lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cccc(Nc2ccc3c(c2)CCC(=O)N3)c1
InChIKey: TWJCQOYIBYYXCS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 294.4, ALogP 4.61, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): O=C1CCc2cc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2N1
InChIKey: GLVSGKFBISSZRU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 374.28, ALogP 5.35, HBA 2, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): O=C1CCc2cc(Nc3cccc(-c4ccccc4)c3)ccc2N1
InChIKey: USJYVFBYGJGWPM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 314.39, ALogP 4.98, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): O=C1CCc2cc(Nc3cccc(Oc4ccccc4)c3)ccc2N1
InChIKey: HYDCKOONLMXSHY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 330.39, ALogP 5.11, HBA 3, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): COc1cccc(Nc2ccc3c(c2)CCC(=O)N3)c1
InChIKey: YSZAZBDUXYBTLL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 268.32, ALogP 3.32, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): O=C1CCc2cc(Nc3cccc(OC(F)(F)F)c3)ccc2N1
InChIKey: ITZZKKFGOCCPPG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 322.29, ALogP 4.21, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=C1CCc2cc(Nc3cccc(O)c3)ccc2N1
InChIKey: KGSBJKYJWDJEPH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 254.29, ALogP 3.02, HBA 3, HBD 3, PSA 61.36, QED 0.77
Compound (SMILES): O=C1CCc2cc(Nc3cccc([N+](=O)[O-])c3)ccc2N1
InChIKey: XIYNREWSFJOFRJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 283.29, ALogP 3.22, HBA 4, HBD 2, PSA 84.27, QED 0.67
Compound (SMILES): Nc1cccc(Nc2ccc3c(c2)CCC(=O)N3)c1
InChIKey: QJUSPYPZNZFTKR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 253.31, ALogP 2.9, HBA 3, HBD 3, PSA 67.15, QED 0.72
Compound (SMILES): COC(=O)c1cccc(Nc2ccc3c(c2)CCC(=O)N3)c1
InChIKey: NKXHQZUGFNGPHE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 296.33, ALogP 3.1, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): O=C1CCc2cc(Nc3cccc(C(=O)O)c3)ccc2N1
InChIKey: NXTSOUQUDXZTQE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 282.3, ALogP 3.01, HBA 3, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): O=C1CCc2cc(Nc3cc(C(F)(F)F)ccn3)ccc2N1
InChIKey: MVUQSTFPWSJSSY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 307.27, ALogP 3.73, HBA 3, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): O=C1CCc2ccc(Nc3cccc(C(F)(F)F)c3)cc2N1
InChIKey: FVOYQLMOZOUUBT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 306.29, ALogP 4.33, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): O=C1COc2ccc(Nc3cccc(C(F)(F)F)c3)cc2N1
InChIKey: NGNKCKDXOHIHNJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 308.26, ALogP 3.78, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=c1ccc2ccc(Nc3cccc(C(F)(F)F)c3)cc2[nH]1
InChIKey: LMTVWDPALWRBDE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 304.27, ALogP 4.29, HBA 2, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): O=C1CCc2c(cccc2Nc2cccc(C(F)(F)F)c2)N1
InChIKey: PEPNQQFXPPQEOM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 306.29, ALogP 4.33, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): O=C1Cc2cc(Nc3cccc(C(F)(F)F)c3)ccc2N1
InChIKey: DGWUXPFTOIRIKX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 292.26, ALogP 3.94, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=c1[nH]c2ccc(Nc3cccc(C(F)(F)F)c3)cc2o1
InChIKey: HNOPBXKHGJUIHI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 294.23, ALogP 3.88, HBA 3, HBD 2, PSA 58.03, QED 0.75
Compound (SMILES): O=c1[nH]c2ccc(Nc3cccc(C(F)(F)F)c3)cc2s1
InChIKey: FDQUDHDFGFXQMZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 310.3, ALogP 4.35, HBA 3, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): O=C1COc2cc(Nc3cccc(C(F)(F)F)c3)ccc2N1
InChIKey: OZYDBDUDGNXUNU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 308.26, ALogP 3.78, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=C1CSc2cc(Nc3cccc(C(F)(F)F)c3)ccc2N1
InChIKey: ZVRAARQTTFEQRR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 324.33, ALogP 4.49, HBA 3, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CN1C(=O)CCc2cc(Nc3cccc(C(F)(F)F)c3)ccc21
InChIKey: DBRMLKIEQPININ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 320.31, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): FC(F)(F)c1cccc(Nc2ccc3c(c2)CCC(=S)N3)c1
InChIKey: IKDSJXUJDQZSPK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 322.36, ALogP 5.13, HBA 2, HBD 2, PSA 24.06, QED 0.75
Compound (SMILES): O=C1CCCc2cc(Nc3cccc(C(F)(F)F)c3)ccc2N1
InChIKey: JEFSRAHXCRPPJJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 320.31, ALogP 4.72, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C1CCc2cc(Nc3cccc(C(F)(F)F)c3)cc(F)c2N1
InChIKey: NZSVRSPJYLPLEU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 324.28, ALogP 4.47, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): O=C1CCc2cc(Nc3cccc(C(F)(F)F)c3)c(F)cc2N1
InChIKey: REIHXRGZCROAQB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 324.28, ALogP 4.47, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): O=C1CSc2cc(Nc3cc(C(F)(F)F)ccn3)ccc2N1
InChIKey: URYSLFPRZAGVOS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 325.31, ALogP 3.89, HBA 4, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): O=C1CCCc2cc(Nc3cc(C(F)(F)F)ccn3)ccc2N1
InChIKey: AEJVAOFVEOOROV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged KSP ATPase motor domain (unknown origin) expressed in bacteria incubated for 30 mins prior to ATP addition measured after 15 mins by luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 321.3, ALogP 4.12, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2cccc3c2ccn3C)C(=O)O1
InChIKey: DDBJOZVQHUZKJJ-CPNJWEJPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from recombinant human PKC-alpha after 5 mins by scintillation counting analysis in presence of phosphatidylserine
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc3c(ccn3C)c2)C(=O)O1
InChIKey: YHESSERBDSKRDZ-DEDYPNTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from recombinant human PKC-alpha after 5 mins by scintillation counting analysis in presence of phosphatidylserine
Measurement: Ki = 8.25 nM (pChEMBL 8.079999923706055)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc3ccn(C)c3c2)C(=O)O1
InChIKey: FKPDQMIETMHJBH-UDWIEESQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from recombinant human PKC-alpha after 5 mins by scintillation counting analysis in presence of phosphatidylserine
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2cccc3ccn(C)c23)C(=O)O1
InChIKey: ZETICKHKBWHSEB-DEDYPNTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from recombinant human PKC-alpha after 5 mins by scintillation counting analysis in presence of phosphatidylserine
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(N)=O)c2)cc1
InChIKey: PXMXCALLMFUIOY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 389.42, ALogP 2.94, HBA 5, HBD 5, PSA 161.29, QED 0.31
Compound (SMILES): N=C(N)c1ccc(Oc2cc(N)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: BQECTQJDEWVZMP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 361.41, ALogP 3.42, HBA 5, HBD 5, PSA 144.22, QED 0.26
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCCCC3)c2)cc1
InChIKey: RLORKMYUOQKUAO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 471.56, ALogP 4.9, HBA 5, HBD 5, PSA 147.3, QED 0.23
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NCC3CCCCC3)c2)cc1
InChIKey: YZICVWGFXJUGSL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 485.59, ALogP 5.15, HBA 5, HBD 5, PSA 147.3, QED 0.21
Compound (SMILES): CC1CCC(NC(=O)c2cc(Oc3ccc(C(=N)N)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)CC1
InChIKey: KHXUOGWJZOGGLO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 485.59, ALogP 5.15, HBA 5, HBD 5, PSA 147.3, QED 0.22
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCC(O)CC3)c2)cc1
InChIKey: WVZPTQBJMNONAV-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 487.56, ALogP 3.87, HBA 6, HBD 6, PSA 167.53, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCN(CCO)CC3)c2)cc1
InChIKey: CRWDTMOWPZDRKN-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 516.6, ALogP 3.03, HBA 7, HBD 6, PSA 170.77, QED 0.18
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCN(CCCN)CC3)c2)cc1
InChIKey: AHRCUDMRUDTUIA-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 529.65, ALogP 3.38, HBA 7, HBD 6, PSA 176.56, QED 0.16
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: PCTUHSSCHRLPLB-MXVIHJGJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.58, ALogP 3.84, HBA 6, HBD 6, PSA 173.32, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: UFWFYDYOFNNXQW-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 500.6, ALogP 4.04, HBA 6, HBD 5, PSA 164.53, QED 0.22
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NCC3CCC(O)CC3)c2)cc1
InChIKey: JWWYJRJFZRVMBC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 501.59, ALogP 4.12, HBA 6, HBD 6, PSA 167.53, QED 0.19
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(Oc3ccc(C(=N)N)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)CC1
InChIKey: LQPXOQHEZBEHNV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 544.61, ALogP 4.19, HBA 7, HBD 5, PSA 176.84, QED 0.2
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N3CCC4CCCCC4C3)c2)cc1
InChIKey: TZEQURTUCFGROG-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 511.63, ALogP 5.49, HBA 5, HBD 4, PSA 138.51, QED 0.25
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N3CCc4ccccc4C3)c2)cc1
InChIKey: SSLXPYJEUFJLCI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 505.58, ALogP 5.04, HBA 5, HBD 4, PSA 138.51, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)Nc3ccc(F)cc3)c2)cc1
InChIKey: HLESFXLLNXVTJS-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 483.5, ALogP 5.23, HBA 5, HBD 5, PSA 147.3, QED 0.17
Compound (SMILES): CC1CCC(C(=O)Nc2cc(Oc3ccc(C(=N)N)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)CC1
InChIKey: CPCSCETZMKEBGH-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 485.59, ALogP 5.6, HBA 5, HBD 5, PSA 147.3, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NC(=O)C3CCN(C(=O)CCN)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: CWDMENTVJYQECG-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 543.63, ALogP 3.37, HBA 7, HBD 6, PSA 193.63, QED 0.17
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NC(=O)C3CCN(CCN)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: SCNRGUIPJWPPAH-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 515.62, ALogP 3.45, HBA 7, HBD 6, PSA 176.56, QED 0.18
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NC(=O)[C@H]3CC[C@H](N)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: ZYKFIVCTYFMUFH-WGSAOQKQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.58, ALogP 4.3, HBA 6, HBD 6, PSA 173.32, QED 0.2
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NC(=O)C3CCN(CCO)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: MQLLHJDIYYYSJS-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 516.6, ALogP 3.48, HBA 7, HBD 6, PSA 170.77, QED 0.18
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NS(=O)(=O)c3ccc(F)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: DWNLSMDTBSOQMH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 1164 nM (pChEMBL 5.929999828338623)
Descriptors: MW 519.56, ALogP 4.78, HBA 6, HBD 5, PSA 164.37, QED 0.16
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NS(=O)(=O)c3ccc4ccccc4c3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: PBVRVYSNLDWJCZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 551.63, ALogP 5.79, HBA 6, HBD 5, PSA 164.37, QED 0.11
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)O[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: JVWTZUKPDMRNDC-XYWHTSSQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.56, ALogP 4.27, HBA 7, HBD 5, PSA 170.52, QED 0.18
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: JISOUTUOGFTGBI-KESTWPANSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 1131 nM (pChEMBL 5.949999809265137)
Descriptors: MW 459.55, ALogP 4.14, HBA 6, HBD 5, PSA 149.47, QED 0.2
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(N)nc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: QEHWEYPHEVDMER-IYARVYRRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 2032 nM (pChEMBL 5.690000057220459)
Descriptors: MW 460.54, ALogP 3.53, HBA 7, HBD 5, PSA 162.36, QED 0.27
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(N)=O)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: YKGKNZDUAYNALN-MXVIHJGJSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 487.56, ALogP 3.65, HBA 6, HBD 5, PSA 166.54, QED 0.24
Compound (SMILES): N=C(N)c1ccc(COc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: XXFJGPHUDFZEFI-HZCBDIJESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 500.6, ALogP 3.63, HBA 6, HBD 6, PSA 173.32, QED 0.19
Compound (SMILES): N=C(N)c1ccc(Oc2cc(OCc3cccc(C(=N)N)c3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: OAEXMPBPOPOGSR-HZCBDIJESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 500.6, ALogP 3.63, HBA 6, HBD 6, PSA 173.32, QED 0.19
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(NC(=O)CCN)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: LDBAHLAHVABJJP-AQYVVDRMSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 530.63, ALogP 3.84, HBA 7, HBD 6, PSA 178.57, QED 0.17
Compound (SMILES): N=C(N)c1ccc(Oc2cc(OCc3ccc(Br)nc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: GGQXSFRJLUHOGQ-MXVIHJGJSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 538.45, ALogP 4.5, HBA 6, HBD 4, PSA 136.34, QED 0.19
Compound (SMILES): N=C(N)c1ccc(Oc2cc(OCc3ccc(Cl)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: SGFHVGZGCXGSCY-HZCBDIJESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 493.01, ALogP 5, HBA 5, HBD 4, PSA 123.45, QED 0.26
Compound (SMILES): CCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: VXRANFSOUCNARC-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 244.34, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): CCCCC#Cc1cncc(OC[C@H]2CCN2)c1
InChIKey: VXRANFSOUCNARC-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 244.34, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): CCCCC#Cc1cncc(OC[C@@H]2CCCN2)c1
InChIKey: DORKRVDXEQSBGX-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 258.36, ALogP 2.75, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CCCCC#Cc1cncc(OC[C@H]2CCCN2)c1
InChIKey: DORKRVDXEQSBGX-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 258.36, ALogP 2.75, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): OCCCCc1cn(-c2cncc(OC[C@@H]3CCN3)c2)nn1
InChIKey: BYJQXYIPKVANMQ-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 303.37, ALogP 0.72, HBA 7, HBD 2, PSA 85.09, QED 0.7
Compound (SMILES): [N-]=[N+]=NCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: WMCQOHMAZRGKAL-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 285.35, ALogP 2.65, HBA 4, HBD 1, PSA 82.91, QED 0.27
Compound (SMILES): c1ncc(-c2nnn3c2CCCC3)cc1OC[C@@H]1CCN1
InChIKey: BCOXOAZXKYUVMZ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 285.35, ALogP 1.42, HBA 6, HBD 1, PSA 64.86, QED 0.92
Compound (SMILES): CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3
InChIKey: NBSBUIQBEPROBM-IMJUUJEHSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 isolated from IL-1beta-stimulated human A549 cells preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.71, ALogP 7.54, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@@]1(C)CC[C@@H]([C@H](CCC=C(C)C)C(=O)O)[C@]1(C)CC3
InChIKey: FIWGZIBLJWZUEA-JKGVXMGFSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 isolated from IL-1beta-stimulated human A549 cells preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 498.75, ALogP 8.11, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIKey: NBSBUIQBEPROBM-VGYIVZNUSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 isolated from IL-1beta-stimulated human A549 cells preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.71, ALogP 7.54, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIKey: CGPBVNAIDFBRJG-HVGLGGOPSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 isolated from IL-1beta-stimulated human A549 cells preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 456.71, ALogP 7.4, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H]([C@H](CCC=C(C)C)C(=O)O)CC[C@]4(C)C3=CC[C@H]2C1(C)C
InChIKey: OCCMMQNWHUARRP-PFTIPHQLSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 isolated from IL-1beta-stimulated human A549 cells preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 498.75, ALogP 7.97, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
InChIKey: RPPYCVULPFKBOG-CSHKLQQTSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 isolated from IL-1beta-stimulated human A549 cells preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.71, ALogP 8.28, HBA 1, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
InChIKey: LJWWZZAOSDWGAX-CSHKLQQTSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 isolated from IL-1beta-stimulated human A549 cells preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.73, ALogP 8.36, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
InChIKey: KMCRGXMZSJGANR-SAOXLNNDSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 isolated from IL-1beta-stimulated human A549 cells preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.71, ALogP 7.54, HBA 2, HBD 1, PSA 54.37, QED 0.48
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
InChIKey: DCGWJBFJKGLLKF-BIEDGCQKSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 isolated from IL-1beta-stimulated human A549 cells preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.73, ALogP 8.51, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: NYJYXELDYSTZFI-SZTSEJDOSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 isolated from IL-1beta-stimulated human A549 cells preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: DULLEXJVWYWBKQ-VDHVTXALSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 isolated from IL-1beta-stimulated human A549 cells preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 498.75, ALogP 7.66, HBA 3, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: IOOOTJXCAVXHMX-VDHVTXALSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 isolated from IL-1beta-stimulated human A549 cells preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 514.75, ALogP 6.63, HBA 4, HBD 2, PSA 83.83, QED 0.32
Compound (SMILES): O=c1[nH]c(-c2ccc(O)cc2)nc2ccccc12
InChIKey: HMZVOPJPTNTGGO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 238.25, ALogP 2.3, HBA 3, HBD 2, PSA 65.98, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: UTEHUKGJDLVHIH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 236.27, ALogP 2.9, HBA 2, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): O=c1[nH]c(-c2cccc([N+](=O)[O-])c2)nc2ccccc12
InChIKey: YHTWSDYYUMEECD-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitrophenol formation after 30 mins using p-nitrophenyl-beta-D-glucuronide as substrate by spectrophotometry
Measurement: IC50 = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.24, ALogP 2.5, HBA 4, HBD 1, PSA 88.89, QED 0.57
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1O
InChIKey: BDZQWMGYWFPJBN-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitrophenol formation after 30 mins using p-nitrophenyl-beta-D-glucuronide as substrate by spectrophotometry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): O=c1[nH]c(-c2c(Cl)cccc2Cl)nc2ccccc12
InChIKey: CGVOIDFDFZHGIY-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitrophenol formation after 30 mins using p-nitrophenyl-beta-D-glucuronide as substrate by spectrophotometry
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 291.14, ALogP 3.9, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CCOc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1O
InChIKey: ACVBJGJCXIWMBN-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitrophenol formation after 30 mins using p-nitrophenyl-beta-D-glucuronide as substrate by spectrophotometry
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 282.3, ALogP 2.69, HBA 4, HBD 2, PSA 75.21, QED 0.77
Compound (SMILES): O=c1[nH]c(-c2ccccc2[N+](=O)[O-])nc2ccccc12
InChIKey: XRUALMVDXOBYSP-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitrophenol formation after 30 mins using p-nitrophenyl-beta-D-glucuronide as substrate by spectrophotometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 267.24, ALogP 2.5, HBA 4, HBD 1, PSA 88.89, QED 0.57
Compound (SMILES): O=c1[nH]c(-c2ccc(O)c(O)c2)nc2ccccc12
InChIKey: VQZGOTKVGJAWAS-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitrophenol formation after 30 mins using p-nitrophenyl-beta-D-glucuronide as substrate by spectrophotometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 254.25, ALogP 2, HBA 4, HBD 3, PSA 86.21, QED 0.58
Compound (SMILES): O=c1[nH]c(-c2ccc(Cl)cc2Cl)nc2ccccc12
InChIKey: GPNSXIKLBMCHCO-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitrophenol formation after 30 mins using p-nitrophenyl-beta-D-glucuronide as substrate by spectrophotometry
Measurement: IC50 = 61030 nM (pChEMBL 4.210000038146973)
Descriptors: MW 291.14, ALogP 3.9, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): O=c1[nH]c(-c2cc(O)ccc2O)nc2ccccc12
InChIKey: FXCFQTZURPSAGN-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitrophenol formation after 30 mins using p-nitrophenyl-beta-D-glucuronide as substrate by spectrophotometry
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 254.25, ALogP 2, HBA 4, HBD 3, PSA 86.21, QED 0.58
Compound (SMILES): COc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1O
InChIKey: VPDKDWVRVRJXGU-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitrophenol formation after 30 mins using p-nitrophenyl-beta-D-glucuronide as substrate by spectrophotometry
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): CCOc1ccccc1-c1nc2ccccc2c(=O)[nH]1
InChIKey: VETCOBUEDJYRRY-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 266.3, ALogP 2.99, HBA 3, HBD 1, PSA 54.98, QED 0.79
Compound (SMILES): COc1ccc(O)c(-c2nc3ccccc3c(=O)[nH]2)c1
InChIKey: PPYBJHGHAKXDOM-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2ccccc12
InChIKey: CYFBBWSUIVQAFO-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitrophenol formation after 30 mins using p-nitrophenyl-beta-D-glucuronide as substrate by spectrophotometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 256.69, ALogP 3.24, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): O=c1[nH]c(-c2c(O)cccc2Br)nc2ccccc12
InChIKey: LHMMDOKMWWYKEI-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitrophenol formation after 30 mins using p-nitrophenyl-beta-D-glucuronide as substrate by spectrophotometry
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 317.14, ALogP 3.06, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1ccc(Cl)cc1)C2
InChIKey: VLQKEPLNPGYNDJ-BTTYYORXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in Wistar rat frontal cortex by gamma counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 278.78, ALogP 2.7, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cccs1)C2
InChIKey: HSXKRQGMLXROJO-JGPRNRPPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in Wistar rat frontal cortex by gamma counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 250.37, ALogP 2.1, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1ccc(Br)s1)C2
InChIKey: RZVQFTJKMDBETD-ILWJIGKKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in Wistar rat frontal cortex by gamma counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 329.26, ALogP 2.87, HBA 3, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1ccc3sccc3c1)C2
InChIKey: YDNFGBHSAUTPQD-QDMKHBRRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in Wistar rat frontal cortex by gamma counting
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 300.43, ALogP 3.26, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1ccc3occc3c1)C2
InChIKey: SENGTFQCTOFUHY-QDMKHBRRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in Wistar rat frontal cortex by gamma counting
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 284.36, ALogP 2.79, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1ccc(-c3cccs3)s1)C2
InChIKey: HOYMYBXHUOKEKJ-CLLJXQQHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in Wistar rat frontal cortex by gamma counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 332.49, ALogP 3.83, HBA 4, HBD 1, PSA 32.34, QED 0.93