lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(O)cc2oc(-c3ccc([N+](=O)[O-])cc3)cc(=O)c2c1O
InChIKey: OQNBJPXPXUUCPJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-induced NO production in LPS-stimulated mouse BV2 cells after 24 hrs
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 329.26, ALogP 2.79, HBA 7, HBD 2, PSA 123.04, QED 0.56
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(F)cc3)cc(=O)c2c1O
InChIKey: IQKBLHZSJFDWLX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-induced NO production in LPS-stimulated mouse BV2 cells after 24 hrs
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 302.26, ALogP 3.02, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): COc1c(O)cc2oc(-c3cccc(F)c3)cc(=O)c2c1O
InChIKey: UQOZZLNGPCEXTH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-induced NO production in LPS-stimulated mouse BV2 cells after 24 hrs
Measurement: IC50 = 11420 nM (pChEMBL 4.940000057220459)
Descriptors: MW 302.26, ALogP 3.02, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): COc1c(O)cc2oc(-c3cccc(Br)c3)cc(=O)c2c1O
InChIKey: MHDZAPHIOGYUOZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-induced NO production in LPS-stimulated mouse BV2 cells after 24 hrs
Measurement: IC50 = 10840 nM (pChEMBL 4.960000038146973)
Descriptors: MW 363.16, ALogP 3.64, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): Oc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCCC1
InChIKey: FVHKIGHCUWTXCC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 307.4, ALogP 3.92, HBA 3, HBD 2, PSA 52.15, QED 0.77
Compound (SMILES): Oc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCCCC1
InChIKey: XTUCJQGWWBLNTQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 321.42, ALogP 4.31, HBA 3, HBD 2, PSA 52.15, QED 0.76
Compound (SMILES): Oc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCC1
InChIKey: YORBVEUDJZJENL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 293.37, ALogP 3.53, HBA 3, HBD 2, PSA 52.15, QED 0.78
Compound (SMILES): Oc1ccc2[nH]c(-c3ccccc3)nc2c1CNC1CCCC1
InChIKey: GEKXNHNZPTWHCM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 307.4, ALogP 3.97, HBA 3, HBD 3, PSA 60.94, QED 0.68
Compound (SMILES): CCCNCc1c(O)ccc2[nH]c(-c3ccccc3)nc12
InChIKey: PTOSABMDJTWDLR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 281.36, ALogP 3.44, HBA 3, HBD 3, PSA 60.94, QED 0.63
Compound (SMILES): Oc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCOCC1
InChIKey: WOBFFEQNUIJBHH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 309.37, ALogP 2.77, HBA 4, HBD 2, PSA 61.38, QED 0.78
Compound (SMILES): Oc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCC(c2ccccc2)CC1
InChIKey: ZHBCHBKBPABMRQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 383.5, ALogP 5.32, HBA 3, HBD 2, PSA 52.15, QED 0.5
Compound (SMILES): CN(C)Cc1c(O)ccc2[nH]c(-c3ccccc3)nc12
InChIKey: NXOZYYDDIRJEFI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 267.33, ALogP 3, HBA 3, HBD 2, PSA 52.15, QED 0.77
Compound (SMILES): CN1CCN(Cc2c(O)ccc3[nH]c(-c4ccccc4)nc23)CC1
InChIKey: YFPIEHCERJZNFC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 322.41, ALogP 2.68, HBA 4, HBD 2, PSA 55.39, QED 0.78
Compound (SMILES): Oc1ccc2[nH]c(-c3cccc(F)c3F)nc2c1CN1CCCC1
InChIKey: MAOFEFGTNVEDRM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 329.35, ALogP 3.81, HBA 3, HBD 2, PSA 52.15, QED 0.77
Compound (SMILES): Oc1ccc2[nH]c(-c3cccc(F)c3F)nc2c1CNCc1cccs1
InChIKey: ZWEBWLOUGLXDPI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 371.41, ALogP 4.57, HBA 4, HBD 3, PSA 60.94, QED 0.48
Compound (SMILES): Oc1ccc2[nH]c(-c3cccc(F)c3F)nc2c1CNCc1ccco1
InChIKey: SHVYQGGWFJHSCU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.34, ALogP 4.1, HBA 4, HBD 3, PSA 74.08, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc3c(CNC4CC4)c(O)ccc3[nH]2)cc1
InChIKey: JDDKQLHULAGKTR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 293.37, ALogP 3.5, HBA 3, HBD 3, PSA 60.94, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(OCc2cn(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)nn2)cc1)C(=O)O
InChIKey: VSJNOJBYDJZLQQ-QUOGCFQPSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Mus musculus
UniProt: P26011
Assay: Inhibition of integrin alpha4 beta7 receptor in mouse TK1 cells assessed as inhibition of Mn2+-activated cell adhesion to mouse MAdCAM-1-Fc after 1 hr using methylene blue staining
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 2332.71
Compound (SMILES): COc1cc(C(=O)N(CCCN2CCOCC2)C/C(C)=C/c2ccccc2)cc(OC)c1OC
InChIKey: PHFUSOBGWZEVDC-HEHNFIMWSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 468.59, ALogP 3.98, HBA 6, HBD 0, PSA 60.47, QED 0.5
Compound (SMILES): COc1cc(C(=O)N(CCCO)C/C(C)=C/c2ccccc2)cc(OC)c1OC
InChIKey: PAQIFIPBJXLOSL-GHRIWEEISA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.49, ALogP 3.64, HBA 5, HBD 1, PSA 68.23, QED 0.66
Compound (SMILES): COc1cc(C(=O)N(CCCN2CCCCC2C)C/C(C)=C/c2ccccc2)cc(OC)c1OC
InChIKey: PCGHBTIIIVGRFY-RELWKKBWSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.65, ALogP 5.52, HBA 5, HBD 0, PSA 51.24, QED 0.42
Compound (SMILES): COc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2)cc(OC)c1OC
InChIKey: PYZMBELGBYJDBI-CAPFRKAQSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.6, ALogP 4.74, HBA 5, HBD 0, PSA 51.24, QED 0.52
Compound (SMILES): COc1cc(C(=O)N(C/C=C(\C)c2ccccc2)CCC2CCCN2C)cc(OC)c1OC
InChIKey: JWIWHXDOHRMGSW-DEDYPNTBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 452.6, ALogP 4.74, HBA 5, HBD 0, PSA 51.24, QED 0.52
Compound (SMILES): COc1cc(C(=O)N(C/C=C/c2ccccc2)CCC2CCCN2C)cc(OC)c1OC
InChIKey: WQAJMCVGYHWLAI-XYOKQWHBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.57, ALogP 4.35, HBA 5, HBD 0, PSA 51.24, QED 0.55
Compound (SMILES): COc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2)c(OC)c1
InChIKey: KWLFLMLHIOMEHW-LVZFUZTISA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.57, ALogP 4.73, HBA 4, HBD 0, PSA 42.01, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2)cc1OC
InChIKey: BKSVQXNMVYSZEC-LVZFUZTISA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 422.57, ALogP 4.73, HBA 4, HBD 0, PSA 42.01, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2)cc1C
InChIKey: CPZSKEGXALNXOX-LVZFUZTISA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.57, ALogP 5.03, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): C/C(=C\c1ccccc1)CN(CCC1CCCN1C)C(=O)c1ccc2c(c1)OCCO2
InChIKey: GTCPVFWDKLPXPL-LVZFUZTISA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.55, ALogP 4.49, HBA 4, HBD 0, PSA 42.01, QED 0.66
Compound (SMILES): COc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccc(F)cc2F)cc(OC)c1OC
InChIKey: DTSGMSKNOZFRMB-QGOAFFKASA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 488.58, ALogP 5.02, HBA 5, HBD 0, PSA 51.24, QED 0.47
Compound (SMILES): COc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccc(F)cc2F)cc1OC
InChIKey: DLNBHMOSLWONEJ-NBVRZTHBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 458.55, ALogP 5.01, HBA 4, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): COc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccc(F)cc2)cc(OC)c1OC
InChIKey: KBXQQZNEIGRMQI-XDJHFCHBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 470.59, ALogP 4.88, HBA 5, HBD 0, PSA 51.24, QED 0.5
Compound (SMILES): COc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccc(F)cc2)cc1OC
InChIKey: YEZCZXHJXOSHDY-KNTRCKAVSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.56, ALogP 4.87, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): COc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2cccc(F)c2)cc(OC)c1OC
InChIKey: HCPJVGANHJFNTL-XMHGGMMESA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 470.59, ALogP 4.88, HBA 5, HBD 0, PSA 51.24, QED 0.5
Compound (SMILES): COc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2cccc(F)c2)cc1OC
InChIKey: KMNMFDBONJFVDW-XDJHFCHBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 440.56, ALogP 4.87, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): COc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2cc(F)cc(C(F)(F)F)c2)cc(OC)c1OC
InChIKey: QUPDLXCNMYTGQL-WOJGMQOQSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 538.58, ALogP 5.9, HBA 5, HBD 0, PSA 51.24, QED 0.35
Compound (SMILES): COc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2cc(F)cc(C(F)(F)F)c2)cc1OC
InChIKey: OEXJNJYSGHNLML-LDADJPATSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 508.56, ALogP 5.89, HBA 4, HBD 0, PSA 42.01, QED 0.4
Compound (SMILES): COc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)cc(OC)c1OC
InChIKey: JVRRRKAXHMGUHZ-XDJHFCHBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.59, ALogP 4.88, HBA 5, HBD 0, PSA 51.24, QED 0.5
Compound (SMILES): COc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)cc1OC
InChIKey: SWNZCTGAAFTWJW-KNTRCKAVSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to NanoLuc tagged human wild type ACKR3 expressed in HEK293G cells using furimazine as NanoLuc substrate preincubated for 1 hr in dark in presence of (R)-N-(3-(2-fluorophenyl)-2methylallyl)-3,4,5-trimethoxyN-(2-(1-methylpyrrolidin-2yl)ethyl)benzamide followed by substrate addition and measured after 5 mins by NanoBRET competition binding assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.56, ALogP 4.87, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): COc1ccc(/C=C(\C)CN(CCC2CCCN2C)C(=O)c2cc(OC)c(OC)c(OC)c2)c(F)c1
InChIKey: BBJOIMDIAGXPEI-XMHGGMMESA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 500.61, ALogP 4.89, HBA 6, HBD 0, PSA 60.47, QED 0.44
Compound (SMILES): COc1ccc(/C=C(\C)CN(CCC2CCCN2C)C(=O)c2ccc(OC)c(OC)c2)c(F)c1
InChIKey: OFNUHQBOXFGBQE-XDJHFCHBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 470.59, ALogP 4.88, HBA 5, HBD 0, PSA 51.24, QED 0.5
Compound (SMILES): C/C(=C\c1ccc(F)cc1F)CN(CCC1CCCN1C)C(=O)c1ccc2c(c1)OCCO2
InChIKey: CFKZMRVRBCKIHV-NBVRZTHBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.53, ALogP 4.77, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): C/C(=C\c1ccc(F)cc1F)CN(CCC1CCCN1C)C(=O)c1ccc2c(c1)OCO2
InChIKey: LGXNUYMZXQMEGB-SFQUDFHCSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 442.51, ALogP 4.72, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): CCCCCCCCCC(=O)N1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: IAEAYBSXYIOILF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 481.08, ALogP 6.78, HBA 4, HBD 0, PSA 39.15, QED 0.39
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(C(=O)CCCCCCC(=O)N3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIKey: LEQPLCJILZPZJF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 2662 nM (pChEMBL 5.579999923706055)
Descriptors: MW 791.83, ALogP 8.64, HBA 8, HBD 0, PSA 78.3, QED 0.17
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(C(=O)CCCCCCCCC(=O)N3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIKey: PEXULPFPDMJMCB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 819.88, ALogP 9.42, HBA 8, HBD 0, PSA 78.3, QED 0.16
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(C(=O)CCCCCCCCCCC(=O)N3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIKey: RDOOBQQSMGKBRV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 847.94, ALogP 10.2, HBA 8, HBD 0, PSA 78.3, QED 0.14
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(C(=O)CCCCCCCCCCCCC(=O)N3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIKey: LZJTTWDDGBAYKY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 875.99, ALogP 10.98, HBA 8, HBD 0, PSA 78.3, QED 0.12
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(C(=O)CCCCCCCCCCCCCCCCC(=O)N3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIKey: NMCOZGNLSPASBC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 932.1, ALogP 12.54, HBA 8, HBD 0, PSA 78.3, QED 0.1
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(C(=O)CCCCCCCCCCCCCCCCCCC(=O)N3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIKey: ZEFYZPUKLTVHDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 960.15, ALogP 13.32, HBA 8, HBD 0, PSA 78.3, QED 0.09
Compound (SMILES): CCCCCCCCCC(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: BIWLNMBIJPTJCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 8939 nM (pChEMBL 5.050000190734863)
Descriptors: MW 496.1, ALogP 6.29, HBA 5, HBD 1, PSA 51.18, QED 0.42
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCCCC(=O)NN3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIKey: NVIIJSWTJSGWDP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 2078 nM (pChEMBL 5.679999828338623)
Descriptors: MW 793.8, ALogP 6.87, HBA 10, HBD 2, PSA 102.36, QED 0.2
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCCCCCC(=O)NN3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIKey: YJNBVDQHEBIRRE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 821.86, ALogP 7.65, HBA 10, HBD 2, PSA 102.36, QED 0.17
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCCCCCCCC(=O)NN3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIKey: IMQGRUDOQLCCRQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 849.91, ALogP 8.43, HBA 10, HBD 2, PSA 102.36, QED 0.15
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCCCCCCCCCC(=O)NN3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIKey: JBVBKQZXRVDVKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 877.97, ALogP 9.21, HBA 10, HBD 2, PSA 102.36, QED 0.13
Compound (SMILES): N#Cc1ncccc1Cn1ccnc1
InChIKey: SRJGIPQKULJJRH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 184.2, ALogP 1.2, HBA 4, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): Brc1ccc(Cn2ccnc2)cn1
InChIKey: RMVSKVIWDJAADC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 238.09, ALogP 2.09, HBA 3, HBD 0, PSA 30.71, QED 0.75
Compound (SMILES): Brc1ncccc1Cn1ccnc1
InChIKey: YTKQMHFKNFYQRF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 238.09, ALogP 2.09, HBA 3, HBD 0, PSA 30.71, QED 0.75
Compound (SMILES): Clc1ncc(Cn2ccnc2)cc1Br
InChIKey: QHUNWISICRWPTM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 272.53, ALogP 2.74, HBA 3, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): Fc1ccccc1-c1ccc(Cn2ccnc2)cn1
InChIKey: DSMQGRPUCULHMD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 1736 nM (pChEMBL 5.760000228881836)
Descriptors: MW 253.28, ALogP 3.13, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Fc1cccc(-c2ccc(Cn3ccnc3)cn2)c1
InChIKey: WXPISIXWGZJUSW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 253.28, ALogP 3.13, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Oc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1F
InChIKey: HBUHLNNLQYRDAT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 269.28, ALogP 2.84, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Nc1ccccc1-c1ccc(Cn2ccnc2)cn1
InChIKey: OSJXTEGBCDXXFZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 2114 nM (pChEMBL 5.670000076293945)
Descriptors: MW 250.31, ALogP 2.58, HBA 4, HBD 1, PSA 56.73, QED 0.73
Compound (SMILES): Nc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1
InChIKey: NORMKPYQLMCDNE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 250.31, ALogP 2.58, HBA 4, HBD 1, PSA 56.73, QED 0.73
Compound (SMILES): Cc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1N
InChIKey: QBKHQFWUGYDJIC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 264.33, ALogP 2.88, HBA 4, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): N#Cc1cccc(-c2ccc(Cn3ccnc3)cn2)c1
InChIKey: FLZCOZXEATXACZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 260.3, ALogP 2.87, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): N#Cc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1
InChIKey: WKZNGSVGQIKFBV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 260.3, ALogP 2.87, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): O=Cc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1
InChIKey: KJHHDVVQRSCQFR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 263.3, ALogP 2.81, HBA 4, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): c1ccc2c(-c3ccc(Cn4ccnc4)cn3)cccc2c1
InChIKey: VPZKFGQLDBPGEV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 2075 nM (pChEMBL 5.679999828338623)
Descriptors: MW 285.35, ALogP 4.15, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): c1ccc2cc(-c3ccc(Cn4ccnc4)cn3)ccc2c1
InChIKey: LRTLFSHCMRWKGY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 285.35, ALogP 4.15, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): c1ccc(-c2cc(Cn3ccnc3)cnc2-c2ccccc2)cc1
InChIKey: VOUNNULXUYBOJJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 311.39, ALogP 4.66, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): c1cncc(-c2ccc(Cn3ccnc3)cn2)c1
InChIKey: AILVDOWAXGVJGR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 3955 nM (pChEMBL 5.400000095367432)
Descriptors: MW 236.28, ALogP 2.39, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): c1cc(-c2ccc(Cn3ccnc3)cn2)ccn1
InChIKey: MBAVDMJPGMKVTG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 236.28, ALogP 2.39, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(Cn3ccnc3)cn2)cn1
InChIKey: XFIJVPQFPWCILT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 266.3, ALogP 2.4, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): c1ccc2c(-c3ccc(Cn4ccnc4)cn3)cncc2c1
InChIKey: UIMKXNCUTQFHAC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 286.34, ALogP 3.54, HBA 4, HBD 0, PSA 43.6, QED 0.58
Compound (SMILES): c1csc(-c2ccc(Cn3ccnc3)cn2)c1
InChIKey: NXBVQFNDCVPKIC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 1243 nM (pChEMBL 5.909999847412109)
Descriptors: MW 241.32, ALogP 3.05, HBA 4, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): c1cn(Cc2ccc(-c3ccsc3)nc2)cn1
InChIKey: CRBPQFZDACMHCD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 3265 nM (pChEMBL 5.489999771118164)
Descriptors: MW 241.32, ALogP 3.05, HBA 4, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Clc1ccc(-c2ccc(Cn3ccnc3)cn2)s1
InChIKey: FDAVPEDTGURGBQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 275.76, ALogP 3.71, HBA 4, HBD 0, PSA 30.71, QED 0.73
Compound (SMILES): O=Cc1ccc(-c2ccc(Cn3ccnc3)cn2)s1
InChIKey: VILVKXGEHAYVOY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 269.33, ALogP 2.87, HBA 5, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F
InChIKey: GXKRHWPFLHJAKI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 co-incubated with substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 515.51, ALogP 3.99, HBA 5, HBD 2, PSA 101.03, QED 0.41
Compound (SMILES): N=C(N)SCc1c(F)cccc1Cl
InChIKey: AJLZWUZGPRPJLO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by surface plasmon resonance method
Measurement: Kd = 300000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 218.68, ALogP 2.61, HBA 2, HBD 2, PSA 49.87, QED 0.59
Compound (SMILES): Fc1cccc(Cl)c1CN1CCNCC1
InChIKey: PBJVZHBDDDMHIT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by surface plasmon resonance method
Measurement: Kd > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 228.7, ALogP 1.88, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): Fc1cccc(C2NCCc3sccc32)c1
InChIKey: YBCMZWJYPPOTSI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by surface plasmon resonance method
Measurement: Kd > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 233.31, ALogP 3.12, HBA 2, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Nc1ccc2cc(-c3ccccc3C(F)(F)F)ccc2n1
InChIKey: PQRMRANNLMCJHJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by surface plasmon resonance method
Measurement: Kd = 200000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 288.27, ALogP 4.5, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(=O)c3c(OCc4ccccc4)cccc3o2)cc1OC
InChIKey: NRWKOPKPCJMFGI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 459.5, ALogP 4.36, HBA 6, HBD 1, PSA 87, QED 0.4
Compound (SMILES): O=C(c1cc(=O)c2c(OCc3ccccc3)cccc2o1)N1CCN(Cc2ccccc2)CC1
InChIKey: RKFOXQNWRPAKDL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 454.53, ALogP 4.33, HBA 5, HBD 0, PSA 62.99, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCc5ccc(Br)cc5)cccc4o3)c2c1
InChIKey: YOURSKBAKQLDQW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux at 5 uM after 30 mins in presence of 0.1 uM (2E,2'E)-1,1'-(1,4-Phenylene)bis(3-(2,6-dimethoxyphenyl)-prop-2-en-1-one) by flow cytometry
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 547.41, ALogP 5.6, HBA 5, HBD 2, PSA 93.56, QED 0.26
Compound (SMILES): Nc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIKey: MOHYPRXHKRXDSE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Kinase Assay: FlashPlates from Perkin Elmer (Boston, Mass., USA) with a 50 μl reaction volume are used. The reaction cocktail was pipetted in 4 steps in the following order: 15 μl of ATP solution (in H2O), 20 μl of assay buffer (see below), 5 μl of test sample in 10% DMSO, 10 μl of enzyme/substrate mixture (in H2O). The assay for all enzymes contained 60 mM HEPES-NaOH, pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, 1 μM [γ-33P]-ATP (approx. 8×10^5 cpm per well), protein kinase (variable amounts; see Table 1), and substrate (variable amounts). Certain assays also contained 1 mM CaCl2, 4 mM EDTA, 5 μg/ml Phosphatidylserine and 1 μg/ml 1.2-Dioleyl-glycerol. The MYLK2, CAMK1D, CAMK2A, CAMK2B, CAMK2D, CAMK4, CAMKK2, DAPK2 and EEF2K assays additionally contained 1 μg/ml Calmodulin and 0.5 mM CaCl2. The PRKG1 and PRKG2 assays additionally contained 1 μM cGMP. Recombinant Protein Kinases: All protein kinases were expressed in Sf9 insect cells or in E. coli as recombinant GST-fusion proteins or His-tagged proteins. All kinases were produced from human cDNAs, except JAK2, for which the mouse cDNA was used. Kinases were purified by affinity chromatography using either GSH-agarose (Sigma) or Ni-NTH-agarose (Qiagen). The purity of the protein kinases was examined by SDS-PAGE/coomassie staining. The identity of the protein kinases was checked by mass spectroscopy. Assays were made under license from Chemicon International Inc. for JAK2. The reaction cocktails were incubated at 30° C. for 80 minutes. The reaction was stopped with 50 μl of 2% (v/v) H3PO4, plates were aspirated and washed two times with 200 μl 0.9% (w/v) NaCl. All assays were performed with a BeckmanCoulter Biomek 2000/SL robotic system. Incorporation of 33Pi (counting of "cpm") was determined with a microplate scintillation counter (Microbeta, Wallac).
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 433.7, ALogP 6.28, HBA 4, HBD 1, PSA 56.73, QED 0.41
Compound (SMILES): Nc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1ccccc1
InChIKey: WSWVKBVVBIPYKT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 330.37, ALogP 4.32, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): Nc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1ccc(Cl)cc1
InChIKey: QJVWSZUUCBXFHW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 364.81, ALogP 4.98, HBA 4, HBD 1, PSA 56.73, QED 0.56
Compound (SMILES): COc1ccc(-n2nc(-c3ccncc3)c(-c3ccc(F)cc3)c2N)cc1
InChIKey: IWHNLQIOFUKXPQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 360.39, ALogP 4.33, HBA 5, HBD 1, PSA 65.96, QED 0.59
Compound (SMILES): Nc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIKey: GFOXDPBTRIMUAH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 375.36, ALogP 4.23, HBA 6, HBD 1, PSA 99.87, QED 0.42
Compound (SMILES): Cc1ccc(-n2nc(-c3ccncc3)c(-c3ccc(F)cc3)c2N)cc1
InChIKey: AQJQNSDTWMNXDA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 344.39, ALogP 4.63, HBA 4, HBD 1, PSA 56.73, QED 0.59
Compound (SMILES): N#Cc1ccc(-n2nc(-c3ccncc3)c(-c3ccc(F)cc3)c2N)cc1
InChIKey: ANRRTHFTTBOMDY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.38, ALogP 4.19, HBA 5, HBD 1, PSA 80.52, QED 0.6
Compound (SMILES): Nc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1ccc(C(F)(F)F)cc1
InChIKey: BKQBEQKYPKFBES-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 398.36, ALogP 5.34, HBA 4, HBD 1, PSA 56.73, QED 0.47
Compound (SMILES): NC(=O)c1c(-c2ccncc2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1N
InChIKey: PBRSWXXASPFCPG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 382.64, ALogP 3.58, HBA 5, HBD 2, PSA 99.82, QED 0.72
Compound (SMILES): CCOC(=O)c1c(-c2ccncc2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1N
InChIKey: YHLVWRHHYTYZJU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.68, ALogP 4.65, HBA 6, HBD 1, PSA 83.03, QED 0.63
Compound (SMILES): NC(=O)c1c(-c2ccncc2)nn(-c2ccccc2)c1N
InChIKey: PJVOJOAOUWJXHF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 279.3, ALogP 1.62, HBA 5, HBD 2, PSA 99.82, QED 0.76
Compound (SMILES): Nc1c(C(=O)O)c(-c2ccncc2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIKey: ZZRPBQTWUXGZKR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 383.62, ALogP 4.17, HBA 5, HBD 2, PSA 94.03, QED 0.71
Compound (SMILES): Nc1cc(-c2ccncc2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIKey: VCCMPDALPAMAII-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 339.61, ALogP 4.48, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): Fc1ccc(-c2cn(-c3c(Cl)cc(Cl)cc3Cl)nc2-c2ccncc2)cc1
InChIKey: VUISWODXQKDVMP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 418.69, ALogP 6.7, HBA 3, HBD 0, PSA 30.71, QED 0.37
Compound (SMILES): Fc1ccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccncc2)cc1
InChIKey: DMIGACMAOGRELI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 383.35, ALogP 5.76, HBA 3, HBD 0, PSA 30.71, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: UBOYPBCRADXXHA-DHZHZOJOSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 280.32, ALogP 3.31, HBA 3, HBD 0, PSA 38.83, QED 0.48
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: KWHVJRMEOWQGSP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.31, ALogP 2.84, HBA 3, HBD 0, PSA 38.83, QED 0.62
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: WOMUSAXWFPILBI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.34, ALogP 3.23, HBA 3, HBD 0, PSA 38.83, QED 0.6
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: VYMCTNRLTPNOHK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 296.37, ALogP 3.62, HBA 3, HBD 0, PSA 38.83, QED 0.58
Compound (SMILES): O=C(CCCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: XTQASXYZQDOBOJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 310.39, ALogP 4.01, HBA 3, HBD 0, PSA 38.83, QED 0.42