lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1ncn2C/C=C(/CO)[C@@H](O)CO.Nc1ncnc2c1ncn2C/C=C(\CO)[C@@H](O)CO
InChIKey: XHOUJFNNOJWATO-FTCWRNHXSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 530.55
Compound (SMILES): O=C(O)/C=C/C(=O)O.OC1CCCc2nc3ccccc3c(NCc3cccs3)c21
InChIKey: BYPDEGAWEGLJQT-WLHGVMLRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 310.42, ALogP 4.28, HBA 4, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): O=C(O)/C=C/C(=O)O.OC1CCCc2nc3ccccc3c(NCc3c(F)c(F)c(F)c(F)c3F)c21
InChIKey: PJHOBAOZIVAPRZ-WLHGVMLRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.34, ALogP 4.91, HBA 3, HBD 2, PSA 45.15, QED 0.38
Compound (SMILES): O=C(O)/C=C/C(=O)O.OC1CCCc2nc3ccccc3c(NCCCC(c3cccc(F)c3)c3cccc(F)c3)c21
InChIKey: HIDQLUBLWMEMEQ-WLHGVMLRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 458.55, ALogP 6.91, HBA 3, HBD 2, PSA 45.15, QED 0.3
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2N(CC3)C1.O=C(O)/C=C/C(=O)O
InChIKey: XHIJBOHFHITEAL-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 258.41, ALogP 3.1, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2N(CCC3)C1.O=C(O)/C=C/C(=O)O
InChIKey: YAJHWVQTMDHIAI-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 272.44, ALogP 3.49, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CCCN(CCC)C1Cc2cccc3ccn(c23)C1.O=C(O)/C=C/C(=O)O
InChIKey: QNFDMIFODHCVRZ-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 256.39, ALogP 3.69, HBA 2, HBD 0, PSA 8.17, QED 0.79
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1
InChIKey: RLQFKEYRALXXEJ-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 270.33, ALogP 3.01, HBA 3, HBD 1, PSA 54.98, QED 0.62
Compound (SMILES): O/N=C/c1ccc(-c2cccnc2)o1.O/N=C\c1ccc(-c2cccnc2)o1
InChIKey: QWWBEGGBLMBTSG-LCDQZUQSSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration value against human cytochrome P-450 2A6
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 376.37
Compound (SMILES): CCN1CCN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: HPKGUIGAOILKTP-WLHGVMLRSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor transfected in SK-N-MC cells
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 341.84, ALogP 4.16, HBA 4, HBD 0, PSA 28.07, QED 0.78
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O.CCCn1c(=O)c2c(nc(/C=C\c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O
InChIKey: NLLQBRZWSKFXMQ-SRZMQVAYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor using N-[3H] cyclohexyladenosine in rat forebrain membranes
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 824.98
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
InChIKey: LBPVKFWRTHKYLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 688.74, ALogP -1.63, HBA 12, HBD 6, PSA 278.06, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
InChIKey: WYZMKLAFAMYGTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 744.85, ALogP -2.19, HBA 12, HBD 6, PSA 278.06, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
InChIKey: BZLJJVJVFFCGLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 716.79, ALogP -2.28, HBA 12, HBD 6, PSA 278.06, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
InChIKey: BGHWPWCMFKPHGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 656.74, ALogP -2.23, HBA 10, HBD 6, PSA 259.6, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
InChIKey: KYWKPGDNEGVLOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 628.69, ALogP -2.31, HBA 10, HBD 6, PSA 259.6, QED 0.11
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)O)CC(=O)O.[Zn]
InChIKey: VCOYUZGASYVFFQ-WKTUUNTHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 745.8, ALogP -5.71, HBA 18, HBD 5, PSA 336.44, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
InChIKey: IGIDVIAGTHWTOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 600.63, ALogP -1.67, HBA 10, HBD 6, PSA 259.6, QED 0.13
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)s1.[Zn]
InChIKey: SGTVXKHLCMBDTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 616.64, ALogP -3.97, HBA 16, HBD 6, PSA 311.16, QED 0.1
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)O.[Zn]
InChIKey: MTUXCJUNLKRHCD-WKLZLTIDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 644.7, ALogP -5.1, HBA 16, HBD 4, PSA 295.9, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1.[Zn]
InChIKey: DYZFFGNNUSMIFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 757.84, ALogP -2.84, HBA 12, HBD 7, PSA 300.14, QED 0.06
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)s1.[Zn]
InChIKey: DPFBPAKSXKNUBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 704.75, ALogP -3.93, HBA 18, HBD 6, PSA 329.62, QED 0.05
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)O.[Zn]
InChIKey: RDHDZTXFAJTNNM-WKTUUNTHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 732.8, ALogP -5.07, HBA 18, HBD 4, PSA 314.36, QED 0.1
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O
InChIKey: JFMWPOCYMYGEDM-XFULWGLBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): COc1cccc(/C=N\c2cccnc2)c1O
InChIKey: XIUUAXYKHVDPKF-NVNXTCNLSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 228.25, ALogP 2.55, HBA 4, HBD 1, PSA 54.71, QED 0.82
Compound (SMILES): CC(C)(O)C1Cc2ccc(OC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)cc3)cc2O1
InChIKey: JVDAKFOHBGWJBR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.43, ALogP 4.56, HBA 6, HBD 1, PSA 98.9, QED 0.28
Compound (SMILES): CC1(C)Oc2cc(OC(=O)c3cc(O)cc(O)c3)ccc2CC1O
InChIKey: YOXVCHYRSQODQY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.34, ALogP 2.39, HBA 6, HBD 3, PSA 96.22, QED 0.58
Compound (SMILES): CC1(C)Oc2cc(OC(=O)c3ccc(O)c(O)c3)ccc2CC1O
InChIKey: QXPNPVMNCXZYIP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.34, ALogP 2.39, HBA 6, HBD 3, PSA 96.22, QED 0.44
Compound (SMILES): CC1(C)Oc2cc(OC(=O)c3ccc(O)cc3)ccc2CC1O
InChIKey: IVVPPZNDMGSKAD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.34, ALogP 2.69, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): CC1(C)Oc2cc(OC(=O)c3cccc(C#N)c3)ccc2CC1O
InChIKey: OSAHOUFBMXGQCF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.35, ALogP 2.85, HBA 5, HBD 1, PSA 79.55, QED 0.68
Compound (SMILES): CC1(C)Oc2cc(OC(=O)c3cccc(OCc4ccccc4)c3)ccc2CC1O
InChIKey: ZSGVMVIWRAXHPV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 404.46, ALogP 4.56, HBA 5, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): CC(C)(O)[C@H]1Cc2cc3cc(-c4cc(O)cc(O)c4)oc3cc2O1
InChIKey: HMTMYIWMPJSCAZ-GOSISDBHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 6.76 nM (pChEMBL 8.170000076293945)
Descriptors: MW 326.35, ALogP 3.59, HBA 5, HBD 3, PSA 83.06, QED 0.67
Compound (SMILES): COc1cc(OC)cc(-c2cc3cc4c(cc3o2)OC(C(C)(C)O)C4)c1
InChIKey: NQUPJFXAERIMOG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 354.4, ALogP 4.19, HBA 5, HBD 1, PSA 61.06, QED 0.76
Compound (SMILES): CC(C)(O)C1Cc2cc3cc(-c4cccc(O)c4)oc3cc2O1
InChIKey: MXJCXSBISLNFLF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 310.35, ALogP 3.88, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): CC(C)(O)C1Cc2cc3cc(-c4ccc(O)cc4)oc3cc2O1
InChIKey: ZCFGJNKDWNKKRQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 310.35, ALogP 3.88, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): CCOC(=O)COc1ccc(-c2cc3cc4c(cc3o2)OC(C(C)(C)O)C4)cc1
InChIKey: UOZFNORMCSDERU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 396.44, ALogP 4.12, HBA 6, HBD 1, PSA 78.13, QED 0.63
Compound (SMILES): CC(C)(O)C1Cc2cc3cc(-c4ccc(OCc5ccccc5)cc4)oc3cc2O1
InChIKey: BDFFMMOXMREZKQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 400.47, ALogP 5.75, HBA 4, HBD 1, PSA 51.83, QED 0.46
Compound (SMILES): COc1ccccc1-c1cc2cc3c(cc2o1)OC(C(C)(C)O)C3
InChIKey: QOTDJGFZEZMUOF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 324.38, ALogP 4.18, HBA 4, HBD 1, PSA 51.83, QED 0.78
Compound (SMILES): COc1cccc(-c2cc3cc4c(cc3o2)OC(C(C)(C)O)C4)c1
InChIKey: HXFVJRIJLMSFHH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 324.38, ALogP 4.18, HBA 4, HBD 1, PSA 51.83, QED 0.78
Compound (SMILES): COc1ccc(-c2cc3cc4c(cc3o2)OC(C(C)(C)O)C4)cc1
InChIKey: GGGLPBDINQYKEM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 324.38, ALogP 4.18, HBA 4, HBD 1, PSA 51.83, QED 0.78
Compound (SMILES): CC(C)(O)C1Cc2cc3cc(-c4ccccc4)oc3cc2O1
InChIKey: SRXVAJYARGZUKW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 294.35, ALogP 4.17, HBA 3, HBD 1, PSA 42.6, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc3cc4c(cc3o2)OC(C(C)(C)O)C4)cc1
InChIKey: XQOSLTJOYSLANC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 308.38, ALogP 4.48, HBA 3, HBD 1, PSA 42.6, QED 0.76
Compound (SMILES): CC(C)(O)C1Cc2cc3cc(-c4cc(F)cc(F)c4)oc3cc2O1
InChIKey: DXKWHLOIIWRXJR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 330.33, ALogP 4.45, HBA 3, HBD 1, PSA 42.6, QED 0.75
Compound (SMILES): CC(C)(O)C1Cc2cc3cc(-c4ccncc4)oc3cc2O1
InChIKey: RIGAZQRUXGMFGY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 295.34, ALogP 3.57, HBA 4, HBD 1, PSA 55.49, QED 0.78
Compound (SMILES): Cn1cncc1-c1cc2cc3c(cc2o1)OC(C(C)(C)O)C3
InChIKey: KOYJTNWWQYXATJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 298.34, ALogP 2.91, HBA 5, HBD 1, PSA 60.42, QED 0.79
Compound (SMILES): CC(C)(O)[C@H]1Cc2cc3cc(-c4ccc(O)cc4)oc3cc2O1
InChIKey: ZCFGJNKDWNKKRQ-GOSISDBHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 310.35, ALogP 3.88, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): CC(C)(O)C1Cc2ccc(OC(=O)c3cc(O)cc(O)c3)cc2O1
InChIKey: GHTFYAHUUUVRHG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.34, ALogP 2.39, HBA 6, HBD 3, PSA 96.22, QED 0.59
Compound (SMILES): CC(C)(O)C1Cc2ccc(OC(=O)c3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc2O1
InChIKey: XOLMGQFYSARTSD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 510.59, ALogP 6.14, HBA 6, HBD 1, PSA 74.22, QED 0.22
Compound (SMILES): CC(C)(O)C1Cc2ccc(OC(=O)c3ccc(Br)cc3)cc2O1
InChIKey: WFFULJPEIICVGU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.23, ALogP 3.74, HBA 4, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): COc1cccc(-c2ccc(C(=O)Oc3ccc4c(c3)OC(C(C)(C)O)C4)cc2)c1
InChIKey: FMQPLBJAVRZZGO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.46, ALogP 4.66, HBA 5, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): CC1(C)Oc2cc(OC(=O)c3ccc(F)cc3F)ccc2CC1O
InChIKey: CUZMZZWEPAJAOM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 334.32, ALogP 3.26, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): CC1(C)Oc2cc(OC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)cc3)ccc2CC1O
InChIKey: RHFQPJUHFZCFRM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 419.43, ALogP 4.56, HBA 6, HBD 1, PSA 98.9, QED 0.29
Compound (SMILES): COc1cccc(-c2ccc(C(=O)Oc3ccc4c(c3)OC(C)(C)C(O)C4)cc2)c1
InChIKey: GOGURCQHUVHYFR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 404.46, ALogP 4.66, HBA 5, HBD 1, PSA 64.99, QED 0.51
Compound (SMILES): CC1(C)Oc2cc(OC(=O)c3ccc(Br)cc3)ccc2CC1O
InChIKey: CMEPYQARTSTIIY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 377.23, ALogP 3.74, HBA 4, HBD 1, PSA 55.76, QED 0.64
Compound (SMILES): CC1(C)Oc2cc(OC(=O)c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)ccc2CC1O
InChIKey: HSHUMHACZMAJDJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 510.59, ALogP 6.14, HBA 6, HBD 1, PSA 74.22, QED 0.23
Compound (SMILES): CC1(C)Oc2cc(OC(=O)c3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)ccc2CC1O
InChIKey: TVKDHXNQPJFOJY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 510.59, ALogP 6.14, HBA 6, HBD 1, PSA 74.22, QED 0.23
Compound (SMILES): CC1(C)Oc2cc(OC(=O)c3ccc(OCc4ccccc4)cc3)ccc2CC1O
InChIKey: IIVDJXGPBLGBRO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 404.46, ALogP 4.56, HBA 5, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccc(-c3ccccc3)cc2)on1
InChIKey: YLTZHKZYUNNJHN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli using [3H]AEA substrate incubated at 37 degC for 10 mins by liquid scintillation counting method
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 384.39, ALogP 4.99, HBA 5, HBD 1, PSA 73.59, QED 0.54
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccc(-c3ccccc3)cc2)on1
InChIKey: QGEYWGONBXJYKB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli using [3H]AEA substrate incubated at 37 degC for 10 mins by liquid scintillation counting method
Measurement: IC50 = 92100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 398.42, ALogP 4.67, HBA 5, HBD 1, PSA 73.59, QED 0.53
Compound (SMILES): Nc1nc2c(OCc3ccccc3)cccc2c2cn(-c3ccccc3)nc12
InChIKey: RYTYWUAOLYDWNV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cell membranes by scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.42, ALogP 4.73, HBA 5, HBD 1, PSA 65.96, QED 0.5
Compound (SMILES): Nc1nc2c(Br)cccc2c2cn(-c3ccccc3)nc12
InChIKey: SLWCWKWNMJXFFV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cell membranes by scintillation counting
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 339.2, ALogP 3.92, HBA 4, HBD 1, PSA 56.73, QED 0.57
Compound (SMILES): Nc1nc2c(O)cccc2c2cn(-c3ccccc3)nc12
InChIKey: FMFNBEVJSIFTMQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cell membranes by scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 276.3, ALogP 2.86, HBA 5, HBD 2, PSA 76.96, QED 0.56
Compound (SMILES): Nc1nc2c(NCc3ccccc3)cccc2c2cn(-c3ccccc3)nc12
InChIKey: STNHPPUKBIEADN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cell membranes by scintillation counting
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 365.44, ALogP 4.77, HBA 5, HBD 2, PSA 68.76, QED 0.48
Compound (SMILES): Cn1cc2c(n1)c(=O)[nH]c1c(OCc3ccccc3)cccc12
InChIKey: DZDVNLWZIJIPCT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 305.34, ALogP 2.99, HBA 4, HBD 1, PSA 59.91, QED 0.63
Compound (SMILES): Cn1cc2c(n1)c(N)nc1c(OCc3ccccc3)cccc12
InChIKey: BTNNZWURLUOUIL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 304.35, ALogP 3.28, HBA 5, HBD 1, PSA 65.96, QED 0.63
Compound (SMILES): Cc1ccccc1COc1cc(O)cc2oc3cc(O)c(O)cc3c(=O)c12
InChIKey: VHMXUHZSSAFSDN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as reduction in uric acid level by spectrophotometry
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 364.35, ALogP 3.95, HBA 6, HBD 3, PSA 100.13, QED 0.38
Compound (SMILES): Cc1cccc(COc2cc(O)cc3oc4cc(O)c(O)cc4c(=O)c23)c1
InChIKey: TWVJPLSWKGBILN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as reduction in uric acid level by spectrophotometry
Measurement: IC50 = 13560 nM (pChEMBL 4.869999885559082)
Descriptors: MW 364.35, ALogP 3.95, HBA 6, HBD 3, PSA 100.13, QED 0.38
Compound (SMILES): Cc1ccc(COc2cc(O)cc3oc4cc(O)c(O)cc4c(=O)c23)cc1
InChIKey: CQGRWDPIIDWFAD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as reduction in uric acid level by spectrophotometry
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 364.35, ALogP 3.95, HBA 6, HBD 3, PSA 100.13, QED 0.38
Compound (SMILES): O=c1c2cc(O)c(O)cc2oc2cc(O)cc(OCc3ccccc3Cl)c12
InChIKey: PPSIHPGIROSKPP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as reduction in uric acid level by spectrophotometry
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 384.77, ALogP 4.3, HBA 6, HBD 3, PSA 100.13, QED 0.36
Compound (SMILES): O=c1c2cc(O)c(O)cc2oc2cc(O)cc(OCc3ccc(Cl)cc3)c12
InChIKey: QOHFJYWSBIIJEG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as reduction in uric acid level by spectrophotometry
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 384.77, ALogP 4.3, HBA 6, HBD 3, PSA 100.13, QED 0.36
Compound (SMILES): O=c1c2cc(O)c(O)cc2oc2cc(O)cc(OCc3ccc(Br)cc3)c12
InChIKey: JFTVUTWMKJLSFJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as reduction in uric acid level by spectrophotometry
Measurement: IC50 = 20060 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.22, ALogP 4.4, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): N#Cc1ccc(COc2cc(O)cc3oc4cc(O)c(O)cc4c(=O)c23)cc1
InChIKey: NQOKDEZVBWJKGR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as reduction in uric acid level by spectrophotometry
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 375.34, ALogP 3.51, HBA 7, HBD 3, PSA 123.92, QED 0.37
Compound (SMILES): Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(cc(-c3cc4cc(c3O)Oc3ccc(cc3)CCc3cc(O)ccc3-c3ccc(cc3O)CC4)c1O)CCc1ccc-2c(O)c1
InChIKey: BCEYHEIQFXPMEX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 846.98, ALogP 12.27, HBA 8, HBD 6, PSA 139.84, QED 0.1
Compound (SMILES): Br.N=c1ccc(-c2ccc(OCc3ccccc3)cc2)nn1CCCC(=O)O
InChIKey: JJNSFLRIXLBNRJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human recombinant GABA A receptor alpha1beta2gamma2S expressed in HEK293 cells assessed as inhibition of GABA-induced current by patch clamp electrophysiology
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.42, ALogP 3.47, HBA 5, HBD 2, PSA 88.2, QED 0.64
Compound (SMILES): Br.COc1cccc(COc2ccc(-c3ccc(=N)n(CCCC(=O)O)n3)cc2)c1
InChIKey: SKKUUSXIWNMQJD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human recombinant GABA A receptor alpha1beta2gamma2S expressed in HEK293 cells assessed as inhibition of GABA-induced current by patch clamp electrophysiology
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.44, ALogP 3.48, HBA 6, HBD 2, PSA 97.43, QED 0.58
Compound (SMILES): Br.N=c1ccc(-c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)nn1CCCC(=O)O
InChIKey: NEYOBDOFIPTSQZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human recombinant GABA A receptor alpha1beta2gamma2S expressed in HEK293 cells assessed as inhibition of GABA-induced current by patch clamp electrophysiology
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.41, ALogP 3.38, HBA 7, HBD 2, PSA 131.34, QED 0.41
Compound (SMILES): Br.C#CCOc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1
InChIKey: UFFRQWGPAGNUKC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human recombinant GABA A receptor alpha1beta2gamma2S expressed in HEK293 cells assessed as inhibition of GABA-induced current by patch clamp electrophysiology
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 311.34, ALogP 1.91, HBA 5, HBD 2, PSA 88.2, QED 0.76
Compound (SMILES): CO/N=C(\C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cnc(N)s1
InChIKey: JBGPDTXUSIZENA-NDENLUEZSA-N
Target: Beta-lactamase SHV-5 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: P0A3M1
Assay: Inhibition of Klebsiella pneumoniae beta lactamase SHV-5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.33, ALogP 1.42, HBA 9, HBD 3, PSA 159.92, QED 0.35
Compound (SMILES): CO/N=C(\C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cnc(NC(=O)C(Cl)(Cl)Cl)s1
InChIKey: JWUGNDFPWIALBB-ROTLSHHCSA-N
Target: Beta-lactamase SHV-5 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: P0A3M1
Assay: Inhibition of Klebsiella pneumoniae beta lactamase SHV-5
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 558.7, ALogP 3.15, HBA 9, HBD 3, PSA 163, QED 0.19
Compound (SMILES): CON=C(C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cccs1
InChIKey: PMZACNGXOXJZRR-UHFFFAOYSA-N
Target: Beta-lactamase SHV-5 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: P0A3M1
Assay: Inhibition of Klebsiella pneumoniae beta lactamase SHV-5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.32, ALogP 2.45, HBA 7, HBD 2, PSA 121.01, QED 0.42
Compound (SMILES): CO/N=C(\C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cccs1
InChIKey: PMZACNGXOXJZRR-RGEXLXHISA-N
Target: Beta-lactamase SHV-5 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: P0A3M1
Assay: Inhibition of Klebsiella pneumoniae beta lactamase SHV-5
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 397.32, ALogP 2.45, HBA 7, HBD 2, PSA 121.01, QED 0.42
Compound (SMILES): CO/N=C(/C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cccs1
InChIKey: PMZACNGXOXJZRR-XMHGGMMESA-N
Target: Beta-lactamase SHV-5 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: P0A3M1
Assay: Inhibition of Klebsiella pneumoniae beta lactamase SHV-5
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 397.32, ALogP 2.45, HBA 7, HBD 2, PSA 121.01, QED 0.42
Compound (SMILES): N#Cc1ccc(OP(=O)(O)CNC(=O)C(=NO)c2cccs2)cc1F
InChIKey: JGBPKWNNDXMODR-UHFFFAOYSA-N
Target: Beta-lactamase SHV-5 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: P0A3M1
Assay: Inhibition of Klebsiella pneumoniae beta lactamase SHV-5
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 383.3, ALogP 2.28, HBA 7, HBD 3, PSA 132.01, QED 0.3
Compound (SMILES): CO/N=C(\C(=O)NCP(=O)(O)O)c1cccs1
InChIKey: HQIBKNLWHUXEHS-YFHOEESVSA-N
Target: Beta-lactamase SHV-5 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: P0A3M1
Assay: Inhibition of Klebsiella pneumoniae beta lactamase SHV-5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.23, ALogP 0.35, HBA 5, HBD 3, PSA 108.22, QED 0.41
Compound (SMILES): CO/N=C(/C(=O)NCP(=O)(O)O)c1cccs1
InChIKey: HQIBKNLWHUXEHS-JXMROGBWSA-N
Target: Beta-lactamase SHV-5 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: P0A3M1
Assay: Inhibition of Klebsiella pneumoniae beta lactamase SHV-5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.23, ALogP 0.35, HBA 5, HBD 3, PSA 108.22, QED 0.41
Compound (SMILES): N#Cc1ccc(OP(=O)([O-])CNC(=O)/C(=N\OCCC[n+]2ccccc2)c2cccs2)cc1F
InChIKey: LMOIBBHNZRVWPC-QLYXXIJNSA-N
Target: Beta-lactamase SHV-5 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: P0A3M1
Assay: Inhibition of Klebsiella pneumoniae beta lactamase SHV-5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.46, ALogP 2.56, HBA 8, HBD 1, PSA 127.72, QED 0.14
Compound (SMILES): CO/N=C(/C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1ccc(Cl)s1
InChIKey: YTERKPPCUDHTHK-XSFVSMFZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.77, ALogP 3.1, HBA 7, HBD 2, PSA 121.01, QED 0.39
Compound (SMILES): Cc1cnc2sn(-c3ccc(Br)cc3)c(=O)c2c1
InChIKey: BWZVJLYXJGXATI-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 321.2, ALogP 3.52, HBA 4, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): O=c1c2cc([N+](=O)[O-])cnc2sn1-c1ccc(Br)cc1
InChIKey: APCZVVNESMLVLD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 352.17, ALogP 3.12, HBA 6, HBD 0, PSA 78.03, QED 0.52
Compound (SMILES): O=c1c2cc([N+](=O)[O-])cnc2sn1-c1ccc([N+](=O)[O-])cc1
InChIKey: HIFFZHAFMRRMFV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 318.27, ALogP 2.26, HBA 8, HBD 0, PSA 121.17, QED 0.54
Compound (SMILES): Cc1cnc2sn(-c3ccc(Oc4ccccc4)cc3)c(=O)c2c1
InChIKey: RGPSDCPHLKBKFX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 334.4, ALogP 4.55, HBA 5, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): O=c1c2cc([N+](=O)[O-])cnc2sn1-c1ccc(Oc2ccccc2)cc1
InChIKey: TZRHOHNOIZWCNF-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of recombinant human KAT2B catalytic domain using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 365.37, ALogP 4.15, HBA 7, HBD 0, PSA 87.26, QED 0.4
Compound (SMILES): COc1ccc(-n2sc3ncc([N+](=O)[O-])cc3c2=O)cc1
InChIKey: VDUJLOYKPUKRLR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 303.3, ALogP 2.36, HBA 7, HBD 0, PSA 87.26, QED 0.55
Compound (SMILES): CCCCc1ccc(-n2sc3ncccc3c2=O)cc1
InChIKey: XNGPPEMGIZDPGJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.38, ALogP 3.79, HBA 4, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): Cc1cnc2sn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2c1
InChIKey: AXKZWVZGLCQMJV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 287.3, ALogP 2.66, HBA 6, HBD 0, PSA 78.03, QED 0.54
Compound (SMILES): COc1ccc(-n2sc3ncc(C)cc3c2=O)cc1
InChIKey: JWDLSSYXAGGQHA-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 272.33, ALogP 2.76, HBA 5, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): CCCCc1ccc(-n2sc3ncc(-c4ccccc4)cc3c2=O)cc1
InChIKey: CPXKVJSIEUVWNW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of recombinant human KAT2B catalytic domain using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 360.48, ALogP 5.46, HBA 4, HBD 0, PSA 34.89, QED 0.47
Compound (SMILES): O=c1c2cccnc2sn1-c1ccc(Cl)c(Cl)c1
InChIKey: SICMOJZHIRIFCN-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 297.17, ALogP 3.75, HBA 4, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): O=c1c2cccnc2sn1-c1ccc(F)c(F)c1
InChIKey: MVKCSWCALAKZBE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 264.26, ALogP 2.73, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): Cc1ccc(-n2sc3ncccc3c2=O)cc1
InChIKey: QCEHZHUIONMGOY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 242.3, ALogP 2.76, HBA 4, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): O=c1c2cccnc2sn1Cc1ccc(Cl)cc1
InChIKey: ZZYITALJJVTZJX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 276.75, ALogP 3.16, HBA 4, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): O=c1c2cccnc2sn1Cc1ccc(Cl)c(Cl)c1
InChIKey: CJIIXOMANBASTG-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 311.19, ALogP 3.81, HBA 4, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): O=c1c2cccnc2sn1Cc1ccc(F)cc1
InChIKey: QJXJPTQIPQAKCU-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 86300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 260.29, ALogP 2.65, HBA 4, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): Cc1ccc(Cn2sc3ncccc3c2=O)cc1
InChIKey: CZYIEBFCAVEGNP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 256.33, ALogP 2.81, HBA 4, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): COc1cccc(Cn2sc3ncccc3c2=O)c1
InChIKey: GCUDKNVKVMULHR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.33, ALogP 2.51, HBA 5, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): O=c1c2cccnc2sn1Cc1ccc(C(F)(F)F)cc1
InChIKey: UQVNCGIZTSUQOC-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H4 (2-24) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 310.3, ALogP 3.53, HBA 4, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)NCC(N)=O)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIKey: ZYDCHNYCWNUKHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.84, ALogP 2.27, HBA 6, HBD 2, PSA 116.31, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NC[C@@H](O)CO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIKey: JJNZUDIHOLRLHI-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 479.87, ALogP 2.13, HBA 7, HBD 3, PSA 113.68, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NC[C@H](C)CO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIKey: SOMNCVPYKMGVHO-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.9, ALogP 3.41, HBA 6, HBD 2, PSA 93.45, QED 0.52