lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: YTTJSPTYQMWSNO-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 444.21, ALogP 3.64, HBA 5, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2
InChIKey: LUDMNXOOXWWZDU-FQEVSTJZSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 415.49, ALogP 4.79, HBA 5, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3cccs3)ccc1-2
InChIKey: OOAXMNBBGAIJCT-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.52, ALogP 4.85, HBA 6, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
InChIKey: WAPAOOACIDZLKD-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 405.45, ALogP 4.38, HBA 6, HBD 0, PSA 77.57, QED 0.59
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YIIKQLCKNDAHHQ-INIZCTEOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 365.43, ALogP 3.76, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: KNZNHUNBVIKNJP-INIZCTEOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 363.42, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: FCBAIIQUIRAZRU-IBGZPJMESA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 435.6
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: GTRFGCMGMHCDPF-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 418.29, ALogP 3.88, HBA 5, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): C[Si](C)(C)C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: RRHVEVXCJTVPTQ-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 461.52
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2
InChIKey: GZFUZKBKBLJQLQ-SFHVURJKSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 441.41, ALogP 4.55, HBA 5, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
InChIKey: GQIVRYNNTCEOBX-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 431.37, ALogP 4.14, HBA 6, HBD 0, PSA 77.57, QED 0.58
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1ccccc1-2
InChIKey: CRYMDEDOGKKRIT-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 365.31, ALogP 2.88, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: DLEWDNHPWLPKDJ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 391.35, ALogP 3.53, HBA 5, HBD 0, PSA 64.43, QED 0.75
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: HARMZUHRUKGCNG-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 389.33, ALogP 2.86, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: YTTJSPTYQMWSNO-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 444.21, ALogP 3.64, HBA 5, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2
InChIKey: LUDMNXOOXWWZDU-FQEVSTJZSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 415.49, ALogP 4.79, HBA 5, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3cccs3)ccc1-2
InChIKey: OOAXMNBBGAIJCT-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.52, ALogP 4.85, HBA 6, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
InChIKey: WAPAOOACIDZLKD-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 405.45, ALogP 4.38, HBA 6, HBD 0, PSA 77.57, QED 0.59
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YIIKQLCKNDAHHQ-INIZCTEOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 365.43, ALogP 3.76, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: KNZNHUNBVIKNJP-INIZCTEOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 363.42, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: FCBAIIQUIRAZRU-IBGZPJMESA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 435.6
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: GTRFGCMGMHCDPF-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 418.29, ALogP 3.88, HBA 5, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): C[Si](C)(C)C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: RRHVEVXCJTVPTQ-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 461.52
Compound (SMILES): c1ccc2c(-c3ccc(Cn4ccnc4)cn3)cccc2c1
InChIKey: VPZKFGQLDBPGEV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 285.35, ALogP 4.15, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc(Cn3ccnc3)cn2)cn1
InChIKey: XFIJVPQFPWCILT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Cellular Inhibition Assay: V79MZ cells expressing human CYP11B1 and human CYP11B2 genes, respectively, were grown on 24-well cell culture plates (8×10^5 cells per well) with 1.9 cm^2 culture area per well in 1 ml DMEM culture medium until confluence. Before testing, the DMEM culture medium was removed and 450 μl of fresh DMEM, containing the inhibitor in at least three different concentrations for determining the IC50 value, was added to each well. Every value was determined at least three times. After a pre-incubation step of 60 min at 37° C., the reaction was started by the addition of 50 μl of DMEM containing the substrate 11-deoxycorticosterone (containing 0.15 μCi of [1,2-3H] 11-deoxycorticosterone, dissolved in ethanol, final concentration 100 nM). The V79MZh11B1 cells were incubated for 25 min, the V79MZh11B2 cells were incubated for 50 min. Controls were treated in the same way without inhibitors. The maximum DMSO concentration in each well was 1%. Enzyme reactions were stopped by extracting the supernatant with 500 μl ethyl acetate. Samples were centrifuged (10000×g, 2 min), and the solvent was pipetted into fresh cups. The solvent was evaporated and the steroids were redissolved in 40 μl of methanol and analyzed by HPLC using radioflow detection (Ehmer et al. J. Steroid Biochem. Mol. Biol. 2002, 81, 173-179 and Denner et al. Endocr. Res. 1995, 21, 443-448).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 266.3, ALogP 2.4, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): c1cn(Cc2ccc(-c3ccsc3)nc2)cn1
InChIKey: CRBPQFZDACMHCD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 1017 nM (pChEMBL 5.989999771118164)
Descriptors: MW 241.32, ALogP 3.05, HBA 4, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F
InChIKey: GXKRHWPFLHJAKI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 co-incubated with substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 515.51, ALogP 3.99, HBA 5, HBD 2, PSA 101.03, QED 0.41
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(=O)c3c(OCc4ccccc4)cccc3o2)cc1OC
InChIKey: NRWKOPKPCJMFGI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activation of ABCB1 ATPase activity (unknown origin) expressed in baculovirus infected Sf9 insect cells using ATP as substrate measured after 1 hr by colorimetric assay
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 459.5, ALogP 4.36, HBA 6, HBD 1, PSA 87, QED 0.4
Compound (SMILES): O=C(c1cc(=O)c2c(OCc3ccccc3)cccc2o1)N1CCN(Cc2ccccc2)CC1
InChIKey: RKFOXQNWRPAKDL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in HEK293 cells by mitoxantrone flow cytometric analysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 454.53, ALogP 4.33, HBA 5, HBD 0, PSA 62.99, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCc5ccc(Br)cc5)cccc4o3)c2c1
InChIKey: YOURSKBAKQLDQW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relative to control
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 547.41, ALogP 5.6, HBA 5, HBD 2, PSA 93.56, QED 0.26
Compound (SMILES): Nc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIKey: MOHYPRXHKRXDSE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: FlashPlates from Perkin Elmer (Boston, Mass., USA) with a 50 μl reaction volume are used. The reaction cocktail was pipetted in 4 steps in the following order: 15 μl of ATP solution (in H2O), 20 μl of assay buffer (see below), 5 μl of test sample in 10% DMSO, 10 μl of enzyme/substrate mixture (in H2O). The assay for all enzymes contained 60 mM HEPES-NaOH, pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, 1 μM [γ-33P]-ATP (approx. 8×10^5 cpm per well), protein kinase (variable amounts; see Table 1), and substrate (variable amounts). Certain assays also contained 1 mM CaCl2, 4 mM EDTA, 5 μg/ml Phosphatidylserine and 1 μg/ml 1.2-Dioleyl-glycerol. The MYLK2, CAMK1D, CAMK2A, CAMK2B, CAMK2D, CAMK4, CAMKK2, DAPK2 and EEF2K assays additionally contained 1 μg/ml Calmodulin and 0.5 mM CaCl2. The PRKG1 and PRKG2 assays additionally contained 1 μM cGMP. Recombinant Protein Kinases: All protein kinases were expressed in Sf9 insect cells or in E. coli as recombinant GST-fusion proteins or His-tagged proteins. All kinases were produced from human cDNAs, except JAK2, for which the mouse cDNA was used. Kinases were purified by affinity chromatography using either GSH-agarose (Sigma) or Ni-NTH-agarose (Qiagen). The purity of the protein kinases was examined by SDS-PAGE/coomassie staining. The identity of the protein kinases was checked by mass spectroscopy. Assays were made under license from Chemicon International Inc. for JAK2. The reaction cocktails were incubated at 30° C. for 80 minutes. The reaction was stopped with 50 μl of 2% (v/v) H3PO4, plates were aspirated and washed two times with 200 μl 0.9% (w/v) NaCl. All assays were performed with a BeckmanCoulter Biomek 2000/SL robotic system. Incorporation of 33Pi (counting of "cpm") was determined with a microplate scintillation counter (Microbeta, Wallac).
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 433.7, ALogP 6.28, HBA 4, HBD 1, PSA 56.73, QED 0.41
Compound (SMILES): Nc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1ccccc1
InChIKey: WSWVKBVVBIPYKT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 330.37, ALogP 4.32, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): Nc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1ccc(Cl)cc1
InChIKey: QJVWSZUUCBXFHW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 364.81, ALogP 4.98, HBA 4, HBD 1, PSA 56.73, QED 0.56
Compound (SMILES): COc1ccc(-n2nc(-c3ccncc3)c(-c3ccc(F)cc3)c2N)cc1
InChIKey: IWHNLQIOFUKXPQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 360.39, ALogP 4.33, HBA 5, HBD 1, PSA 65.96, QED 0.59
Compound (SMILES): Nc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIKey: GFOXDPBTRIMUAH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 375.36, ALogP 4.23, HBA 6, HBD 1, PSA 99.87, QED 0.42
Compound (SMILES): Cc1ccc(-n2nc(-c3ccncc3)c(-c3ccc(F)cc3)c2N)cc1
InChIKey: AQJQNSDTWMNXDA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 344.39, ALogP 4.63, HBA 4, HBD 1, PSA 56.73, QED 0.59
Compound (SMILES): N#Cc1ccc(-n2nc(-c3ccncc3)c(-c3ccc(F)cc3)c2N)cc1
InChIKey: ANRRTHFTTBOMDY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 355.38, ALogP 4.19, HBA 5, HBD 1, PSA 80.52, QED 0.6
Compound (SMILES): Nc1c(-c2ccc(F)cc2)c(-c2ccncc2)nn1-c1ccc(C(F)(F)F)cc1
InChIKey: BKQBEQKYPKFBES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 using poly(Glu,Tyr) as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 398.36, ALogP 5.34, HBA 4, HBD 1, PSA 56.73, QED 0.47
Compound (SMILES): NC(=O)c1c(-c2ccncc2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1N
InChIKey: PBRSWXXASPFCPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant using MEK1-KM as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.64, ALogP 3.58, HBA 5, HBD 2, PSA 99.82, QED 0.72
Compound (SMILES): CCOC(=O)c1c(-c2ccncc2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1N
InChIKey: YHLVWRHHYTYZJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant using MEK1-KM as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.68, ALogP 4.65, HBA 6, HBD 1, PSA 83.03, QED 0.63
Compound (SMILES): NC(=O)c1c(-c2ccncc2)nn(-c2ccccc2)c1N
InChIKey: PJVOJOAOUWJXHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant using MEK1-KM as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 279.3, ALogP 1.62, HBA 5, HBD 2, PSA 99.82, QED 0.76
Compound (SMILES): Nc1c(C(=O)O)c(-c2ccncc2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIKey: ZZRPBQTWUXGZKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant using MEK1-KM as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.62, ALogP 4.17, HBA 5, HBD 2, PSA 94.03, QED 0.71
Compound (SMILES): Nc1cc(-c2ccncc2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIKey: VCCMPDALPAMAII-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant using MEK1-KM as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.61, ALogP 4.48, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): Fc1ccc(-c2cn(-c3c(Cl)cc(Cl)cc3Cl)nc2-c2ccncc2)cc1
InChIKey: VUISWODXQKDVMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant using MEK1-KM as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.69, ALogP 6.7, HBA 3, HBD 0, PSA 30.71, QED 0.37
Compound (SMILES): Fc1ccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccncc2)cc1
InChIKey: DMIGACMAOGRELI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant using MEK1-KM as substrate assessed as [33P-gamma]-ATP incorporation after 60 mins by microplate scintillation counting
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 383.35, ALogP 5.76, HBA 3, HBD 0, PSA 30.71, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: UBOYPBCRADXXHA-DHZHZOJOSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 280.32, ALogP 3.31, HBA 3, HBD 0, PSA 38.83, QED 0.48
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: KWHVJRMEOWQGSP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 268.31, ALogP 2.84, HBA 3, HBD 0, PSA 38.83, QED 0.62
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: WOMUSAXWFPILBI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.34, ALogP 3.23, HBA 3, HBD 0, PSA 38.83, QED 0.6
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: VYMCTNRLTPNOHK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.37, ALogP 3.62, HBA 3, HBD 0, PSA 38.83, QED 0.58
Compound (SMILES): O=C(CCCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: XTQASXYZQDOBOJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 310.39, ALogP 4.01, HBA 3, HBD 0, PSA 38.83, QED 0.42
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: ZFBCBALKAKGXMN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 324.42, ALogP 4.4, HBA 3, HBD 0, PSA 38.83, QED 0.39
Compound (SMILES): O=C(CCCCCCc1ccc(-c2ccccc2)cc1)OCC1CO1
InChIKey: YSTXMJDWJDLVHP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.45, ALogP 4.79, HBA 3, HBD 0, PSA 38.83, QED 0.36
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: PSSVYUFBGFKVFA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 4.01, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: WNYUUWQXEKRSCF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 324.42, ALogP 4.4, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: REIJDBDNPZUXPR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 338.45, ALogP 4.79, HBA 3, HBD 0, PSA 35.53, QED 0.68
Compound (SMILES): O=C(CCCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: PISSMKOPZHXRDK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.47, ALogP 5.18, HBA 3, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: UTZKLMVZTMLDLN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.5, ALogP 5.57, HBA 3, HBD 0, PSA 35.53, QED 0.43
Compound (SMILES): O=C(CCCCCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: AOCGELVRLFXADV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.53, ALogP 5.96, HBA 3, HBD 0, PSA 35.53, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: CJGKKUAIDKSDNO-SDNWHVSQSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.4, ALogP 4.48, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): O=C(C/C=C/c1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: CBSORJVNCVUBFL-VOTSOKGWSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.43, ALogP 4.87, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): O=C(/C=C/Cc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIKey: MPENBQWUCYQYMM-IZZDOVSWSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.43, ALogP 4.56, HBA 3, HBD 0, PSA 35.53, QED 0.57
Compound (SMILES): O=C(Cc1ccc(Cc2ccccc2)cc1)OCC1CO1
InChIKey: AADKPDGTJHDJAJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 282.34, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.6
Compound (SMILES): O=C(CCc1ccc(Cc2ccccc2)cc1)OCC1CO1
InChIKey: ASZRLADWUPGGIS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 296.37, ALogP 3.15, HBA 3, HBD 0, PSA 38.83, QED 0.58
Compound (SMILES): O=C(CCCc1ccc(Cc2ccccc2)cc1)OCC1CO1
InChIKey: NUXPZPAJHNMQHK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 310.39, ALogP 3.54, HBA 3, HBD 0, PSA 38.83, QED 0.55
Compound (SMILES): COc1ccc([C@H]2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)cc1O
InChIKey: HXSRAKGAZOSYEH-WFQOKMFZSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE assessed as butyrylthiocholine iodide hydrolysis after 10 mins preincubation by spectrophotometry
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.52, ALogP 4.72, HBA 7, HBD 4, PSA 116.45, QED 0.45
Compound (SMILES): COc1c(O)cc(C2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)cc1O
InChIKey: IZMSMYAPBBZFQP-IMTZNOAFSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE assessed as butyrylthiocholine iodide hydrolysis after 10 mins preincubation by spectrophotometry
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 470.52, ALogP 4.43, HBA 8, HBD 5, PSA 136.68, QED 0.37
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc1O
InChIKey: FVUVHWPNLPHERN-SICWBLJQSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE assessed as butyrylthiocholine iodide hydrolysis after 10 mins preincubation by spectrophotometry
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 438.52, ALogP 5.75, HBA 6, HBD 3, PSA 96.22, QED 0.48
Compound (SMILES): COc1c(O)cc(C2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc1O
InChIKey: GMGRYHOHJJROMP-OVCLIPMQSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE assessed as butyrylthiocholine iodide hydrolysis after 10 mins preincubation by spectrophotometry
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 454.52, ALogP 5.46, HBA 7, HBD 4, PSA 116.45, QED 0.41
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: TZYSLHTWOJFPSJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Mus musculus
UniProt: P51680
Assay: Antagonist activity at mouse CCR4
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 384.66, ALogP 2.76, HBA 6, HBD 1, PSA 81.18, QED 0.88
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: VNYIESSUMLDRIN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to PGD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.46, ALogP 3.71, HBA 4, HBD 1, PSA 79.2, QED 0.67
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(F)cc2)c2ccccc21
InChIKey: AUMFSVOAGVFNOW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to PGD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.45, ALogP 3.85, HBA 4, HBD 1, PSA 79.2, QED 0.64
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(F)c(F)c2)c2ccccc21
InChIKey: MFNUBLQNLANPCY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to PGD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.44, ALogP 3.98, HBA 4, HBD 1, PSA 79.2, QED 0.62
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIKey: WWTUPLYVAGCTLH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to PGD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.91, ALogP 4.36, HBA 4, HBD 1, PSA 79.2, QED 0.61
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2cccc(Cl)c2)c2ccccc21
InChIKey: NXCDZFUIBFSZSA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to PGD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.91, ALogP 4.36, HBA 4, HBD 1, PSA 79.2, QED 0.61
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21
InChIKey: VXEXWVJANXORJO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to PGD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.35, ALogP 5.01, HBA 4, HBD 1, PSA 79.2, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(C)cc2)c2ccccc21
InChIKey: XWNQVEPCBCVYHV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to PGD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.49, ALogP 4.01, HBA 4, HBD 1, PSA 79.2, QED 0.64
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: ASOJAQMDOPVKDT-LVVOHLSDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human sst2 by in vitro receptor autoradiography assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 837.03, ALogP 2.66, HBA 8, HBD 6, PSA 210.27, QED 0.12
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RLJBXZMGMNTLBQ-GOSPLTSISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human sst3 by in vitro receptor autoradiography assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 823.01, ALogP 2.31, HBA 8, HBD 7, PSA 219.06, QED 0.11
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: JOCSFFZMFPMZFX-GERVPSNRSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human sst3 by in vitro receptor autoradiography assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 823.01, ALogP 2.31, HBA 8, HBD 7, PSA 219.06, QED 0.11
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PYIFQVKTNXNUCZ-GERVPSNRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human sst2 by in vitro receptor autoradiography assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 823.01, ALogP 2.31, HBA 8, HBD 7, PSA 219.06, QED 0.11
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HIPRHTXZCPIYPG-UNNGUJMWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human sst2 by in vitro receptor autoradiography assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 837.03, ALogP 2.66, HBA 8, HBD 6, PSA 210.27, QED 0.12
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: XGEQBDZLGVZTTP-ZFNCLPAISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human sst2 by in vitro receptor autoradiography assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 837.03, ALogP 2.66, HBA 8, HBD 6, PSA 210.27, QED 0.12
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: SJIMFBGRZWUIGY-BGXLBEBNSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human sst2 by in vitro receptor autoradiography assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 851.06, ALogP 3, HBA 8, HBD 5, PSA 201.48, QED 0.14
Compound (SMILES): O=C(OCC1CO1)c1ccc(CCc2ccccc2)cc1
InChIKey: NYDUBUPLYJUACQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.34, ALogP 3.03, HBA 3, HBD 0, PSA 38.83, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Cc2ccccc2)cc1)OCC1CCCCO1
InChIKey: HRCRFYJRHXTUJG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 324.42, ALogP 3.93, HBA 3, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): O=C(CCc1ccc(Cc2ccccc2)cc1)OCC1CCCCO1
InChIKey: AZCQQNAUGLPHGR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 338.45, ALogP 4.32, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): O=C(CCCc1ccc(Cc2ccccc2)cc1)OCC1CCCCO1
InChIKey: APPKTFBJYNMGKU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.47, ALogP 4.71, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OC[C@H]1CO1
InChIKey: ZFBCBALKAKGXMN-HXUWFJFHSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 324.42, ALogP 4.4, HBA 3, HBD 0, PSA 38.83, QED 0.39
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OC[C@@H]1CO1
InChIKey: ZFBCBALKAKGXMN-FQEVSTJZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.42, ALogP 4.4, HBA 3, HBD 0, PSA 38.83, QED 0.39
Compound (SMILES): O=C(Cc1ccc(Cc2ccccc2)cc1)OC[C@H]1CO1
InChIKey: AADKPDGTJHDJAJ-QGZVFWFLSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 282.34, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Cc2ccccc2)cc1)OC[C@@H]1CO1
InChIKey: AADKPDGTJHDJAJ-KRWDZBQOSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 282.34, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.6
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OC(CO)CO
InChIKey: ZDLSZSPJHZXEHK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 342.44, ALogP 3.35, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): O=C(Cc1ccc(Cc2ccccc2)cc1)OC(CO)CO
InChIKey: IWKDZKAHQXMICO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 300.35, ALogP 1.72, HBA 4, HBD 2, PSA 66.76, QED 0.76
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl
InChIKey: DRDXGPAVJFGPAM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE-induced Abeta1-40 aggregation by thioflavin T fluorescence method
Measurement: IC50 = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 593.26, ALogP 10.18, HBA 4, HBD 2, PSA 49.84, QED 0.13
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl
InChIKey: IGLAFIPRFSVYKQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 using M-2420 as substrate preincubated for 1 hr prior substrate addition measured after 15 mins by spectrofluorimetry
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 627.7, ALogP 10.83, HBA 4, HBD 2, PSA 49.84, QED 0.13
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2.Cl
InChIKey: PIFZZHUTNUAVBT-DHXVBOOMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): COc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1
InChIKey: HLXSCTYHLQHQDJ-UHFFFAOYSA-N
Target: ETS translocation variant 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P50549
Assay: Binding affinity to ETV1 by surface plasmon resonance
Measurement: Kd = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 366.2, ALogP 3.41, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): N[C@H]1CN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)C[C@@H]1c1cc(F)ccc1F
InChIKey: QJQHBMMHTBWFLJ-NOZRDPDXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 474.51, ALogP 4.02, HBA 6, HBD 1, PSA 73.38, QED 0.46
Compound (SMILES): N[C@H]1CN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: IXRYCRCZOSRBDA-BWKNWUBXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 492.5, ALogP 4.16, HBA 6, HBD 1, PSA 73.38, QED 0.41
Compound (SMILES): N[C@H]1CN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: OFKFNGSBLPQTPU-RLWLMLJZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.53, ALogP 4.55, HBA 6, HBD 1, PSA 73.38, QED 0.39