lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc2c(C(C(=O)NS(=O)(=O)c3ccc(C)cc3OC)c3ccc4c(c3)OCO4)cn(C)c2c1
InChIKey: WUYGPPAFDHJCRQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETB receptor expressed in CHO cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 564.62, ALogP 4.04, HBA 9, HBD 1, PSA 122.16, QED 0.32
Compound (SMILES): COC1=NC(C)(Cl)CC=C1NC1=NCCN1
InChIKey: AQMRXKMJHQAHSM-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 242.71, ALogP 0.82, HBA 5, HBD 2, PSA 58.01, QED 0.53
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-IRXDYDNUSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha1D adrenoreceptor in Rattus norvegicus (rat) spleen
Measurement: Kd = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(Br)o4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC.Cl
InChIKey: FRGDMYZRAPGDCP-MOGJOVFKSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Competitive antagonist activity at alpha1D adrenergic receptor in Rattus norvegicus (rat) aorta assessed as inhibition of (-)-noradrenaline-induced contraction
Measurement: Kd = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 516.4, ALogP 3.86, HBA 8, HBD 1, PSA 106.95, QED 0.56
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(C)o4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC.Cl
InChIKey: LHQZAGFDSDUQIS-APTPAJQOSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Competitive antagonist activity at alpha1D adrenergic receptor in Rattus norvegicus (rat) aorta assessed as inhibition of (-)-noradrenaline-induced contraction
Measurement: Kd = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 451.53, ALogP 3.4, HBA 8, HBD 1, PSA 106.95, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)[C@H]3CCCC[C@@H]32)o1.Cl
InChIKey: JYZGMCKAPNYCEI-QJHJCNPRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Competitive antagonist activity at alpha1D adrenergic receptor in Rattus norvegicus (rat) aorta assessed as inhibition of (-)-noradrenaline-induced contraction
Measurement: Kd = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 467.53, ALogP 3.1, HBA 9, HBD 1, PSA 116.18, QED 0.6
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(C(C)=O)o4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC.Cl
InChIKey: OPWUDKHNJTZQCL-APTPAJQOSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Competitive antagonist activity at alpha1D adrenergic receptor in Rattus norvegicus (rat) aorta assessed as inhibition of (-)-noradrenaline-induced contraction
Measurement: Kd = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 479.54, ALogP 3.3, HBA 9, HBD 1, PSA 124.02, QED 0.55
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-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
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-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
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-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
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-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
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-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 389.33, ALogP 2.86, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(C)N=C(SCC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)NC1c1ccccc1
InChIKey: VGTPYWFPZMWGMC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Homo sapiens (human) dihydrofolate reductase using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 473.94, ALogP 4.7, HBA 8, HBD 1, PSA 110.9, QED 0.27
Compound (SMILES): CCOC(=O)CSC1=NC(c2ccccc2)C(C(=O)OCC)=C(C)N1
InChIKey: CSFLTOKYCLUEIU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Homo sapiens (human) dihydrofolate reductase using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 362.45, ALogP 2.82, HBA 7, HBD 1, PSA 76.99, QED 0.78
Compound (SMILES): CCOC(=O)CSC1=NC(c2ccccc2OC)C(C(=O)OCC)=C(C)N1
InChIKey: USNYWZWUDLMIJZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Homo sapiens (human) dihydrofolate reductase using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 392.48, ALogP 2.83, HBA 8, HBD 1, PSA 86.22, QED 0.71
Compound (SMILES): CCOC(=O)C1=C(C)NC(S/C(=C\c2ccc(OC)cc2)C(=O)OCC)=NC1c1ccccc1
InChIKey: KZCLZTHWXHXZDO-PGMHBOJBSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Homo sapiens (human) dihydrofolate reductase using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 480.59, ALogP 4.87, HBA 8, HBD 1, PSA 86.22, QED 0.43
Compound (SMILES): CC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1
InChIKey: CSAFSEHLAPBWRR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Homo sapiens (human) dihydrofolate reductase using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 262.33, ALogP 1.77, HBA 3, HBD 3, PSA 61.36, QED 0.71
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1OC
InChIKey: JARBZPDXVYXTSA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Homo sapiens (human) dihydrofolate reductase using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 306.39, ALogP 2.05, HBA 4, HBD 2, PSA 59.59, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)NC1/C=C\c1ccccc1
InChIKey: AMECLYLJNKGTGH-KTKRTIGZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Homo sapiens (human) dihydrofolate reductase using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 302.4, ALogP 2.38, HBA 3, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): O=C1CC(c2ccccc2)Cc2[nH]c(=O)c(C(=O)c3ccccc3)cc21
InChIKey: WXATTZGHVLANOY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Bos taurus (bovine) cortical membrane
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 343.38, ALogP 3.52, HBA 3, HBD 1, PSA 67, QED 0.74
Compound (SMILES): O=C1CC(c2ccccc2)Cc2[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc21
InChIKey: MJAGRLIEJNEITD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from Homo sapiens (human) adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 379.44, ALogP 3.12, HBA 4, HBD 1, PSA 84.07, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)c1cc2c([nH]c1=O)CC(c1ccccc1)CC2=O
InChIKey: UAWCCUPYYLZMFD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from Homo sapiens (human) adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.39, ALogP 3.52, HBA 3, HBD 1, PSA 67, QED 0.86
Compound (SMILES): NCCC[C@H](NN)C(=O)O
InChIKey: RAVCUGHWPXUAHL-BYPYZUCNSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Binding affinity to ODC (unknown origin)
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 147.18, ALogP -1.36, HBA 4, HBD 4, PSA 101.37, QED 0.28
Compound (SMILES): NCCC[C@@](N)(CF)C(=O)O
InChIKey: PYSFCFGTQFSVRE-ZCFIWIBFSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Binding affinity to ODC (unknown origin)
Measurement: Kd = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 164.18, ALogP -0.52, HBA 3, HBD 3, PSA 89.34, QED 0.51
Compound (SMILES): CCCCc1nc2ccc(C)c(C(=O)OCC)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: NDOIRUSWPIIYPL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 494.6, ALogP 5.76, HBA 7, HBD 1, PSA 98.58, QED 0.26
Compound (SMILES): Cc1c(/N=C/c2ccco2)c(=O)n(-c2ccccc2)n1C
InChIKey: ORVCQTSBQQLBLZ-GZTJUZNOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 281.31, ALogP 2.83, HBA 5, HBD 0, PSA 52.43, QED 0.69
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-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 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-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
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-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
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-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
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-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
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-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
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-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 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-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
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-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 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): S=C=Nc1cc2c(cn1)[nH]c1ccccc12
InChIKey: NEOUOHDNZDRDNJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 225.28, ALogP 3.45, HBA 3, HBD 1, PSA 41.04, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)c1cc(Cl)ccc1O
InChIKey: BKAQLPYRQWWKRT-GORDUTHDSA-N
Target: Tubulin alpha 4a (SINGLE PROTEIN), Ovis aries
UniProt: C5ISA2
Assay: Inhibition of Ovis aries (sheep) brain tubulin polymerization assessed as microtubule assembly after 15 min by measuring turbidity based spectroscopic analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.59, ALogP 5.25, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1cc(Cl)ccc1O
InChIKey: ZIQVOGGFHZSARK-GQCTYLIASA-N
Target: Tubulin alpha 4a (SINGLE PROTEIN), Ovis aries
UniProt: C5ISA2
Assay: Inhibition of Ovis aries (sheep) brain tubulin polymerization assessed as microtubule assembly after 30 min by CD spectra analysis
Measurement: IC50 = 19590 nM (pChEMBL 4.710000038146973)
Descriptors: MW 293.15, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1cc(Cl)ccc1O
InChIKey: TTWITESQDJUURJ-XVNBXDOJSA-N
Target: Tubulin alpha 4a (SINGLE PROTEIN), Ovis aries
UniProt: C5ISA2
Assay: Inhibition of Ovis aries (sheep) brain tubulin polymerization assessed as microtubule assembly after 15 min by measuring turbidity based spectroscopic analysis
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 293.15, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): COc1ccc2cc(C(C)C(=O)Oc3ccc(C)cc3OC)ccc2c1
InChIKey: DIZKXVFITHORMP-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of Glycine max (soybean) lipoxygenase assessed as formation of 13-hydroperoxylinoleic acid using sodium linoleate as substrate after 7 min
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 350.41, ALogP 4.87, HBA 4, HBD 0, PSA 44.76, QED 0.49
Compound (SMILES): COc1ccc2cc(C(C)C(=O)OCCCc3cccnc3)ccc2c1
InChIKey: DGOORVVJRNIWKG-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of Glycine max (soybean) lipoxygenase assessed as formation of 13-hydroperoxylinoleic acid using sodium linoleate as substrate after 7 min
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.43, ALogP 4.52, HBA 4, HBD 0, PSA 48.42, QED 0.46
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N2CCCC2C(=O)OCCCc2ccccc2)cc1
InChIKey: ROMCHEBCESHYSR-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of Glycine max (soybean) lipoxygenase assessed as formation of 13-hydroperoxylinoleic acid using sodium linoleate as substrate after 7 min
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 421.58, ALogP 5.16, HBA 3, HBD 0, PSA 46.61, QED 0.42
Compound (SMILES): COc1cc(C)ccc1OC(=O)C(C)c1ccc(CC(C)C)cc1
InChIKey: YKMMXXXNUBVDJY-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of Glycine max (soybean) lipoxygenase assessed as formation of 13-hydroperoxylinoleic acid using sodium linoleate as substrate after 7 min
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 326.44, ALogP 4.91, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCCCc2cccnc2)cc1
InChIKey: WMMFROBWCNGSLE-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of Glycine max (soybean) lipoxygenase assessed as formation of 13-hydroperoxylinoleic acid using sodium linoleate as substrate after 7 min
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 325.45, ALogP 4.56, HBA 3, HBD 0, PSA 39.19, QED 0.53
Compound (SMILES): C[N+](C)(C)C[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.[I-]
InChIKey: QQVODEDJDRXHCO-MKSBGGEFSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at Cavia porcellus (guinea pig) ileum M3 receptor after 30 min
Measurement: Kd = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 312.43, ALogP 3.27, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: YMWRFBLVGVAEEC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 418.9, ALogP 4.04, HBA 7, HBD 1, PSA 77.52, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: XOBPKDDUMWVPPS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 446.96, ALogP 4.82, HBA 7, HBD 1, PSA 77.52, QED 0.64
Compound (SMILES): CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: OREUFUZTSYPHMZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 475.01, ALogP 5.6, HBA 7, HBD 1, PSA 77.52, QED 0.5
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2csc(-c3ccc(Cl)cc3)n2)C(C(=O)OC(C)C)=C(C)N1
InChIKey: ZITJCQKDINNFFM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 475.01, ALogP 5.6, HBA 7, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): CC1=C(C(=O)OCC(C)C)C(c2csc(-c3ccc(Cl)cc3)n2)C(C(=O)OCC(C)C)=C(C)N1
InChIKey: PREDHHJIZZKHQL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 503.06, ALogP 6.1, HBA 7, HBD 1, PSA 77.52, QED 0.44
Compound (SMILES): CC1=C(C(=O)OC(C)(C)C)C(c2csc(-c3ccc(Cl)cc3)n2)C(C(=O)OC(C)(C)C)=C(C)N1
InChIKey: IEWSPYHENGYONE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 503.06, ALogP 6.38, HBA 7, HBD 1, PSA 77.52, QED 0.49
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2csc(-c3ccc(Cl)cc3)n2)C(C(=O)OC2CCCC2)=C(C)N1
InChIKey: WGLQLLFJVVSXRJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 527.09, ALogP 6.67, HBA 7, HBD 1, PSA 77.52, QED 0.42
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2csc(-c3ccc(Cl)cc3)n2)C(C(=O)OC2CCCCC2)=C(C)N1
InChIKey: MTWXRMBEHHMGEH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 555.14, ALogP 7.45, HBA 7, HBD 1, PSA 77.52, QED 0.37
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2csc(-c3ccc(Cl)cc3)n2)C(C(=O)OCc2ccccc2)=C(C)N1
InChIKey: PBIDYGIEBOUNPL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 571.1, ALogP 7.19, HBA 7, HBD 1, PSA 77.52, QED 0.23
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: DJCJNWKEZCIACY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 432.93, ALogP 4.43, HBA 7, HBD 1, PSA 77.52, QED 0.7
Compound (SMILES): CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: SITHCODSMDKIPW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 446.96, ALogP 4.82, HBA 7, HBD 1, PSA 77.52, QED 0.64
Compound (SMILES): CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: MYKPBNPYMWQGOX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 460.98, ALogP 5.21, HBA 7, HBD 1, PSA 77.52, QED 0.57
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: DQWWUYVMXBHPSF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 446.96, ALogP 4.82, HBA 7, HBD 1, PSA 77.52, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: QQALTSQSFBMDGY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 460.98, ALogP 5.21, HBA 7, HBD 1, PSA 77.52, QED 0.6
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: KQPKKPDXBHXFLO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 460.98, ALogP 5.07, HBA 7, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: FKTHIJLLSLINHA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 475.01, ALogP 5.46, HBA 7, HBD 1, PSA 77.52, QED 0.54
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: BUNKNZMPINHMAF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 460.98, ALogP 5.21, HBA 7, HBD 1, PSA 77.52, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: LNBWZVJRWPKOSN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 475.01, ALogP 5.6, HBA 7, HBD 1, PSA 77.52, QED 0.57
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCC2)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: HDHXSXWCXYDHCB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 472.99, ALogP 5.36, HBA 7, HBD 1, PSA 77.52, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCC2)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: YNMNGBPFRGEJKR-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 487.02, ALogP 5.75, HBA 7, HBD 1, PSA 77.52, QED 0.52
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCCC2)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: FXSSBKJHEAWCGM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 71900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 487.02, ALogP 5.75, HBA 7, HBD 1, PSA 77.52, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCCC2)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: GWKPERXLJDEEOA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 501.05, ALogP 6.14, HBA 7, HBD 1, PSA 77.52, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: VPLZIGFPJFMPGG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 64900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 495, ALogP 5.61, HBA 7, HBD 1, PSA 77.52, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: ISESNDVJGSZBMV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 509.03, ALogP 6, HBA 7, HBD 1, PSA 77.52, QED 0.39
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccccc2)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: QNZKNIJWECXBRC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 509.03, ALogP 5.66, HBA 7, HBD 1, PSA 77.52, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccccc2)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: JPZKNUWZGKQQAI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 523.05, ALogP 6.05, HBA 7, HBD 1, PSA 77.52, QED 0.36
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)c2ccccc2)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: FGPKQOPCKYZOLA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 509.03, ALogP 6.18, HBA 7, HBD 1, PSA 77.52, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)c2ccccc2)C1c1csc(-c2ccc(Cl)cc2)n1
InChIKey: HNPZREOJTXIGRO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Calcium channel in Cavia porcellus (guinea pig) ileal smooth muscle assessed as inhibition of 40 mM KCl-induced contraction compound pretreated for 15 min before KCl treatment
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 523.05, ALogP 6.57, HBA 7, HBD 1, PSA 77.52, QED 0.35
Compound (SMILES): O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(Cl)c1
InChIKey: NZABYUMWKMPSBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type Human immunodeficiency virus 1 reverse transcriptase after 30 min by fluorescence microplate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.18, ALogP 3.45, HBA 4, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: NPXCVIODFSNHMU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type Human immunodeficiency virus 1 reverse transcriptase after 30 min by fluorescence microplate reader analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 374.74, ALogP 2.7, HBA 6, HBD 0, PSA 106.82, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1cc(Cl)ccc1O
InChIKey: DJWIIZNUTCDRGV-FNORWQNLSA-N
Target: Tubulin alpha 4a (SINGLE PROTEIN), Ovis aries
UniProt: C5ISA2
Assay: Inhibition of Ovis aries (sheep) brain tubulin polymerization assessed as microtubule assembly after 15 min by measuring turbidity based spectroscopic analysis
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 293.15, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): COc1cc(C)ccc1OC(=O)C1CCCN1C(=O)C(C)c1cccc(C(=O)c2ccccc2)c1
InChIKey: SIBWBLBVXFIQIE-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of Glycine max (soybean) lipoxygenase assessed as formation of 13-hydroperoxylinoleic acid using sodium linoleate as substrate after 7 min
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 471.55, ALogP 4.93, HBA 5, HBD 0, PSA 72.91, QED 0.28
Compound (SMILES): COc1ccc2cc(C(C)C(=O)N3CCCC3C(=O)OCCCc3cccnc3)ccc2c1
InChIKey: SIFGGZSMLIDCCD-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of Glycine max (soybean) lipoxygenase assessed as formation of 13-hydroperoxylinoleic acid using sodium linoleate as substrate after 7 min
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 446.55, ALogP 4.51, HBA 5, HBD 0, PSA 68.73, QED 0.38
Compound (SMILES): CC(CO)(CO)Nc1nc2ccccc2[nH]1
InChIKey: DXHFYBQVWQJWAA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of H1 receptor in Cavia porcellus Hartley (guinea pig) ileum assessed as inhibition of histamine-induced spasms incubated 2 min prior histamine-challenge
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 221.26, ALogP 0.72, HBA 4, HBD 4, PSA 81.17, QED 0.61
Compound (SMILES): CC(C)(CO)NC=C1C(=O)NC(=O)NC1=O
InChIKey: IRKXPLZJBKISKD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of H1 receptor in Cavia porcellus Hartley (guinea pig) ileum assessed as inhibition of histamine-induced spasms incubated 2 min prior histamine-challenge
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 227.22, ALogP -1.4, HBA 5, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): O=C1NC(=O)C(=CN2CCOCC2)C(=O)N1
InChIKey: RLULKMKEGYFYFB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of H1 receptor in Cavia porcellus Hartley (guinea pig) ileum assessed as inhibition of histamine-induced spasms incubated 2 min prior histamine-challenge
Measurement: IC50 = 86800 nM (pChEMBL 4.059999942779541)
Descriptors: MW 225.2, ALogP -1.43, HBA 5, HBD 2, PSA 87.74, QED 0.42
Compound (SMILES): CC(CO)(CO)NCCCN1C(=O)c2ccccc2C1=O
InChIKey: AMZNSMGWEXFPJE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of H1 receptor in Cavia porcellus Hartley (guinea pig) ileum assessed as inhibition of histamine-induced spasms incubated 2 min prior histamine-challenge
Measurement: IC50 = 80160 nM (pChEMBL 4.099999904632568)
Descriptors: MW 292.33, ALogP 0.01, HBA 5, HBD 3, PSA 89.87, QED 0.49
Compound (SMILES): Cc1c(CCc2ccccc2)oc2cccc(OCCNCc3cccnc3)c12
InChIKey: GJTKXQTXKQPKSY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.5, ALogP 5.09, HBA 4, HBD 1, PSA 47.29, QED 0.41
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)oc2cccc(OCCNCc3cccnc3)c12
InChIKey: WGWGMWGBTUVYLE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 401.47, ALogP 4.56, HBA 5, HBD 2, PSA 76.39, QED 0.42
Compound (SMILES): Cc1c(CSc2ccccc2)oc2cccc(OCCNCc3cccnc3)c12
InChIKey: PYSJKGKPJBUYQS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 404.54, ALogP 5.6, HBA 5, HBD 1, PSA 47.29, QED 0.29
Compound (SMILES): CCOC(=O)c1oc2cccc(OCCNCc3cccnc3)c2c1C1CC1
InChIKey: MKDPXPFXOQKDMP-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 380.44, ALogP 4.05, HBA 6, HBD 1, PSA 73.59, QED 0.45
Compound (SMILES): CCOC(=O)c1oc2cccc(OCCNCc3ccccc3)c2c1C
InChIKey: GZZFXOFYLRMFLQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 353.42, ALogP 4.09, HBA 5, HBD 1, PSA 60.7, QED 0.49
Compound (SMILES): CCOC(=O)c1oc2cccc(OCCNCc3cccnc3)c2c1C
InChIKey: PSFVQECUPXWTRX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 354.41, ALogP 3.48, HBA 6, HBD 1, PSA 73.59, QED 0.49
Compound (SMILES): CCOC(=O)c1oc2cccc(OCCNCc3cccnc3)c2c1CC
InChIKey: SFGJYIZKZREWHW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.43, ALogP 3.74, HBA 6, HBD 1, PSA 73.59, QED 0.46
Compound (SMILES): CCOC(=O)c1oc2cccc(OCCNCc3cccnc3)c2c1C(C)C
InChIKey: YMBGRJKDDSBICR-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 382.46, ALogP 4.3, HBA 6, HBD 1, PSA 73.59, QED 0.44
Compound (SMILES): CCOC(=O)c1cc2c(OCCNCc3cccnc3)cccc2o1
InChIKey: AXZHOSMQXDTKHI-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 340.38, ALogP 3.17, HBA 6, HBD 1, PSA 73.59, QED 0.5
Compound (SMILES): CC(=O)c1nccn1-c1oc2cccc(OCCNCc3cccnc3)c2c1C
InChIKey: POBXCADMAVDRRC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 390.44, ALogP 3.69, HBA 7, HBD 1, PSA 82.18, QED 0.36
Compound (SMILES): COCc1ccc2oc(-c3oc4cccc(OCCNCc5cccnc5)c4c3C)cc2c1
InChIKey: YKLANSZIVSOQJC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.52, ALogP 5.86, HBA 6, HBD 1, PSA 69.66, QED 0.29
Compound (SMILES): Cc1c(COc2ccccc2C#N)oc2cccc(OCCNCc3cccnc3)c12
InChIKey: OADFGQHYAVVBKT-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 413.48, ALogP 4.76, HBA 6, HBD 1, PSA 80.31, QED 0.4
Compound (SMILES): Cc1c(COc2ccccc2)oc2cccc(OCCNCc3cccnc3)c12
InChIKey: VFVCQCZZZCJETE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 388.47, ALogP 4.88, HBA 5, HBD 1, PSA 56.52, QED 0.41
Compound (SMILES): Cc1c(COc2cccc(F)c2)oc2cccc(OCCNCc3cccnc3)c12
InChIKey: XGKNZESNESNCFN-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.46, ALogP 5.02, HBA 5, HBD 1, PSA 56.52, QED 0.4
Compound (SMILES): Cc1c(COc2cccc(F)c2F)oc2cccc(OCCNCc3cccnc3)c12
InChIKey: XZUFKTOBIKKVGZ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 424.45, ALogP 5.16, HBA 5, HBD 1, PSA 56.52, QED 0.38
Compound (SMILES): Cc1c(COc2ccccc2F)oc2cccc(OCCNCc3cccnc3)c12
InChIKey: MKKSDZOTYLXWQT-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 406.46, ALogP 5.02, HBA 5, HBD 1, PSA 56.52, QED 0.4
Compound (SMILES): Cc1c(COc2ccc(F)c(F)c2F)oc2cccc(OCCNCc3cccnc3)c12
InChIKey: PBLLWPFMZCQQRT-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 442.44, ALogP 5.3, HBA 5, HBD 1, PSA 56.52, QED 0.28