSHVBHYMBDX-IBGZPJMESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 423.54, ALogP 4.56, HBA 5, HBD 0, PSA 53.73, QED 0.71
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccccn3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: PWFMCYVGZAXIIE-IBGZPJMESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 3207 nM (pChEMBL 5.489999771118164)
Descriptors: MW 432.5, ALogP 3.81, HBA 6, HBD 0, PSA 66.62, QED 0.62
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccncc3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: OMLRJVTWIAWWMP-IBGZPJMESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 4065 nM (pChEMBL 5.389999866485596)
Descriptors: MW 432.5, ALogP 3.81, HBA 6, HBD 0, PSA 66.62, QED 0.62
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)(C)C)N=C12
InChIKey: GYQNALPZKKTWQI-FQEVSTJZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 481.52, ALogP 5.08, HBA 5, HBD 0, PSA 53.73, QED 0.52
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C3CC3)N=C12
InChIKey: APZADSVSBJRZND-FQEVSTJZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 465.48, ALogP 4.45, HBA 5, HBD 0, PSA 53.73, QED 0.56
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C3CCCC3)N=C12
InChIKey: PZQMQNBWVSHJQP-QFIPXVFZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 493.53, ALogP 5.23, HBA 5, HBD 0, PSA 53.73, QED 0.49
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccc(F)c(F)c3)c2N2CC3(CCC3)N=C12
InChIKey: OZXBZJCEWLWIOR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 465.48, ALogP 4.59, HBA 5, HBD 0, PSA 53.73, QED 0.57
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccc(F)c(F)c3)c2N2CC3(CCc4ccccc43)N=C12
InChIKey: BYQGBFMGCFELHB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 527.55, ALogP 5.51, HBA 5, HBD 0, PSA 53.73, QED 0.35
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccc(F)c(F)c3)c2N2CC(c3ccc(F)cc3)N=C12
InChIKey: FMYOCBQRFSRGSM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 1471 nM (pChEMBL 5.829999923706055)
Descriptors: MW 519.5, ALogP 5.55, HBA 5, HBD 0, PSA 53.73, QED 0.33
Compound (SMILES): CCN1C(=O)c2nc(-c3ccccc3F)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: XMFGXBCERJNZNE-FQEVSTJZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 467.5, ALogP 4.69, HBA 5, HBD 0, PSA 53.73, QED 0.55
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(OC(F)(F)F)cc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: WSOKTSFQZCJVIG-FQEVSTJZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 533.5, ALogP 5.45, HBA 6, HBD 0, PSA 62.96, QED 0.4
Compound (SMILES): CCN1C(=O)c2nc(-c3cccc(OC(F)(F)F)c3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: SLMYWTJQCPTYRI-FQEVSTJZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 533.5, ALogP 5.45, HBA 6, HBD 0, PSA 62.96, QED 0.4
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(C#N)cc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: PHSZXMFHLYCYQZ-NRFANRHFSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 474.52, ALogP 4.42, HBA 6, HBD 0, PSA 77.52, QED 0.55
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: SNTXPCQIVUYLPA-NRFANRHFSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 492.51, ALogP 4.56, HBA 6, HBD 0, PSA 77.52, QED 0.52
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(F)c(C#N)c3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: HJSKTTNZDQFSOX-NRFANRHFSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 492.51, ALogP 4.56, HBA 6, HBD 0, PSA 77.52, QED 0.52
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4cccs4)cc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: ONEMTBAFNUPVAY-QHCPKHFHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 531.63, ALogP 6.28, HBA 6, HBD 0, PSA 53.73, QED 0.29
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(F)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: LDKYNEBJIVWQLK-SFHVURJKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 468.48, ALogP 4.09, HBA 6, HBD 0, PSA 66.62, QED 0.53
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(C#N)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: WIXWENZRZIOJSK-FQEVSTJZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 475.5, ALogP 3.82, HBA 7, HBD 0, PSA 90.41, QED 0.56
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(C(F)(F)F)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: AJUOUKOMXGKXDY-SFHVURJKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 518.49, ALogP 4.97, HBA 6, HBD 0, PSA 66.62, QED 0.45
Compound (SMILES): CCN1C(=O)c2nc(-c3ccnc(C(F)(F)F)c3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: PJJMMOPANMCMGY-SFHVURJKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 518.49, ALogP 4.97, HBA 6, HBD 0, PSA 66.62, QED 0.45
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(N4CCCCC4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: MHMMJFOVSBYLFV-QHCPKHFHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 533.63, ALogP 4.94, HBA 7, HBD 0, PSA 69.86, QED 0.45
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(N4CCOCC4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: HYJLKRSTZKHDOC-QFIPXVFZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 535.6, ALogP 3.78, HBA 8, HBD 0, PSA 79.09, QED 0.48
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(N)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: FOOSXZJMEQNVIP-SFHVURJKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 1236 nM (pChEMBL 5.909999847412109)
Descriptors: MW 465.51, ALogP 3.53, HBA 7, HBD 1, PSA 92.64, QED 0.62
Compound (SMILES): O=C(CC1C(=O)NCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: KAMGZRDKXXMMEW-DCWQJPKNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 592.68, ALogP 3.76, HBA 5, HBD 2, PSA 98.82, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)C2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1C(F)(F)F
InChIKey: CYFCCVYVFDZDGY-AVJYQCBHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 606.71, ALogP 4.07, HBA 5, HBD 2, PSA 98.82, QED 0.5
Compound (SMILES): O=C(CC1C(=O)NCCN1S(=O)(=O)c1sc(Cl)cc1Br)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: DUUIQYTYWBSZOX-ZMFCMNQTSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 644.06, ALogP 4.22, HBA 6, HBD 2, PSA 98.82, QED 0.47
Compound (SMILES): O=C(CC1C(=O)NCCN1S(=O)(=O)c1cc2cc(Cl)ccc2s1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: NOKSBEXBFKDPMO-DCWQJPKNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 615.22, ALogP 4.61, HBA 6, HBD 2, PSA 98.82, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: KOPYHSKMDVXZJU-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 538.71, ALogP 3.05, HBA 5, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: KOPYHSKMDVXZJU-RRPNLBNLSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 538.71, ALogP 3.05, HBA 5, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: KOPYHSKMDVXZJU-SXOMAYOGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 538.71, ALogP 3.05, HBA 5, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)N[C@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: KOPYHSKMDVXZJU-SVBPBHIXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 538.71, ALogP 3.05, HBA 5, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(C)(C)NC(=O)C2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: IWSJXYFILWNIQO-QXPUDEPPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 566.77, ALogP 3.83, HBA 5, HBD 2, PSA 98.82, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C)C(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: YUCYSNBRNZOMJX-VSGBNLITSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 552.74, ALogP 3.4, HBA 5, HBD 1, PSA 90.03, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)C2(C)CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: COQXVPSPPKHPTB-NHQUYOMTSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 552.74, ALogP 3.44, HBA 5, HBD 2, PSA 98.82, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(=O)NCC2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: YVNHFWMUAVQHFQ-LFHRXCRSSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 538.71, ALogP 3.05, HBA 5, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): O=C(C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: OLFLIQAEINRCNY-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 524.69, ALogP 2.75, HBA 5, HBD 2, PSA 98.82, QED 0.58
Compound (SMILES): O=C(C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: CPWRRSSZELRMHM-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 559.13, ALogP 3.4, HBA 5, HBD 2, PSA 98.82, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCOc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: AYOLCKHKBYKEFR-JWQCQUIFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 540.69, ALogP 2.5, HBA 6, HBD 2, PSA 108.05, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCC(C)CC4)ccc32)cc1
InChIKey: PAKBCAWLWJCKLL-VSGBNLITSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 552.74, ALogP 3.3, HBA 5, HBD 2, PSA 98.82, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCC(C)(C)C4)ccc32)cc1
InChIKey: PDSRDBIHGJPAEP-VSGBNLITSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 566.77, ALogP 3.69, HBA 5, HBD 2, PSA 98.82, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCOCC4)ccc32)cc1
InChIKey: JOXQFASOZWSFHR-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 540.69, ALogP 1.9, HBA 6, HBD 2, PSA 108.05, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCN(C)CC4)ccc32)cc1
InChIKey: HACBZBQYXCQNIE-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 553.73, ALogP 1.82, HBA 6, HBD 2, PSA 102.06, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN)ccc32)cc1
InChIKey: ZUIMINVUIMIXTR-FGZHOGPDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 470.6, ALogP 1.53, HBA 5, HBD 3, PSA 121.6, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC4CC4)ccc32)cc1
InChIKey: TVFZRPAHOHVFGZ-JWQCQUIFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 510.66, ALogP 2.32, HBA 5, HBD 3, PSA 107.61, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC4CCCC4)ccc32)cc1
InChIKey: RLFLMXRXBBBBRW-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 538.71, ALogP 3.1, HBA 5, HBD 3, PSA 107.61, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)cc1
InChIKey: SLOODFDSRINSMM-JWQCQUIFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 526.7, ALogP 2.96, HBA 5, HBD 3, PSA 107.61, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNCC4CC4)ccc32)cc1
InChIKey: CTSBYHBPTCRWMV-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 524.69, ALogP 2.57, HBA 5, HBD 3, PSA 107.61, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNCC(C)C)ccc32)cc1
InChIKey: KVMFRCIFAAFVMP-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 526.7, ALogP 2.81, HBA 5, HBD 3, PSA 107.61, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNCC(C)(C)C)ccc32)cc1
InChIKey: DPOWGCZOKVGFCN-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 540.73, ALogP 3.2, HBA 5, HBD 3, PSA 107.61, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: LNSOSNLLMFPBSI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 398.28, ALogP 2.98, HBA 7, HBD 1, PSA 89.77, QED 0.71
Compound (SMILES): COc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: BVDQJBTXFOOYLP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 350.21, ALogP 3.59, HBA 6, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): COc1cccc(CNc2nnnn2-c2cccc(Cl)c2Cl)c1
InChIKey: LRYZFFQIBWKGEK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 350.21, ALogP 3.59, HBA 6, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): Clc1cccc(-n2nnnc2NCc2ccccc2)c1Cl
InChIKey: GTXWGOCZTALAQW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 320.18, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): Cc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: XWSYNDMQNWWNGQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 334.21, ALogP 3.89, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Cc1ccccc1Nc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: BVSFOZKUTKWLHC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 320.18, ALogP 4.02, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Fc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: LNUPNGGUJSNCRD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 338.17, ALogP 3.72, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Fc1cccc(CNc2nnnn2-c2cccc(Cl)c2Cl)c1
InChIKey: IWVBHQLYFBZWHL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 338.17, ALogP 3.72, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Fc1ccc(CNc2nnnn2-c2cccc(Cl)c2Cl)cc1
InChIKey: OTRYJZQGVAJPBY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 338.17, ALogP 3.72, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): N#Cc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: PMYRZDKDSIHDIU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 345.19, ALogP 3.45, HBA 6, HBD 1, PSA 79.42, QED 0.78
Compound (SMILES): CSc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: YJBCUGVZUWUTAV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 366.28, ALogP 4.3, HBA 6, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): CN(C)c1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: GKWKWNRPYJGSEN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 363.25, ALogP 3.65, HBA 6, HBD 1, PSA 58.87, QED 0.75
Compound (SMILES): CCN(CC)CCOc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: BBLNJHMMYVVYSY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 435.36, ALogP 4.3, HBA 7, HBD 1, PSA 68.1, QED 0.51
Compound (SMILES): Clc1cccc(-n2nnnc2NCc2ccccc2N2CCOCC2)c1Cl
InChIKey: RJINXHNDOYQAIH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 405.29, ALogP 3.42, HBA 7, HBD 1, PSA 68.1, QED 0.7
Compound (SMILES): FC(F)Oc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: LIXMHPAOIYQKNQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 386.19, ALogP 4.18, HBA 6, HBD 1, PSA 64.86, QED 0.69
Compound (SMILES): CCOc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: SQOZTXLAGMMDLX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 364.24, ALogP 3.98, HBA 6, HBD 1, PSA 64.86, QED 0.72
Compound (SMILES): CC(C)Oc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: GCEKSFBEJOHPNS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.26, ALogP 4.37, HBA 6, HBD 1, PSA 64.86, QED 0.69
Compound (SMILES): Clc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: ILMOSFWQTVSMOP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 354.63, ALogP 4.23, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): Clc1cccc(CNc2nnnn2-c2cccc(Cl)c2Cl)c1
InChIKey: USECREWYEYRWLA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 354.63, ALogP 4.23, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): Clc1ccc(CNc2nnnn2-c2cccc(Cl)c2Cl)cc1
InChIKey: MSGFJUFDLREBMV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 354.63, ALogP 4.23, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(C(=O)N4CCCCC4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: WIYWWMVKFSEFCH-DEOSSOPVSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 561.64, ALogP 4.57, HBA 7, HBD 0, PSA 86.93, QED 0.44
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(C(=O)N4[C@H](C)CCC[C@@H]4C)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: XZODCWNWPHTERI-UNVFRBQDSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 589.69, ALogP 5.35, HBA 7, HBD 0, PSA 86.93, QED 0.39
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(C(=O)N4CCOCC4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: DOLVTLVQIHKPKO-QHCPKHFHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 563.61, ALogP 3.42, HBA 8, HBD 0, PSA 96.16, QED 0.46
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(C(=O)N4CCC(F)(F)CC4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: LNTZROYKNQQUPG-QHCPKHFHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 597.62, ALogP 4.82, HBA 7, HBD 0, PSA 86.93, QED 0.38
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(C(=O)N4CCCC(F)(F)C4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: AIJYOPZUOCNERT-QHCPKHFHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 597.62, ALogP 4.82, HBA 7, HBD 0, PSA 86.93, QED 0.38
Compound (SMILES): CCN1C(=O)c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2CC3(CCc4ccccc43)N=C12
InChIKey: YAQRTUXYVQSHDL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor by calcium flux assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 487.61, ALogP 5.02, HBA 5, HBD 0, PSA 53.73, QED 0.4
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: VKWJDYXIDDVFQA-QVIWSPRASA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 748.01, ALogP 3.39, HBA 13, HBD 5, PSA 176.84, QED 0.23
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3CCC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: MFJKYKHFBTWYGX-IZZPHAHGSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 760.02, ALogP 3.53, HBA 13, HBD 5, PSA 176.84, QED 0.23
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCO)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: YPNNHAAJVYNNJH-ZYSXJUQQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 749.98, ALogP 1.97, HBA 14, HBD 6, PSA 197.07, QED 0.19
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(=O)NC)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: JQRDBVJONCKHRX-DMZASIISSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 777.01, ALogP 1.72, HBA 14, HBD 6, PSA 205.94, QED 0.18
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C[C@H](C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: FQVHPYBTRDZBGK-AHJOAPQOSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 764.01, ALogP 2.36, HBA 14, HBD 6, PSA 197.07, QED 0.19
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(C)(C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: UQXKKEVJGSFAME-OWFFPJLUSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 778.03, ALogP 2.75, HBA 14, HBD 6, PSA 197.07, QED 0.19
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(N)=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: FOIHDNSUOTZQEC-YGKSXJSJSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 805.06, ALogP 2.89, HBA 14, HBD 5, PSA 208.93, QED 0.19
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: UGDHNAJFEFHFFX-LBHHGSBQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 819.09, ALogP 3.16, HBA 14, HBD 5, PSA 194.94, QED 0.19
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)N(C)C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: RQZMBUFKWYDHSE-BPMAOTEMSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 833.11, ALogP 3.5, HBA 14, HBD 4, PSA 186.15, QED 0.22
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3CCC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: JPAUHMANUJAQEP-QNZGYDPESA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 776.02, ALogP 2.5, HBA 14, HBD 6, PSA 197.07, QED 0.2
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCO)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: PXQXUQWYHUXXSF-SZZIPPHSSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 765.98, ALogP 0.94, HBA 15, HBD 7, PSA 217.3, QED 0.16
Compound (SMILES): CC(C)(C)N(C(=O)C1CSCN1C(=O)C1CCC(=O)N1)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NCVRPJCPBRDPMA-KKNFFQFGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31214
Assay: Inhibition of rat 5-alpha-reductase type 2 by Lineweaver-Burk plot
Measurement: IC50 = 87.98 nM (pChEMBL 7.059999942779541)
Descriptors: MW 598.81, ALogP 3.23, HBA 6, HBD 2, PSA 115.89, QED 0.48
Compound (SMILES): Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12
InChIKey: RUIZQALVVUTTNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 263.21, ALogP 2.01, HBA 5, HBD 2, PSA 89.71, QED 0.74
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12
InChIKey: ARMACDTZHMYUNQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.3, ALogP 3.02, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): O=C(Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12)C1CCCC1
InChIKey: YIUXEBHDDTWONL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 359.34, ALogP 3.55, HBA 5, HBD 2, PSA 92.79, QED 0.74