lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O.CCOC(=O)C1CCN(c2ccc(N3C[C@@H](CNC(=O)c4ccc(C(=N)N)cc4)OC3=O)cc2)CC1
InChIKey: VZGXFAHKAWNQLO-VZYDHVRKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 493.56, ALogP 2.51, HBA 7, HBD 3, PSA 138.05, QED 0.29
Compound (SMILES): CC(=O)O.CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNCc4ccc(C(=N)N)cc4)OC3=O)cc2)CC1
InChIKey: SOOTZKGTHQLOBA-BQAIUKQQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 479.58, ALogP 2.87, HBA 7, HBD 3, PSA 120.98, QED 0.29
Compound (SMILES): CC(=O)O.CCOC(=O)C1CCN(c2ccc(N3C[C@@H](CNCc4ccc(C(=N)N)cc4)OC3=O)cc2)CC1
InChIKey: SOOTZKGTHQLOBA-GNAFDRTKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 479.58, ALogP 2.87, HBA 7, HBD 3, PSA 120.98, QED 0.29
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(C(=O)NC[C@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)cc1
InChIKey: ZAJCVRCTKQSZOG-BDQAORGHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 465.51, ALogP 2.03, HBA 6, HBD 4, PSA 149.05, QED 0.36
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(C(=O)NC[C@@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)cc1
InChIKey: ZAJCVRCTKQSZOG-VEIFNGETSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 62900 nM (pChEMBL 4.199999809265137)
Descriptors: MW 465.51, ALogP 2.03, HBA 6, HBD 4, PSA 149.05, QED 0.36
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(CNC[C@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)cc1
InChIKey: QHNDQSFXGBRBLM-BOXHHOBZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 451.53, ALogP 2.39, HBA 6, HBD 4, PSA 131.98, QED 0.36
Compound (SMILES): Nc1cc(C(=O)NC[C@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)ccc1Cl
InChIKey: SOHDMFNLFYQDAN-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 472.93, ALogP 2.98, HBA 6, HBD 3, PSA 125.2, QED 0.55
Compound (SMILES): Nc1cc(C(=O)NC[C@@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)ccc1Cl
InChIKey: SOHDMFNLFYQDAN-GOSISDBHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 57700 nM (pChEMBL 4.239999771118164)
Descriptors: MW 472.93, ALogP 2.98, HBA 6, HBD 3, PSA 125.2, QED 0.55
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)O1)c1ccc(Cl)c(-c2noc(=O)[nH]2)c1
InChIKey: ZVUWJYVUOOSAAR-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 89700 nM (pChEMBL 4.050000190734863)
Descriptors: MW 541.95, ALogP 2.74, HBA 8, HBD 3, PSA 158.07, QED 0.41
Compound (SMILES): COc1cccc(Cc2ccnn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: KQXIVNGFJGYBKE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 428.29, ALogP 3.24, HBA 5, HBD 1, PSA 73.22, QED 0.65
Compound (SMILES): CCc1cc(Cc2cccc(OC)c2)c(=O)n(CC(=O)Nc2ccc(I)cc2)n1
InChIKey: QPAXHVPVXIAMHT-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 503.34, ALogP 3.65, HBA 5, HBD 1, PSA 73.22, QED 0.5
Compound (SMILES): COc1cccc(Cc2cc(C(C)C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: IJHCATOAXCRMJB-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 470.37, ALogP 4.37, HBA 5, HBD 1, PSA 73.22, QED 0.56
Compound (SMILES): COc1cccc(Cc2cc(C3CCCCC3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: SYXGSLHNPIOSGT-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 510.43, ALogP 5.29, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): COc1cccc(Cc2cc(-c3ccccc3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: FQGGSTQSDVYXIC-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 504.38, ALogP 4.91, HBA 5, HBD 1, PSA 73.22, QED 0.39
Compound (SMILES): COc1cccc(Cc2cc(-c3ccccc3)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: OMHHLYIMYPHLCD-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.5, ALogP 3.88, HBA 7, HBD 1, PSA 91.68, QED 0.44
Compound (SMILES): COc1cccc(Cc2cc(-c3ccccc3)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: ZKWLOPBDSPJHCJ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.48, ALogP 4.29, HBA 5, HBD 1, PSA 73.22, QED 0.46
Compound (SMILES): COc1ccc(Cc2cc(-c3cccs3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: VROSUPCUGJFTRW-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.41, ALogP 4.97, HBA 6, HBD 1, PSA 73.22, QED 0.38
Compound (SMILES): COc1cccc(Cc2cc(-c3cccs3)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: XYHVOCYINSAYHT-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.53, ALogP 3.94, HBA 8, HBD 1, PSA 91.68, QED 0.44
Compound (SMILES): COc1cccc(Cc2cc(-c3cccs3)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: SQNPGQUQGQNXHK-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.51, ALogP 4.35, HBA 6, HBD 1, PSA 73.22, QED 0.46
Compound (SMILES): COc1ccc(Cc2cc(-c3ccc(OC)cc3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: ZWGMKUNSHWUUJH-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 534.41, ALogP 4.92, HBA 6, HBD 1, PSA 82.45, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(Cc3cccc(OC)c3)c(=O)n(CC(=O)Nc3ccc4c(c3)OCO4)n2)cc1
InChIKey: NELZWWAIOGCPRE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.52, ALogP 3.89, HBA 8, HBD 1, PSA 100.91, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(Cc3cccc(OC)c3)c(=O)n(CC(=O)Nc3ccc(F)cc3)n2)cc1
InChIKey: QNEIUZOSVVSZRQ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.5, ALogP 4.3, HBA 6, HBD 1, PSA 82.45, QED 0.41
Compound (SMILES): COc1ccc(Cc2cc(-c3ccc(Cl)cc3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: WULQXLHBKOYXTP-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.83, ALogP 5.56, HBA 5, HBD 1, PSA 73.22, QED 0.33
Compound (SMILES): COc1cccc(Cc2cc(-c3ccc(Cl)cc3)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: UVHMOGSFNIWYNK-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.94, ALogP 4.53, HBA 7, HBD 1, PSA 91.68, QED 0.4
Compound (SMILES): COc1cccc(Cc2cc(-c3ccc(Cl)cc3)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: GQCTVNROIUWJCC-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.92, ALogP 4.94, HBA 5, HBD 1, PSA 73.22, QED 0.41
Compound (SMILES): COc1ccc(Cc2cc(-c3ccc(C)cc3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: FOTFXRLBUSVZRA-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.41, ALogP 5.22, HBA 5, HBD 1, PSA 73.22, QED 0.36
Compound (SMILES): COc1cccc(Cc2cc(-c3ccc(C)cc3)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: WDWACBBVRWSNAG-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.52, ALogP 4.19, HBA 7, HBD 1, PSA 91.68, QED 0.42
Compound (SMILES): COc1cccc(Cc2cc(-c3ccc(C)cc3)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: PIGFTYCSVKYXPU-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.51, ALogP 4.6, HBA 5, HBD 1, PSA 73.22, QED 0.44
Compound (SMILES): COc1ccc(Cc2cc(-c3ccc(F)cc3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: QNQOZSCNEPIKND-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.37, ALogP 5.05, HBA 5, HBD 1, PSA 73.22, QED 0.37
Compound (SMILES): COc1cccc(Cc2cc(-c3ccc(F)cc3)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: HOFRZHWJGXDJID-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.49, ALogP 4.02, HBA 7, HBD 1, PSA 91.68, QED 0.42
Compound (SMILES): COc1cccc(Cc2cc(-c3ccc(F)cc3)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: LITVUNWCYHVEEV-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.47, ALogP 4.43, HBA 5, HBD 1, PSA 73.22, QED 0.44
Compound (SMILES): COc1ccc(Cc2cc(Cc3ccccc3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: DFGQHQWDBGAVQM-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.41, ALogP 4.83, HBA 5, HBD 1, PSA 73.22, QED 0.36
Compound (SMILES): Cc1cc(Cc2ccccc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: ZHQSYMDNGLAEDA-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 412.29, ALogP 3.54, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): Cc1cc(Cc2ccccc2)c(=O)n(CC(=O)Nc2ccc(F)cc2)n1
InChIKey: JZDSOBVWSSBOKM-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.38, ALogP 2.92, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): Cc1cc(Cc2ccccc2)c(=O)n(CC(=O)Nc2ccc3c(c2)OCO3)n1
InChIKey: ONFIEJUCDATLHE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 377.4, ALogP 2.51, HBA 6, HBD 1, PSA 82.45, QED 0.74
Compound (SMILES): Cc1cc(Cc2cccc(F)c2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: AASNZCKMXHAVNS-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 430.28, ALogP 3.68, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): Cc1cc(Cc2cccc(Cl)c2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: RVGUEIYQNAFCQT-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 446.73, ALogP 4.2, HBA 4, HBD 1, PSA 63.99, QED 0.64
Compound (SMILES): Cc1cc(Cc2cccc(Br)c2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: IPCAAUNXJQAOBP-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.18, ALogP 4.31, HBA 4, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): COc1cc(Cc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc(OC)c1
InChIKey: DHRIGMYFOGALHW-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.34, ALogP 3.56, HBA 6, HBD 1, PSA 82.45, QED 0.57
Compound (SMILES): Cc1cc(Cc2ccc(C(F)(F)F)cc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: DBOOXURLCXBHOK-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 480.28, ALogP 4.56, HBA 4, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): Cc1cc(Cc2ccoc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: YKRRGFVBYOIVQT-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 402.25, ALogP 3.14, HBA 5, HBD 1, PSA 77.13, QED 0.71
Compound (SMILES): Cc1cc(Cc2ccsc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: CCHQYZAAGWDVKT-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 418.32, ALogP 3.61, HBA 5, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): CN[C@@H](CCS(C)(=O)=O)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccccc3C)CC1)C2(C)C
InChIKey: CZRITFDAPBAXMY-SMAWTLEESA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity to V1B receptor (unknown origin)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 568.81, ALogP 1.78, HBA 7, HBD 2, PSA 115.89, QED 0.44
Compound (SMILES): O=C(CN1CCN2CCC[C@@H]2C1)NC1CCCCC1
InChIKey: SVDDGLLNLDJPMR-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to M3 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.4, ALogP 1.22, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C(CN1CCN2CCC[C@H]2C1)NC1CCCCC1
InChIKey: SVDDGLLNLDJPMR-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to M3 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 265.4, ALogP 1.22, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CC(C)NC(=O)CN1CCNCC1
InChIKey: FFOHTSTWXWJGQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to M3 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 185.27, ALogP -0.58, HBA 3, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): CN1CCCN(CC(=O)NC2CCCCC2)CC1
InChIKey: PPBAIQRIGSBMLY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to M3 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.39, ALogP 1.07, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CCC(=O)N1CCN(CC(=O)NC(CC)CC)CC1
InChIKey: FLZQJCYTWHTBQZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to M3 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.39, ALogP 0.85, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CCC(=O)N1CCN(CC(=O)NC2CCCCC2)CC1
InChIKey: XEHUMSSPPJBPTC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to M3 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.4, ALogP 0.99, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): O=C(CN1CCN(C2CCCC2)CC1)NC1CCCCC1
InChIKey: KNJJOWALGUDOAQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to M3 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.46, ALogP 2, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CC(C)NC(=O)C(C)(C)N1CCN(C2CCCCC2)CC1
InChIKey: JUOBOZOPQHCZHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to M3 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.47, ALogP 2.24, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CC(C)(C(=O)NC1CCCCC1)N1CCN(C2CCCC2)CC1
InChIKey: QHHMXXCQXNRNIO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to M3 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.51, ALogP 2.77, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): Cc1cc(Cc2cccs2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: ASLHUAYUHCADOW-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 418.32, ALogP 3.61, HBA 5, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): Cc1cc(Cc2cccc3ccccc23)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: YSXUKSMIDAEZEQ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 462.35, ALogP 4.7, HBA 4, HBD 1, PSA 63.99, QED 0.47
Compound (SMILES): Cc1cc(Cc2cccnc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: HYBNRKVKHVLZGU-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 413.27, ALogP 2.94, HBA 5, HBD 1, PSA 76.88, QED 0.7
Compound (SMILES): Cc1cc(Cc2ccc(C(N)=O)cc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: IMSKONLMQRQUQO-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 455.31, ALogP 2.64, HBA 5, HBD 2, PSA 107.08, QED 0.6
Compound (SMILES): Cc1cc(Cc2ccc(C#N)cc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: QFFAMOWJLHRYFH-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.3, ALogP 3.42, HBA 5, HBD 1, PSA 87.78, QED 0.66
Compound (SMILES): COc1cc(Cc2cc(C)nn(CC(=O)Nc3ccc(I)cc3)c2=O)cc(OC)c1
InChIKey: COJKOCXBOKKCES-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 519.34, ALogP 3.4, HBA 6, HBD 1, PSA 82.45, QED 0.48
Compound (SMILES): Cc1cc(Cc2cccc(Cl)c2)c(=O)n(CC(=O)Nc2ccc(I)cc2)n1
InChIKey: PSLAZNCKJKOLBS-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 493.73, ALogP 4.04, HBA 4, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): CC1=NN(CC(=O)Nc2ccc(I)cc2)C(=O)CC1
InChIKey: LFQQXAZIDQFKMO-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.18, ALogP 2.23, HBA 3, HBD 1, PSA 61.77, QED 0.83
Compound (SMILES): Cc1ccc(=O)n(CC(=O)Nc2ccc(I)cc2)n1
InChIKey: NYESQGZOTNMZAB-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.16, ALogP 1.8, HBA 4, HBD 1, PSA 63.99, QED 0.84
Compound (SMILES): COc1cccc(C(=O)c2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: LVXGAEPFJDNERL-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.3, ALogP 3.19, HBA 6, HBD 1, PSA 90.29, QED 0.58
Compound (SMILES): COc1ccc(Nc2c(C(C)=O)c(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: VRBJPKODQPKKFN-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 485.34, ALogP 3.91, HBA 7, HBD 2, PSA 102.32, QED 0.49
Compound (SMILES): Cc1cc(N)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: WPYRTEPZXMIHCR-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 337.18, ALogP 1.54, HBA 5, HBD 2, PSA 90.01, QED 0.89
Compound (SMILES): COc1ccc(Nc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: PVYJAQPPAZLPCA-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 443.3, ALogP 3.71, HBA 6, HBD 2, PSA 85.25, QED 0.61
Compound (SMILES): COc1cccc(C(=O)Nc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: ZXZVORLKOGCNCE-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 471.31, ALogP 3.21, HBA 6, HBD 2, PSA 102.32, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Br)cc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: NIPQLMFTYDYKDL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 520.18, ALogP 3.97, HBA 5, HBD 2, PSA 93.09, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: AJOBDTHTCCXCQQ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.29, ALogP 3.63, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): Cc1cc(=O)oc2cc(OCCN3CCN(CC(=O)Nc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: RFIJTJVQDQTLEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 526.64, ALogP 4.16, HBA 7, HBD 1, PSA 87.91, QED 0.36
Compound (SMILES): Fc1ccc(CNc2ncnc3ccc(F)cc23)cc1
InChIKey: AWIVHRPYFSSVOG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92995
Assay: Inhibition of USP13 (unknown origin) by Ub-AMC assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 271.27, ALogP 3.52, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N1CCCc2ccccc21
InChIKey: GPOINCDNNRDNCO-SFQUDFHCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 3.61, HBA 4, HBD 1, PSA 86.33, QED 0.55
Compound (SMILES): CC(=O)N1CCc2c(c3ccccc3n2CC(=O)O)C1
InChIKey: YUHNDOWVUGYFBI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Wistar rat eye lens assessed as reduction in NADPH consumption preincubated for 1 min followed by D,L-glyceraldehyde addition measured after 4 mins by spectrophotometric analysis
Measurement: IC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 272.3, ALogP 1.63, HBA 3, HBD 1, PSA 62.54, QED 0.9
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(OC)cc12
InChIKey: HGRHWEAUHXYNNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as increase in calcium mobilization by FLIPR assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 270.38, ALogP 3.39, HBA 2, HBD 1, PSA 28.26, QED 0.74
Compound (SMILES): O=C(CCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: ZBBMPYVJMJCAIO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 5 uM NAM
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 366.44, ALogP 3.49, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: ZRABWMJBQMMYNT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.44, ALogP 1.42, HBA 5, HBD 2, PSA 100.63, QED 0.82
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1
InChIKey: CFPQKOXDIQRGKQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 25 uM NAM
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 402.48, ALogP 1.96, HBA 5, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: SJMQTTISZPIKBR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 367.43, ALogP 3.24, HBA 4, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ADNUQHYUEBTALD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 4.52 nM (pChEMBL 8.350000381469727)
Descriptors: MW 401.88, ALogP 3.89, HBA 4, HBD 2, PSA 88.16, QED 0.68
Compound (SMILES): O=C(NCc1cccc(F)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: UGERNPMSSMEKOE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 25 uM NAM
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.47, ALogP 3.32, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)OCc1cccnc1
InChIKey: MUFKBLNBTXLHIY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 25 uM NAM
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 368.41, ALogP 3.66, HBA 5, HBD 1, PSA 85.36, QED 0.74
Compound (SMILES): O=C(COc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: FVYHXZWAUONRPT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 25 uM NAM
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 368.41, ALogP 2.93, HBA 5, HBD 1, PSA 85.36, QED 0.72
Compound (SMILES): Nc1nc2ccc(OCc3ccccc3)cc2s1
InChIKey: DBWISUPGDHAXIT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 256.33, ALogP 3.46, HBA 4, HBD 1, PSA 48.14, QED 0.78
Compound (SMILES): CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cn2)cc1
InChIKey: WRBFPGYDKJBYBI-SJORKVTESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetyl cholinesterase (unknown origin)
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 412.95, ALogP 4.48, HBA 5, HBD 0, PSA 51.02, QED 0.62
Compound (SMILES): CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BRTOZFXRYMYSOF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of human BCR-ABL1 expressed in mouse BA/F3 cells assessed as cell growth inhibition by ATP-depletion assay
Measurement: IC50 = 1558 nM (pChEMBL 5.809999942779541)
Descriptors: MW 479.59, ALogP 4.25, HBA 7, HBD 3, PSA 95.07, QED 0.36
Compound (SMILES): [2H]C([2H])([2H])N1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1
InChIKey: KTUFNOKKBVMGRW-BMSJAHLVSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of human BCR-ABL1 autophosphorylation expressed in mouse BA/F3 cells by ELISA
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)(F)F)CC1
InChIKey: HIXYDBSLZYKHEU-IJLUTSLNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.4, ALogP 3.6, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](NCC(F)(F)F)C1
InChIKey: QEKANLQOSSFFGI-MXWKQRLJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.38, ALogP 3.21, HBA 5, HBD 3, PSA 78.76, QED 0.66
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](C#N)CC1
InChIKey: ANDWOIMHOOWCLK-IJLUTSLNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 3.22, HBA 5, HBD 2, PSA 90.52, QED 0.76
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
InChIKey: IKSRDHMMQOCRHN-JHJVBQTASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 3.61, HBA 5, HBD 2, PSA 90.52, QED 0.77
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1
InChIKey: LLRNGFSFYHDPKW-MGPQQGTHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 4, HBA 5, HBD 2, PSA 90.52, QED 0.75
Compound (SMILES): OCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: HMJUPPDIEBZXPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 270.34, ALogP 2.91, HBA 4, HBD 2, PSA 66.73, QED 0.75
Compound (SMILES): OCCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: NYIDMIPBBSZNSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 284.36, ALogP 2.95, HBA 4, HBD 2, PSA 66.73, QED 0.78
Compound (SMILES): C[C@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: KRUKZZXGKYDAAT-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 284.36, ALogP 3.47, HBA 4, HBD 2, PSA 66.73, QED 0.76
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: KRUKZZXGKYDAAT-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 284.36, ALogP 3.47, HBA 4, HBD 2, PSA 66.73, QED 0.76
Compound (SMILES): CC(C)(O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: ODKRLHFQINJCSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 298.39, ALogP 3.65, HBA 4, HBD 2, PSA 66.73, QED 0.76
Compound (SMILES): CC[C@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: HHCLTHAKVRSHMV-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 298.39, ALogP 3.86, HBA 4, HBD 2, PSA 66.73, QED 0.77
Compound (SMILES): CC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: HHCLTHAKVRSHMV-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 298.39, ALogP 3.86, HBA 4, HBD 2, PSA 66.73, QED 0.77
Compound (SMILES): OC[C@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: UGFAJWBMCYHJFG-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 300.36, ALogP 2.44, HBA 5, HBD 3, PSA 86.96, QED 0.69
Compound (SMILES): OC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: UGFAJWBMCYHJFG-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.36, ALogP 2.44, HBA 5, HBD 3, PSA 86.96, QED 0.69
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1
InChIKey: VSKQOMHTMYZRLK-ZJUUUORDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 2.32, HBA 5, HBD 2, PSA 75.96, QED 0.76
Compound (SMILES): COCCN(Cc1cc(F)cc2[nH]ncc12)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: FTGUWURNNBVUBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant GST-tagged PAK1 kinase domain-mediated 5FAM-RRRLSFAEPG phosphorylation expressed in Sf9 cells preincubated for 10 mins prior to substrate addition measured after 30 mins by microfluidic mobility shift assay
Measurement: Ki = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 422.47, ALogP 3.49, HBA 7, HBD 3, PSA 107.64, QED 0.38
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc(C3CCC3)[nH]n2)n1)c1ccc2[nH]ccc2c1
InChIKey: PVZRBQHDDWNKDW-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant GST-tagged PAK1 kinase domain-mediated 5FAM-RRRLSFAEPG phosphorylation expressed in Sf9 cells preincubated for 10 mins prior to substrate addition measured after 30 mins by microfluidic mobility shift assay
Measurement: Ki = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 373.46, ALogP 4.87, HBA 5, HBD 4, PSA 94.31, QED 0.39
Compound (SMILES): CC(CO)N(Cc1cc(F)cc2[nH]ncc12)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: GHYZGSZITPRQRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant GST-tagged PAK1 kinase domain-mediated 5FAM-RRRLSFAEPG phosphorylation expressed in Sf9 cells preincubated for 10 mins prior to substrate addition measured after 30 mins by microfluidic mobility shift assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 422.47, ALogP 3.22, HBA 7, HBD 4, PSA 118.64, QED 0.34
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc(C3CC3(F)F)[nH]n2)n1)c1ccc2[nH]cnc2c1
InChIKey: WTEGSNARHOVIJM-NUHJPDEHSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant GST-tagged PAK1 kinase domain-mediated 5FAM-RRRLSFAEPG phosphorylation expressed in Sf9 cells preincubated for 10 mins prior to substrate addition measured after 30 mins by microfluidic mobility shift assay
Measurement: Ki = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 396.41, ALogP 4.12, HBA 6, HBD 4, PSA 107.2, QED 0.39
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: ZWUWGLTVWPXQQS-MRXNPFEDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 1 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Activity was measured using a final concentration of 3 μM of the fluorescence-quenched substrate Q-C(HSO3)-Ile-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca, where Q=2-nitro-5-amino benzoic acid and Mca=7-methoxy-4-coumarinyl acetic acid. Catalytic turnover was monitored in a Spectramax Gemini fluorescence plate reader (Molecular Devices) in black 96-well microplates using excitation/emission wavelength of 325 nm and 400 nm, respectively. Fluorescence increase was followed for 15 min, in 1 minute's intervals. The fluorescence/time slopes were calculated from duplicate wells and from wells without inhibitor and the IC50 values were calculated using a logistic 4-parameter model.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 390.33, ALogP 1.94, HBA 7, HBD 2, PSA 126.28, QED 0.82