lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIKey: XDNLRNKGIKYYQK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 443.98, ALogP 3.59, HBA 6, HBD 0, PSA 83.76, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)CC2CCN(S(=O)(=O)Cc3ccccc3)C2)s1
InChIKey: LLZSMVQVUUBYPA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 520.08, ALogP 5.16, HBA 6, HBD 0, PSA 83.76, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)CC2CCN(S(=O)(=O)c3cccc4ccccc34)C2)s1
InChIKey: POWWGDXZERDDKC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 556.11, ALogP 6.18, HBA 6, HBD 0, PSA 83.76, QED 0.18
Compound (SMILES): C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIKey: GBJKHDVRXAVITG-UNPOXIGHSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to rabbit hind leg muscle SERCA1a by pyruvate kinase and lactate dehydrogenase coupled assay
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 472.71, ALogP 5.84, HBA 4, HBD 2, PSA 70.06, QED 0.4
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3c(Cl)nccc23)C1)N1CCN(c2ccncc2)CC1
InChIKey: YKOABICJHYALBV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 471.97, ALogP 2.25, HBA 6, HBD 0, PSA 86.71, QED 0.54
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnc(Cl)cc23)C1)N1CCN(c2ccncc2)CC1
InChIKey: WNRDKOXXIKTWSH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 471.97, ALogP 2.25, HBA 6, HBD 0, PSA 86.71, QED 0.54
Compound (SMILES): Cc1cc2c(S(=O)(=O)N3CC(C(=O)N4CCN(c5ccncc5)CC4)C3)cccc2cn1
InChIKey: XNGLKGBGCMNAOZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 451.55, ALogP 1.91, HBA 6, HBD 0, PSA 86.71, QED 0.6
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3c(Cl)nc(Cl)cc23)C1)N1CCN(c2ccncc2)CC1
InChIKey: VYIOYESYDYWRRR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 506.42, ALogP 2.91, HBA 6, HBD 0, PSA 86.71, QED 0.51
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccncn2)CC1
InChIKey: SENACPRMGTWPOB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 438.51, ALogP 0.99, HBA 7, HBD 0, PSA 99.6, QED 0.6
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccnc(Cl)c2)CC1
InChIKey: TZROSTOPAYYONU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 471.97, ALogP 2.25, HBA 6, HBD 0, PSA 86.71, QED 0.54
Compound (SMILES): Cc1cc(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc5cnccc45)C3)CC2)cc(C)n1
InChIKey: QMELLIPFZDVVRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 465.58, ALogP 2.22, HBA 6, HBD 0, PSA 86.71, QED 0.59
Compound (SMILES): Cc1cnccc1N1CCN(C(=O)C2CN(S(=O)(=O)c3cccc4cnccc34)C2)CC1
InChIKey: IPNPMYSBQPFZDJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 451.55, ALogP 1.91, HBA 6, HBD 0, PSA 86.71, QED 0.6
Compound (SMILES): Cc1cc(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc5cnccc45)C3)CC2)ccn1
InChIKey: PHWVTWWFCOUUNG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 451.55, ALogP 1.91, HBA 6, HBD 0, PSA 86.71, QED 0.6
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: VORKZGMPBYXFTH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CPY2D6
Measurement: IC50 < 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 463.56, ALogP 1.85, HBA 6, HBD 0, PSA 86.71, QED 0.59
Compound (SMILES): Cc1cc2c(S(=O)(=O)N3CC(C(=O)N4CC5CN(c6ccncc6)CC5C4)C3)cccc2cn1
InChIKey: VUWMFJGFRMDXNW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 477.59, ALogP 2.15, HBA 6, HBD 0, PSA 86.71, QED 0.57
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3nsnc23)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: ZEBZZGPYRMMPRF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 470.58, ALogP 1.3, HBA 8, HBD 0, PSA 99.6, QED 0.57
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3nonc23)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: MUFOQBUFZZAQMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 454.51, ALogP 0.83, HBA 8, HBD 0, PSA 112.74, QED 0.57
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3c2OCO3)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: RQHKCOSCAWZZBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 456.52, ALogP 1.03, HBA 7, HBD 0, PSA 92.28, QED 0.68
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc(Cl)c2Cl)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: FDUJIYONJFFLBW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 481.41, ALogP 2.6, HBA 5, HBD 0, PSA 73.82, QED 0.67
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc(F)c2)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: RXPJVTBLSXCOKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 430.51, ALogP 1.44, HBA 5, HBD 0, PSA 73.82, QED 0.73
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccnc2Cl)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: RRSOPWASYVJQPK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 447.95, ALogP 1.35, HBA 6, HBD 0, PSA 86.71, QED 0.66
Compound (SMILES): CCN1CCN(c2nc(C)nc3sc(-c4ccccc4)cc23)CC1
InChIKey: CWQYMWNABHHDQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 338.48, ALogP 3.81, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): Cc1nc(N2CCC(C)CC2)c2cc(-c3ccccc3)sc2n1
InChIKey: HTBWNPLJSBWHFI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.46, ALogP 4.9, HBA 4, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CC(=O)N1CCN(c2nc(C)nc3sc(-c4ccccc4)cc23)CC1
InChIKey: GVDPWDDOKQHKSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.46, ALogP 3.34, HBA 5, HBD 0, PSA 49.33, QED 0.71
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3C)CC1
InChIKey: UMDBIKLFXMBCMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 370.89, ALogP 3.13, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): CCN1CCN(c2nc(C)nc3[nH]c(-c4ccccc4Cl)nc23)CC1
InChIKey: BWTWHSMZCKTAOD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 356.86, ALogP 3.12, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CC3)c2n1
InChIKey: ATTXJDZGDVZJEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.9, ALogP 3.54, HBA 6, HBD 0, PSA 50.08, QED 0.69
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCO)c2n1
InChIKey: CCRVSKVUOZLTMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 386.89, ALogP 2.2, HBA 7, HBD 1, PSA 70.31, QED 0.74
Compound (SMILES): COC(=O)NCCn1c(-c2ccccc2Cl)nc2c(N3CCN(C)CC3)nc(C)nc21
InChIKey: ANQDZRSJEJYATQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.94, ALogP 2.56, HBA 8, HBD 1, PSA 88.41, QED 0.65
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@@H]3CCOC3)c2n1
InChIKey: KGNAHHSVFXXCKM-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.93, ALogP 3.17, HBA 7, HBD 0, PSA 59.31, QED 0.66
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@H]3CCOC3)c2n1
InChIKey: KGNAHHSVFXXCKM-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.93, ALogP 3.17, HBA 7, HBD 0, PSA 59.31, QED 0.66
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCN3CCCC3=O)c2n1
InChIKey: ZUDSRURPOZQCNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding preincubated for 25 mins measured after 30 mins by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.98, ALogP 2.83, HBA 7, HBD 0, PSA 70.39, QED 0.59
Compound (SMILES): CCCCCCCC/C=C\c1c(C)nc(CCCOC)c(/C=C\CCCCCCCC)c1C
InChIKey: BLXDRSYLTIHVQR-XFUYORNGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor in human MOLT4 cells assessed as inhibition of chemokine-induced calcium mobilization using Fluo-4-AM dye based fluorometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.77, ALogP 9.81, HBA 2, HBD 0, PSA 22.12, QED 0.18
Compound (SMILES): [N-]=[N+]=Nc1cccc(COC(=O)NCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)c1
InChIKey: NYDFDOYGLBMQBE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 492.54, ALogP 6.56, HBA 5, HBD 3, PSA 142.21, QED 0.11
Compound (SMILES): [N-]=[N+]=NCc1cc(COC(=O)NCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)cc(N=[N+]=[N-])c1
InChIKey: HNZRWLKHEWHKDF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 547.58, ALogP 7.37, HBA 6, HBD 3, PSA 190.97, QED 0.08
Compound (SMILES): [N-]=[N+]=NCc1cc(COC(=O)NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc(N=[N+]=[N-])c1
InChIKey: JBDKNNQQNFOETC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 553.61, ALogP 7.43, HBA 7, HBD 3, PSA 190.97, QED 0.08
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: NIWPBUGERDCHNM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.36, ALogP 5.13, HBA 3, HBD 2, PSA 103.88, QED 0.3
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: GNSZVDTUBRFWEP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 335.39, ALogP 5.19, HBA 4, HBD 2, PSA 103.88, QED 0.3
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2cc(-c3cccs3)ccc2N)c1
InChIKey: AGFTYFBCSBHJMJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 390.43, ALogP 6, HBA 5, HBD 2, PSA 152.64, QED 0.23
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2cc(-c3ccccc3)ccc2N)c1
InChIKey: YMJGCDMKYAKFCD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 384.4, ALogP 5.94, HBA 4, HBD 2, PSA 152.64, QED 0.23
Compound (SMILES): [N-]=[N+]=NCCOc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1N=[N+]=[N-]
InChIKey: AIAQDSCJIHWTKR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 414.43, ALogP 5.82, HBA 5, HBD 2, PSA 161.87, QED 0.16
Compound (SMILES): [N-]=[N+]=NCCOc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1N=[N+]=[N-]
InChIKey: WZDNHQNARAEMKS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 420.46, ALogP 5.88, HBA 6, HBD 2, PSA 161.87, QED 0.15
Compound (SMILES): [N-]=[N+]=NCCC(=O)Nc1ccc(C(=O)Nc2cc(N=[N+]=[N-])ccc2N)cc1
InChIKey: JEWHRFZEWJASIE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 365.36, ALogP 4.1, HBA 5, HBD 3, PSA 181.74, QED 0.29
Compound (SMILES): N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2SC(c3ccc(O)cc3)=NN12
InChIKey: FKGLDYLQFIXPLH-CRKOOCFNSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Inhibition of MEK2 using [gamma32P]ATP by radiometric kinase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.39, ALogP 2.47, HBA 7, HBD 4, PSA 129.57, QED 0.47
Compound (SMILES): N=C1/C(=C\c2coc3ccccc3c2=O)C(=O)N=C2SC(c3ccc(O)cc3)=NN12
InChIKey: HWTQKLXRBKTRPV-TWGBNTOESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using [gamma32P]ATP by radiometric kinase assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 416.42, ALogP 3.17, HBA 7, HBD 2, PSA 119.32, QED 0.62
Compound (SMILES): O=C(O)c1cccc(N2C(=O)/C(=C\c3cnc4ccccc4n3)SC2=S)c1
InChIKey: SXQXLLCDVMUPMB-CXUHLZMHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using [gamma32P]ATP by radiometric kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.45, ALogP 3.73, HBA 6, HBD 1, PSA 83.39, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)Cc2ccc(O)c(F)c2)cc1
InChIKey: RTUYLBXJIGQVKE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 315.39, ALogP 3.69, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)Cc2ccc(O)c(Cl)c2)cc1
InChIKey: ZFDDNRZRPJIICS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 331.84, ALogP 4.2, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): COc1cc(C(C)C(=O)NCc2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: HURADEYJNCKBFN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 341.45, ALogP 4.12, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(O)c(F)c1
InChIKey: RKMYVVAHPNIJAY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 329.42, ALogP 4.25, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)ccc1OCCN
InChIKey: MIFFBZABZJCUMV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 370.49, ALogP 3.19, HBA 4, HBD 2, PSA 73.58, QED 0.75
Compound (SMILES): COc1cc(C(C)C(=O)NCc2ccc(C(C)(C)C)cc2)ccc1OCCN
InChIKey: OVTIKRGLVJRWCX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 384.52, ALogP 3.75, HBA 4, HBD 2, PSA 73.58, QED 0.73
Compound (SMILES): CCCCCCCCNC(=O)C(C)c1ccc(O)c(OC)c1
InChIKey: BKLRKDIBYMSADC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 307.43, ALogP 3.98, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): CCCCCCCCCNC(=O)C(C)c1ccc(O)c(OC)c1
InChIKey: IJNAZFGZTNRXLO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 321.46, ALogP 4.37, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): COc1cc(C(C)C(=O)NCCCc2ccc(C)c(C)c2)ccc1O
InChIKey: IEUGVHZUTZSNDR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 341.45, ALogP 3.87, HBA 3, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): COc1cc(C(C)C(=O)NCCCc2ccc(C)c(C)c2)ccc1OCCN
InChIKey: WVJARODAMMHDHV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 384.52, ALogP 3.5, HBA 4, HBD 2, PSA 73.58, QED 0.62
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)NC(C)c1ccc(O)c(OC)c1
InChIKey: PDSONJCLOSGFGI-VAWYXSNFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 431.66, ALogP 7.62, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): CCCCCCCCC(=O)NC(C)c1ccc(O)c(OC)c1
InChIKey: RZERVUJJTPTKLR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.43, ALogP 4.33, HBA 3, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): CCCCCCCCCC(=O)NC(C)c1ccc(O)c(OC)c1
InChIKey: ZRMUGIRTOPIJJV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 321.46, ALogP 4.72, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): COc1cc(C(C)NC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: KMSGHHGTFHXTFR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 372.53, ALogP 4.42, HBA 3, HBD 3, PSA 53.52, QED 0.68
Compound (SMILES): C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: RUTIJDIFSWFFMD-OAHLLOKOSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.52, ALogP 1.37, HBA 7, HBD 2, PSA 119.49, QED 0.48
Compound (SMILES): C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIKey: ICCGKYYIHLIFCA-CQSZACIVSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 455.51, ALogP 1.51, HBA 7, HBD 2, PSA 119.49, QED 0.47
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCC1
InChIKey: GMJUPMONHWAZCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 371.44, ALogP 4.98, HBA 6, HBD 1, PSA 78.85, QED 0.55
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1
InChIKey: CDOOFZZILLRUQH-GDLZYMKVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK by enzymatic assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 596.76, ALogP 5.14, HBA 8, HBD 2, PSA 99.57, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: ZTUJNJAKTLHBEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-induced calcium influx preincubated for 20 mins in dark followed by anti human IgM induction for 8 mins by FLIPR assay
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 606.7, ALogP 4.76, HBA 9, HBD 2, PSA 95.63, QED 0.28
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(O)CO)ccc4c23)cccc1-n1cnc2ccc(F)cc2c1=O
InChIKey: YEHLSDJVCGOMHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.54, ALogP 4.26, HBA 6, HBD 4, PSA 134.23, QED 0.27
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
InChIKey: CYKYBWRSLLXBOW-VTBMCCKRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of G6PD in HEK293T cells assessed as accumulation of 6-phosphogluconate after 5 hrs by LC-MS/MS analysis using 6-aminonicotinamide
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 334.5, ALogP 3.57, HBA 3, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NRCCYFAMXZIJSC-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 301.14, ALogP 3.35, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): C=CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1
InChIKey: JWNJPLOAHTVNPH-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 409.52, ALogP 3.82, HBA 7, HBD 2, PSA 81.07, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(CSCc3ccccc3)n2CC)cc1
InChIKey: POPYAPHNIRCYMJ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 470.62, ALogP 4.64, HBA 8, HBD 1, PSA 86.11, QED 0.32
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIKey: ORPIJQUKJUZRPA-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 439.54, ALogP 3.82, HBA 8, HBD 2, PSA 98.14, QED 0.37
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)c1
InChIKey: OUGATYDRTRRXPN-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.54, ALogP 3.82, HBA 8, HBD 2, PSA 98.14, QED 0.37
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1
InChIKey: JHHVNLCFGIWCNQ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.6, ALogP 4.6, HBA 8, HBD 2, PSA 98.14, QED 0.35
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1
InChIKey: JCEDPFZRHOVIPA-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.49, ALogP 3.34, HBA 7, HBD 3, PSA 109.14, QED 0.46
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)NC)cc1
InChIKey: PNFREISXAPUVFO-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.53, ALogP 3, HBA 7, HBD 3, PSA 100.94, QED 0.46
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)N(C)C)cc1
InChIKey: HXWODBIVTGXTOT-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.56, ALogP 3.34, HBA 7, HBD 2, PSA 92.15, QED 0.5
Compound (SMILES): CCNC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIKey: CQKGTOSPJBZTIH-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.56, ALogP 3.39, HBA 7, HBD 3, PSA 100.94, QED 0.42
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccccc1
InChIKey: MZULLCBKLHDMEM-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.48, ALogP 3.64, HBA 6, HBD 2, PSA 71.84, QED 0.59
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1
InChIKey: FYORWZLSSDRCRA-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.92, ALogP 4.29, HBA 6, HBD 2, PSA 71.84, QED 0.55
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1
InChIKey: BMMMHFMFWUJTDR-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.5, ALogP 3.65, HBA 7, HBD 2, PSA 81.07, QED 0.54
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIKey: CPHAXASSDXNLTO-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.57, ALogP 3.04, HBA 8, HBD 2, PSA 105.98, QED 0.49
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C#N)cc1
InChIKey: SUCVZPXTCSDLIZ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.49, ALogP 3.51, HBA 7, HBD 2, PSA 95.63, QED 0.57
Compound (SMILES): CCn1nnc(-c2ccc(NC(=O)CSc3nnc(CNc4ccccc4)n3CC)cc2)n1
InChIKey: BJSCINZXQVENOL-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.57, ALogP 3.31, HBA 10, HBD 2, PSA 115.44, QED 0.34
Compound (SMILES): CCC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIKey: TZBLNDUAZKGOLI-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 423.54, ALogP 4.23, HBA 7, HBD 2, PSA 88.91, QED 0.37
Compound (SMILES): CCCC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIKey: QSCONUGUXZOCTK-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 437.57, ALogP 4.62, HBA 7, HBD 2, PSA 88.91, QED 0.34
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: HAGYQNQHKVOWBW-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.59, ALogP 4.87, HBA 7, HBD 2, PSA 88.91, QED 0.25
Compound (SMILES): N=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)N1
InChIKey: JZCULFYPORSPJU-YHYXMXQVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 226.24, ALogP 1.16, HBA 2, HBD 4, PSA 80.77, QED 0.55
Compound (SMILES): N=C1NC(=O)/C(=C/c2c[nH]c3cccc(Br)c23)N1
InChIKey: ZSENANRQFIMKNZ-WTKPLQERSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 2467 nM (pChEMBL 5.610000133514404)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): N=C1NC(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)N1
InChIKey: YTYPKXGCVRKLLN-KMKOMSMNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 5867 nM (pChEMBL 5.230000019073486)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): N=C1NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)N1
InChIKey: ATKUMLMUBZNHEI-KMKOMSMNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 3683 nM (pChEMBL 5.429999828338623)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): N=C1NC(=O)/C(=C/c2c[nH]c3c(Br)cccc23)N1
InChIKey: LWVFMDTWYOYNOZ-WTKPLQERSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 5517 nM (pChEMBL 5.260000228881836)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): COc1cc(C(C)NC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1OCCN
InChIKey: VLPAROWWHSRGPV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 415.6, ALogP 4.06, HBA 4, HBD 3, PSA 68.54, QED 0.57
Compound (SMILES): COc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C3CCCCC3)c(Cl)c2)c1
InChIKey: BNALUYKEGYUHQC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Inhibition of N-terminal polyhistidine-tagged recombinant human NSD1 (1538 to 2696 residues) expressed in baculovirus infected insect cell using SAM as substrate preincubated for 20 mins followed by substrate addition measured after 1 hrs by hotspot assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 410.9, ALogP 5.95, HBA 4, HBD 1, PSA 64.35, QED 0.56
Compound (SMILES): NC(=O)c1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIKey: TVJKETGEPHVIPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 340.35, ALogP -0.3, HBA 9, HBD 2, PSA 137.55, QED 0.66
Compound (SMILES): CN(C)CCNC(=O)c1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIKey: RNUXAEBDOWISMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 411.47, ALogP -0.1, HBA 10, HBD 2, PSA 126.8, QED 0.57
Compound (SMILES): CN(C)CCCNC(=O)c1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIKey: SFSPGHQPOKAPPP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.5, ALogP 0.29, HBA 10, HBD 2, PSA 126.8, QED 0.51
Compound (SMILES): COCCNC(=O)c1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIKey: IVKKCJGVURSPCR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 398.43, ALogP -0.02, HBA 10, HBD 2, PSA 132.79, QED 0.55
Compound (SMILES): COCCCNC(=O)c1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIKey: RNCBJNZKIJGDKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.45, ALogP 0.37, HBA 10, HBD 2, PSA 132.79, QED 0.53
Compound (SMILES): Nc1ncc(-c2cn3cc(C(=O)N[C@H]4CC[C@H](O)CC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: AVMVQHVGIPSGDM-SHTZXODSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 438.49, ALogP 0.64, HBA 10, HBD 3, PSA 143.79, QED 0.53
Compound (SMILES): Nc1ncc(-c2cn3cc(C(=O)NCCN4CCOCC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: YRCSAIYINRCQAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.51, ALogP -0.33, HBA 11, HBD 2, PSA 136.03, QED 0.51
Compound (SMILES): Nc1ncc(-c2cn3cc(C(=O)NC4CCOCC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: BTFDKNWRSWJHKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.47, ALogP 0.51, HBA 10, HBD 2, PSA 132.79, QED 0.61
Compound (SMILES): COCCNC(=O)c1cn2c(Cl)c(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIKey: XHUPVZYEIQWEGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as accumulation of ADP
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 432.87, ALogP 0.63, HBA 10, HBD 2, PSA 132.79, QED 0.54
Compound (SMILES): COCCNC(=O)c1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cn2c1C
InChIKey: SACVGFNKAAPQIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as accumulation of ADP
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 412.45, ALogP 0.29, HBA 10, HBD 2, PSA 132.79, QED 0.55
Compound (SMILES): CONC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: KLSIFOJPWJBRFH-GWNOIRNCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A1-mediated protein synthesis in human BJAB cells assessed as inhibition of [35S]Met incorporation after 72 hr by scintillation counting
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 507.54, ALogP 2.64, HBA 8, HBD 3, PSA 115.71, QED 0.42
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ncccn3)cc2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: WPKIJRWTLKEINB-XZWHSSHBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 675.76, ALogP 5.08, HBA 10, HBD 1, PSA 154.45, QED 0.18
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: NRQDADMALYCZRS-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 632.13, ALogP 5.28, HBA 8, HBD 1, PSA 128.67, QED 0.25