lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1
InChIKey: DVWNCKDRLHFAJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 564.62, ALogP 4.87, HBA 6, HBD 3, PSA 116.14, QED 0.28
Compound (SMILES): CN(C)S(=O)(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1
InChIKey: XLNAKVIGXUYWTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 614.7, ALogP 4.33, HBA 7, HBD 2, PSA 124.42, QED 0.28
Compound (SMILES): CS(=O)(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1
InChIKey: ZLROJEURFKECAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 585.66, ALogP 4.49, HBA 7, HBD 2, PSA 121.18, QED 0.3
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(C4=CCN(C5COC5)CC4)cc23)c1CO
InChIKey: GJESDBCLIUWDLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 563.63, ALogP 4.93, HBA 7, HBD 2, PSA 96.27, QED 0.3
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(C4=CCN(c5ncccn5)CC4)cc23)c1CO
InChIKey: NAOLEVWKCPGVOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 585.64, ALogP 5.52, HBA 8, HBD 2, PSA 112.82, QED 0.26
Compound (SMILES): CN(C)C(=O)N1CCC(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1
InChIKey: OWKKEYQNGTWCAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 580.66, ALogP 5.3, HBA 6, HBD 2, PSA 107.35, QED 0.29
Compound (SMILES): CN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3n2C)CC1
InChIKey: ZFYVRWXPNSKNJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 592.68, ALogP 5.22, HBA 7, HBD 1, PSA 96.49, QED 0.3
Compound (SMILES): Cc1c(CC(=O)NC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: IDXDTSXGXHSNFN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using PGEH2 as substrate after 10 mins by EIA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 428.53, ALogP 4.06, HBA 4, HBD 1, PSA 68.17, QED 0.64
Compound (SMILES): Cc1c(CC(=O)NC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: AXRBUGMLYYRUEI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using PGEH2 as substrate after 10 mins by EIA
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 428.53, ALogP 4.06, HBA 4, HBD 1, PSA 68.17, QED 0.64
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(S(N)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: VMAMODBWXOFAPV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using PGEH2 as substrate after 10 mins by EIA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 416.47, ALogP 3.34, HBA 5, HBD 1, PSA 91.39, QED 0.62
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIKey: XBPVHANUCSNHKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using PGEH2 as substrate after 10 mins by EIA
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 416.47, ALogP 3.34, HBA 5, HBD 1, PSA 91.39, QED 0.62
Compound (SMILES): CCCNC(=O)Cc1cc(-c2ccc(S(N)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: WYIFNFUVAIVRRJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using PGEH2 as substrate after 10 mins by EIA
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 429.52, ALogP 3.31, HBA 4, HBD 2, PSA 94.19, QED 0.6
Compound (SMILES): CCN(CC)CCC(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: JLEPEBSBJCWJFQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.54, ALogP 4.09, HBA 5, HBD 2, PSA 74.33, QED 0.64
Compound (SMILES): CC(CCN1CCOCC1)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: XXKSMVQSCWXLCH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 402.52, ALogP 3.08, HBA 6, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1ccc(CCCCC)cc1O
InChIKey: OANGEIYPAQYPQV-AZUAARDMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Partial agonist activity at mouse CB1 receptor by vas deferens assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 298.47, ALogP 6.14, HBA 1, HBD 1, PSA 20.23, QED 0.49
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(C)cc(O)cc1O
InChIKey: KDZOUSULXZNDJH-LSDHHAIUSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Activation of recombinant human GPR55 expressed in HEK293 cells assessed as increase in [35S]-GTPgammaS stimulation incubated for 60 min by scintillation counting method
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 258.36, ALogP 4.42, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](C2CCCCCCC2)C1.Cl
InChIKey: CWRRYFQJPFAXJU-MKSBGGEFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 285.48, ALogP 5.01, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](C2CCCCC2)C1.Cl
InChIKey: LHQSWMFACCZGMC-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 257.42, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](C2CCCCC2)C1.Cl
InChIKey: LHQSWMFACCZGMC-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 257.42, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccccc2Br)C1.Cl
InChIKey: RVRNUZIXVNNJRF-CVLQQERVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.27, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccccc2Br)C1.Cl
InChIKey: RVRNUZIXVNNJRF-SQQLFYIASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 330.27, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccc([N+](=O)[O-])cc2)C1.Cl
InChIKey: VKOZMRDIOZTBHG-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 296.37, ALogP 3.6, HBA 3, HBD 0, PSA 46.38, QED 0.64
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(C(F)(F)F)cc2)C1.Cl
InChIKey: HWFFVVLUGHDJCD-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.37, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccc(C(F)(F)F)cc2)C1.Cl
InChIKey: HWFFVVLUGHDJCD-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 319.37, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(Br)cc2)C1.Cl
InChIKey: ROOFHYUHTFZNGA-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 330.27, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccc(Br)cc2)C1.Cl
InChIKey: ROOFHYUHTFZNGA-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 330.27, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)cc2)C1.Cl
InChIKey: MFSGBRQDBKLDTH-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 285.82, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)cc2)C1.Cl
InChIKey: MFSGBRQDBKLDTH-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 285.82, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(F)cc2)C1.Cl
InChIKey: IICRMIVKDQNPPS-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 269.36, ALogP 3.83, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccc(F)cc2)C1.Cl
InChIKey: IICRMIVKDQNPPS-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 269.36, ALogP 3.83, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc([N+](=O)[O-])c2)C1.Cl
InChIKey: CTWRZGZBPQHOAG-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 296.37, ALogP 3.6, HBA 3, HBD 0, PSA 46.38, QED 0.64
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2cccc([N+](=O)[O-])c2)C1.Cl
InChIKey: CTWRZGZBPQHOAG-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 296.37, ALogP 3.6, HBA 3, HBD 0, PSA 46.38, QED 0.64
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc(C(F)(F)F)c2)C1.Cl
InChIKey: XWPWHVHDNISFTB-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 319.37, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2cccc(C(F)(F)F)c2)C1.Cl
InChIKey: XWPWHVHDNISFTB-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 319.37, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc(Br)c2)C1.Cl
InChIKey: KPIJYIQXRITGPQ-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 330.27, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2cccc(Br)c2)C1.Cl
InChIKey: KPIJYIQXRITGPQ-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 330.27, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc(Cl)c2)C1.Cl
InChIKey: JSPLIYKYPDEKRF-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 285.82, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2cccc(Cl)c2)C1.Cl
InChIKey: JSPLIYKYPDEKRF-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 285.82, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc(F)c2)C1.Cl
InChIKey: LKOFCLAUSCRRSE-PHJLCXHGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 269.36, ALogP 3.83, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2cccc(F)c2)C1.Cl
InChIKey: LKOFCLAUSCRRSE-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 269.36, ALogP 3.83, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccccc2)C1
InChIKey: DXJUCAUQIHNOAF-WMZOPIPTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 251.37, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](C2CCCCCCC2)C1.Cl
InChIKey: CWRRYFQJPFAXJU-OVAHNPOGSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 285.48, ALogP 5.01, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2cccc(-c3ccccc3)c2)C1.Cl
InChIKey: HOAKRAGPAPUBMD-XYOGLKKJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.47, ALogP 5.36, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc(-c3ccccc3)c2)C1.Cl
InChIKey: HOAKRAGPAPUBMD-NOURSWRJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 327.47, ALogP 5.36, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccccc2Cl)C1.Cl
InChIKey: HZEWBMLAXFVPPT-SQQLFYIASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 285.82, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccccc2Cl)C1.Cl
InChIKey: HZEWBMLAXFVPPT-CVLQQERVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 285.82, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ccccc1[C@@H]1C[C@@H](N(C)C)Cc2ccccc21.Cl
InChIKey: IAHPKAZXFMDCHW-QSVLQNJRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 265.4, ALogP 4, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ccccc1[C@H]1C[C@H](N(C)C)Cc2ccccc21.Cl
InChIKey: IAHPKAZXFMDCHW-LJLRIERRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 265.4, ALogP 4, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1nc(-c2ccc3c(c2)c(C#N)cn3C(C)CO)sc1C(=O)O
InChIKey: GZCXTXCKOUAFPB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 341.39, ALogP 3.2, HBA 6, HBD 2, PSA 99.14, QED 0.76
Compound (SMILES): CN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1.Cl
InChIKey: FWXIEGZMCSQJOC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 2326 nM (pChEMBL 5.630000114440918)
Descriptors: MW 322.41, ALogP 3.19, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CN(CCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1.Cl
InChIKey: JOVHIYWGUGLROM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 336.44, ALogP 3.58, HBA 3, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): CN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1.Cl
InChIKey: HEVMIUCYAPYOGI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 350.46, ALogP 3.98, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): CN(CCCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1.Cl
InChIKey: RUVISHZXAUOOOO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 1011 nM (pChEMBL 6)
Descriptors: MW 364.49, ALogP 4.37, HBA 3, HBD 0, PSA 40.62, QED 0.46
Compound (SMILES): CN(CCCCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1.Cl
InChIKey: CIIRXWOHVIWRJD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 378.52, ALogP 4.76, HBA 3, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): CN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1F.Cl
InChIKey: ZMQIABJNTJBZHG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 340.4, ALogP 3.33, HBA 3, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): CN(CCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1F.Cl
InChIKey: VRUXWXIOFPJXNW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 354.43, ALogP 3.72, HBA 3, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): CN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1F.Cl
InChIKey: DUJNRMQGCRHZIP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 10460 nM (pChEMBL 4.980000019073486)
Descriptors: MW 368.45, ALogP 4.11, HBA 3, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): CN(CCCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1F.Cl
InChIKey: QCNWBOUREJBNJI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 7157 nM (pChEMBL 5.139999866485596)
Descriptors: MW 382.48, ALogP 4.5, HBA 3, HBD 0, PSA 40.62, QED 0.45
Compound (SMILES): CN(CCCCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1F.Cl
InChIKey: RTOUSXFIIKSLTN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 396.51, ALogP 4.89, HBA 3, HBD 0, PSA 40.62, QED 0.4
Compound (SMILES): CN(CCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl
InChIKey: MWNHSJQSUDTKRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 356.85, ALogP 3.85, HBA 3, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): CN(CCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl
InChIKey: NPXDZOVIQVCIJS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 370.88, ALogP 4.24, HBA 3, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): CN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl
InChIKey: CUSLOPYXRUYXIT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 384.91, ALogP 4.63, HBA 3, HBD 0, PSA 40.62, QED 0.47
Compound (SMILES): CN(CCCCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl
InChIKey: PHWSEVOLBYBKTR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 398.93, ALogP 5.02, HBA 3, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): CN(CCCCCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl
InChIKey: FXGIWLPZNBGQGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 1363 nM (pChEMBL 5.869999885559082)
Descriptors: MW 412.96, ALogP 5.41, HBA 3, HBD 0, PSA 40.62, QED 0.37
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)N1Cc1ccc(CNCc2ccccc2)cc1
InChIKey: QKXXGVGPCFJOBT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 356.43, ALogP 3.77, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)N1Cc1ccc(CNCc2ccccc2F)cc1
InChIKey: PJKXOYHAJIICBC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 2582 nM (pChEMBL 5.590000152587891)
Descriptors: MW 374.42, ALogP 3.91, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)N1Cc1ccc(CNCc2cccc(Cl)c2)cc1
InChIKey: DIZBUSBOYYZPAE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 6311 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.87, ALogP 4.43, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): CCN(CC)CCCOC(=O)Nc1cccc(CN2N=C(c3ccc(OC)c(OC)c3)CSC2=O)c1
InChIKey: WVYHFPSGWCCXMO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 514.65, ALogP 5.06, HBA 8, HBD 1, PSA 92.7, QED 0.4
Compound (SMILES): CN(C)CCCOC(=O)Nc1cccc(CN2N=C(c3cc(F)cc(F)c3)CSC2=O)c1
InChIKey: YENMFPGGDSCGGT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 462.52, ALogP 4.54, HBA 6, HBD 1, PSA 74.24, QED 0.58
Compound (SMILES): CN(C)CCCOC(=O)Nc1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIKey: DZAVNSDHPJBMQG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 442.47, ALogP 3.74, HBA 6, HBD 1, PSA 76.46, QED 0.54
Compound (SMILES): COC(=O)Nc1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIKey: OHNLONIUYBNNFP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 371.34, ALogP 3.42, HBA 5, HBD 1, PSA 73.22, QED 0.76
Compound (SMILES): CCOC(=O)Nc1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIKey: XTGVJZYWWMZTBJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.37, ALogP 3.81, HBA 5, HBD 1, PSA 73.22, QED 0.73
Compound (SMILES): Cc1nc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)no1
InChIKey: COKUAUZQPFYSDO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.35, ALogP 3.6, HBA 6, HBD 0, PSA 73.81, QED 0.54
Compound (SMILES): Cc1noc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)n1
InChIKey: COBYLGKSTSIKLJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 380.35, ALogP 3.6, HBA 6, HBD 0, PSA 73.81, QED 0.54
Compound (SMILES): Cc1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)[nH]1
InChIKey: BQDBPVWRXKKLEM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 378.38, ALogP 3.94, HBA 4, HBD 1, PSA 63.57, QED 0.59
Compound (SMILES): Cc1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)o1
InChIKey: HNZNLHMWBMCDNP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 379.37, ALogP 4.2, HBA 5, HBD 0, PSA 60.92, QED 0.53
Compound (SMILES): Cc1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)s1
InChIKey: RBGXXGMNBFTAKL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.43, ALogP 4.67, HBA 5, HBD 0, PSA 47.78, QED 0.5
Compound (SMILES): Cc1csc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)n1
InChIKey: TYQGWYQOYDYYSB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 395.43, ALogP 4.67, HBA 5, HBD 0, PSA 47.78, QED 0.5
Compound (SMILES): Cc1nc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)cs1
InChIKey: RSNJJEZRTWAPRV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.43, ALogP 4.67, HBA 5, HBD 0, PSA 47.78, QED 0.5
Compound (SMILES): Cc1ccc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nc1
InChIKey: DOHIURUDQLXXDT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.41, ALogP 4.61, HBA 4, HBD 0, PSA 47.78, QED 0.51
Compound (SMILES): Cc1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nc1
InChIKey: XWDNKEHWOTTWBY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 390.39, ALogP 4, HBA 5, HBD 0, PSA 60.67, QED 0.53
Compound (SMILES): Cc1ccc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nn1
InChIKey: DALKKQZTVMLVDE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 390.39, ALogP 4, HBA 5, HBD 0, PSA 60.67, QED 0.53
Compound (SMILES): CN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nc1
InChIKey: QWXKBTBMVIBWPV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 477.52, ALogP 4.02, HBA 7, HBD 0, PSA 73.14, QED 0.34
Compound (SMILES): CN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(F)c4)ccc3=O)c2)nc1
InChIKey: DNECYDMFUWXITK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 459.53, ALogP 3.89, HBA 7, HBD 0, PSA 73.14, QED 0.35
Compound (SMILES): CN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccnc4)ccc3=O)c2)nc1
InChIKey: UTRKTKXZUOHEGE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 442.52, ALogP 3.14, HBA 8, HBD 0, PSA 86.03, QED 0.37
Compound (SMILES): COc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCCCN(C)C)cn4)c3)n2)c1
InChIKey: RTKBHBAMZLAVKQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.56, ALogP 3.75, HBA 8, HBD 0, PSA 82.37, QED 0.33
Compound (SMILES): CN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1
InChIKey: PPCTYYSLBWDGHQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 466.55, ALogP 3.62, HBA 8, HBD 0, PSA 96.93, QED 0.35
Compound (SMILES): N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCCN5CCOCC5)cn4)c3)n2)c1
InChIKey: QWPIOCUTERMEOV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 494.56, ALogP 3, HBA 9, HBD 0, PSA 106.16, QED 0.37
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): CCN(CC)CCCOC(=O)Nc1cccc(CN2N=C(c3ccc(Cl)cc3)CSC2=O)c1
InChIKey: XSINRHAIBWWSLP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 489.04, ALogP 5.69, HBA 6, HBD 1, PSA 74.24, QED 0.43
Compound (SMILES): CN(C)CCCOC(=O)Nc1cccc(Cn2nc(-c3ccc(F)cc3)ccc2=O)c1
InChIKey: KCAPWBJRKSKHSZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 424.48, ALogP 3.6, HBA 6, HBD 1, PSA 76.46, QED 0.56
Compound (SMILES): O=C(Nc1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1)OCCCN1CCOCC1
InChIKey: SAUCUXJYCROSSC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.5, ALogP 3.51, HBA 7, HBD 1, PSA 85.69, QED 0.49
Compound (SMILES): CC(=O)c1ccc(OC(=O)c2ccco2)cc1
InChIKey: XUUVIPGJOLCNLY-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50 values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed., John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 230.22, ALogP 2.7, HBA 4, HBD 0, PSA 56.51, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)o2)cc1
InChIKey: QNVWDSIDLCYMMJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of SENP1 catalytic domain (419 to 644 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in deSUMOylation preincubated for 10 mins followed by addition of RanGAP-SUMO as substrate measured after 25 mins by coomassie staining-based SDS-PAGE analysis
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 390.45, ALogP 2.11, HBA 7, HBD 2, PSA 128.18, QED 0.62
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: LZDXESWSPLDXKU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate assessed as arachidonic acid by HPLC analysis
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 504.86, ALogP 6.36, HBA 3, HBD 0, PSA 42.43, QED 0.42
Compound (SMILES): O=C(ON1C(=O)CCC1=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: SNPCNFLWPHRRKC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate assessed as arachidonic acid by HPLC analysis
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 451.91, ALogP 3.93, HBA 5, HBD 0, PSA 79.81, QED 0.61
Compound (SMILES): O=C(N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)n1cncn1
InChIKey: CBZRKCOWJVRBOY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using [ethanolamine 1-3H] substrate assessed as radioactivity by liquid scintillation counting analysis
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 368.44, ALogP 4.33, HBA 4, HBD 0, PSA 51.02, QED 0.46
Compound (SMILES): CCOc1nn(-c2cccc(Oc3ccccc3)c2)c(=O)o1
InChIKey: OPUUTKNZIZBSCJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate assessed as arachidonic acid after 90 mins by HPLC analysis
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 298.3, ALogP 3.02, HBA 6, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccccc3)ccc2O1
InChIKey: WIGIVTXBEGFBFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.3, ALogP 3.05, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: GHIJFCZGLTYXIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.33, ALogP 3.35, HBA 3, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: KJQMIFUJENBKJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.33, ALogP 3.35, HBA 3, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(F)cc3)ccc2O1
InChIKey: NCGKAGMVBQXLKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.29, ALogP 3.19, HBA 3, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3cccc(F)c3)ccc2O1
InChIKey: PFNBSTGWLHZTHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.29, ALogP 3.19, HBA 3, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: FMINPLASJPAMDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.32, ALogP 3.06, HBA 4, HBD 0, PSA 52.6, QED 0.8
Compound (SMILES): CC(C)Oc1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: SFIKCLMJXVFOCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.38, ALogP 3.83, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2O1
InChIKey: YXRGHVLDANHSPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.29, ALogP 3.95, HBA 4, HBD 0, PSA 52.6, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: VDNMSHYSRMVJFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.41, ALogP 4.34, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: OJUIXQIMWKZGGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.3, ALogP 4.07, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3cccc(C(F)(F)F)c3)ccc2O1
InChIKey: FQHGEPUFTBCJNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.3, ALogP 4.07, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): COC(=O)c1cccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)c1
InChIKey: ZJZJXWQUQRLVDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.33, ALogP 2.83, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2O1
InChIKey: DXUTYRZDAOPTCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.19, ALogP 4.35, HBA 3, HBD 0, PSA 43.37, QED 0.73