lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)c2)[nH]c1-c1ccccc1
InChIKey: LYHFNINNXAAWNF-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 278.32, ALogP 2.42, HBA 3, HBD 3, PSA 97.79, QED 0.69
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCN(C)C)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: RBBNXICBBYZUEJ-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 15 mins by Ellman's method using butyrylcholine as substrate
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 393.46, ALogP 3.03, HBA 5, HBD 0, PSA 44.04, QED 0.62
Compound (SMILES): CN1C(=O)[C@](c2ccccc2)(c2ccc(OC(F)F)cc2)N=C1N
InChIKey: KODRKDOVQWYORQ-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 331.32, ALogP 2.32, HBA 4, HBD 1, PSA 67.92, QED 0.93
Compound (SMILES): COc1ccc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1
InChIKey: RIWZSRFUUJMOEH-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.42, ALogP 2.93, HBA 5, HBD 1, PSA 80.81, QED 0.69
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CCCCC3)c2)N=C1N
InChIKey: WUXAVDKYNWCPLF-RUZDIDTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 437.49, ALogP 4.25, HBA 4, HBD 1, PSA 67.92, QED 0.73
Compound (SMILES): COCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: IXGXVDWUAASEAH-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.4, ALogP 2.32, HBA 5, HBD 1, PSA 77.15, QED 0.78
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(C)CC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: RSQYVFPUSJMCTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 4424 nM (pChEMBL 5.349999904632568)
Descriptors: MW 557.72, ALogP 3.74, HBA 6, HBD 2, PSA 100.67, QED 0.34
Compound (SMILES): Cc1cccc(-c2ccccc2)c1N(C)c1nc(O)nc(NCc2ccc3occc3c2)n1
InChIKey: JLSZVDGTRYXCKR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 437.5, ALogP 5.68, HBA 7, HBD 2, PSA 87.31, QED 0.35
Compound (SMILES): CN(Cc1ccc2occc2c1)c1nc(O)nc(Nc2ccccc2N2CCOCC2)n1
InChIKey: ATXLOASTCOAZNE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 432.48, ALogP 3.54, HBA 9, HBD 2, PSA 99.78, QED 0.47
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccc(OC)cn2)cn1
InChIKey: BEFVKFGMVBIIAI-UBDLPIGKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of high affinity TRAP form human platelet PAR1
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 505.62, ALogP 4.89, HBA 7, HBD 1, PSA 99.64, QED 0.56
Compound (SMILES): CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(O[C@@H]2CN(Cc3ccccc3)C[C@@H]2O)c(C)c1
InChIKey: YCPVKNYDGKOLNV-LYVYPOQBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin-D activity at VDR receptor in human HL60 cells assessed as induction of cell differentiation by NBT reduction assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 533.71, ALogP 4.77, HBA 6, HBD 3, PSA 82.39, QED 0.31
Compound (SMILES): COc1cc(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1
InChIKey: JUZVHLGKYJTCKP-CMDGGOBGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/08/2009(H1N1)) neuraminidase expressed in human 293T cells by Dixon plot analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): COC[C@@H]1ON=C(c2cccc(C(=N)N)c2)[C@H]1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: AJBJMUBGBAOKFY-UNMCSNQZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 507.57, ALogP 2.29, HBA 7, HBD 4, PSA 169.95, QED 0.27
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIKey: UAMJMVVFCUPWDE-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 542.04, ALogP 3.96, HBA 6, HBD 1, PSA 87.54, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC=NN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIKey: NHTLSJPCXWOLJQ-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 515.95, ALogP 4.02, HBA 5, HBD 3, PSA 133.96, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIKey: BTWQGZKVIXMIOP-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 516.98, ALogP 4.43, HBA 4, HBD 3, PSA 121.6, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)CN(CC2CC2)C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIKey: WYAGGHVSBDXXTP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 530.02, ALogP 5.43, HBA 4, HBD 2, PSA 95.58, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(CC(N)=O)c2)n1
InChIKey: ZJQYVSTVRXOFQL-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.37, ALogP 5.15, HBA 4, HBD 3, PSA 102.04, QED 0.49
Compound (SMILES): NC(=O)Cc1cccc(-n2nc(-c3ccccc3)cc2NC(=O)Nc2cccc(Cl)c2Cl)c1
InChIKey: VDMNSWVUAZIWIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to unphosphorylated p38alpha by fluoroprobe binding assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 480.36, ALogP 5.52, HBA 4, HBD 3, PSA 102.04, QED 0.34
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(C(=O)O)c(O)c3)c2c1
InChIKey: PLQLHEGROOQNRO-UHFFFAOYSA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 394.81, ALogP 5.2, HBA 5, HBD 3, PSA 91.68, QED 0.41
Compound (SMILES): CNCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: VOWUIFRLUKZWRM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 320.32, ALogP 3.19, HBA 4, HBD 1, PSA 61.6, QED 0.86
Compound (SMILES): CC(C)N1CCCN(C(=O)c2ccc3c(CN4CCOCC4)cn(C)c3c2)CC1
InChIKey: PWJXWSKGZAZFAG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by fluid scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 398.55, ALogP 2.57, HBA 5, HBD 0, PSA 40.95, QED 0.79
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc3c(CN4CCOCC4)cn(C)c3c2)CC1
InChIKey: ZKTOKPGIVUSURB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by fluid scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 384.52, ALogP 2.18, HBA 5, HBD 0, PSA 40.95, QED 0.81
Compound (SMILES): COc1ccc(-n2c(Cc3cccc(F)c3C)c(C(=O)N3CCNCC3)c3ccccc32)cn1
InChIKey: AVBSBBVDUIIRCW-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 458.54, ALogP 4.12, HBA 5, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): COc1ccc2c(C(=O)N3CCNCC3)c(Oc3cc(F)ccc3C)n(-c3ccccc3)c2c1
InChIKey: VYLVRENPOKYLIN-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 459.52, ALogP 4.92, HBA 5, HBD 1, PSA 55.73, QED 0.46
Compound (SMILES): c1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2nn[nH]c2c1
InChIKey: JGQSHVPEBCAWDV-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 473.54, ALogP 2.91, HBA 10, HBD 3, PSA 116.35, QED 0.39
Compound (SMILES): CN(c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1)c1cccc2[nH]ncc12
InChIKey: JOABAWGYHATDTA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 394.46, ALogP 3.27, HBA 7, HBD 2, PSA 103.87, QED 0.54
Compound (SMILES): O=C(CSc1nc2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2s1)c1ccc(F)cc1
InChIKey: GBFXAKXTSDZCOV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 563.73, ALogP 6.32, HBA 10, HBD 1, PSA 87.14, QED 0.2
Compound (SMILES): CC(C)C1(CNS(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)C1
InChIKey: FSFMDVAGJYEGLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 625.69, ALogP 3.88, HBA 7, HBD 1, PSA 122.62, QED 0.38
Compound (SMILES): CON[C@@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.Cl
InChIKey: TXODRZOEVMJUHR-RBEDFTQWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [1,2,6,7-3H]-cortisol to cortisone by scintillation counting
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 499.74, ALogP 6.57, HBA 4, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCN(C)C(=O)C3)ns2)n1
InChIKey: RCXWNSABJSOAMF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 423.51, ALogP 1.9, HBA 9, HBD 2, PSA 107.34, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCOC[C@@H]3CO)ns2)n1
InChIKey: SUJWLPAXHJVCKJ-HNNXBMFYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 426.51, ALogP 1.82, HBA 10, HBD 3, PSA 116.49, QED 0.43
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(F)cc3)c2)c1
InChIKey: XJXXETPSJSPVGG-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat DRG neuron by electrophysiology
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 320.37, ALogP 4.76, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(Cl)cc3)c2)c1
InChIKey: RWENXESMVVFVNT-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat DRG neuron by electrophysiology
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 336.82, ALogP 5.27, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): O=C(NCc1ccccc1)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: FWHXSLFSGPLDBM-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat DRG neuron by electrophysiology
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 322.8, ALogP 4.33, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CN(CC(F)(F)F)C3)C[C@H]2C1
InChIKey: KHJSAQHDNAQQMO-RIKCKFAHSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 501.6, ALogP 3.77, HBA 5, HBD 0, PSA 52.57, QED 0.58
Compound (SMILES): Cc1cc(S(=O)(=O)NCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F
InChIKey: CCMZUUHTDVNSNW-LJQANCHMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 455.53, ALogP 3.32, HBA 5, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): Cc1cc(CNCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F
InChIKey: WPDAJOIUWVKERO-HXUWFJFHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 405.49, ALogP 4.14, HBA 4, HBD 4, PSA 73.39, QED 0.27
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2OC(C)=O)cc1OCc1ccc(F)cc1
InChIKey: KAWXUCHBVGCOGL-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 539.36, ALogP 5.48, HBA 6, HBD 0, PSA 77.43, QED 0.31
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2COC(C)=O)cc1OCc1ccc(F)cc1
InChIKey: AYRNLHHSCOHYRO-FMCGGJTJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 553.38, ALogP 5.53, HBA 6, HBD 0, PSA 77.43, QED 0.27
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Nc4cccc(C(F)(F)F)n4)C1)C(C3)C2
InChIKey: ZQNGHWKIWRZPIR-GUIVANKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 452.48, ALogP 3.4, HBA 5, HBD 2, PSA 97.55, QED 0.73
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](Nc4ncccc4C(F)(F)F)C1)C(C3)C2
InChIKey: SBCGRJJTBCEEND-PIPWKQLISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 452.48, ALogP 3.4, HBA 5, HBD 2, PSA 97.55, QED 0.73
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(Br)cc1
InChIKey: XTSDILRLMBNWMK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 479.36, ALogP 5.6, HBA 6, HBD 0, PSA 65.22, QED 0.21
Compound (SMILES): COc1ccccc1C(=O)OCC#CCSc1nnc(-c2cccc3ccccc23)o1
InChIKey: OAQSAGQLIQQSON-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 430.49, ALogP 4.85, HBA 7, HBD 0, PSA 74.45, QED 0.25
Compound (SMILES): COc1cccc(-n2c(NC(=O)c3cccc(C#N)c3)nc3cc(C(=O)N4CCCCC4)cnc32)c1
InChIKey: IKYDCWPNZBDRTP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 480.53, ALogP 4.18, HBA 7, HBD 1, PSA 113.14, QED 0.46
Compound (SMILES): CCOCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCOCC3)cnc21
InChIKey: GXPZNUVLOWCPSS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 448.48, ALogP 2.06, HBA 8, HBD 1, PSA 122.37, QED 0.55
Compound (SMILES): CCOCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCOCC3)cnc21
InChIKey: LQJFKLJGPDAIQW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.51, ALogP 2.45, HBA 8, HBD 1, PSA 122.37, QED 0.51
Compound (SMILES): CN(C)CCCC(O)(c1ccccc1)c1ccc(OCCOc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: NYJJMCPHLCWNLP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 by fluorescence polarization assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 525.65, ALogP 6.09, HBA 5, HBD 2, PSA 79.23, QED 0.21
Compound (SMILES): CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)c(CCOc2ccc(-c3ccc(C(=O)O)cc3)cc2)c1
InChIKey: SNNAEGQGFRLGPM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 by fluorescence polarization assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 507.41, ALogP 7.24, HBA 3, HBD 2, PSA 66.76, QED 0.26
Compound (SMILES): NC(=O)c1cc(-c2ccncc2F)[nH]c1-c1ccccc1
InChIKey: XLUUSCJMKRYKDU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 281.29, ALogP 2.98, HBA 2, HBD 2, PSA 71.77, QED 0.77
Compound (SMILES): NC(=O)c1cc(-c2nc(N)ncc2Cl)[nH]c1-c1ccccc1
InChIKey: HRFOXRNNKCHYHD-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 313.75, ALogP 2.47, HBA 4, HBD 3, PSA 110.68, QED 0.69
Compound (SMILES): NC(=O)c1cc(-c2nc(N)ncc2Br)[nH]c1-c1ccccc1
InChIKey: QGHNHPCEODNNEF-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 358.2, ALogP 2.58, HBA 4, HBD 3, PSA 110.68, QED 0.67
Compound (SMILES): O=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1ccc2ccccc2c1
InChIKey: MAEKBOFLYVOEBZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Inhibition of CAMK4
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 549.7, ALogP 5.64, HBA 6, HBD 2, PSA 87.22, QED 0.25
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCN(C)C)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: LGNFBCVMBVIXOU-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 15 mins by Ellman's method using butyrylcholine as substrate
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.49, ALogP 3.42, HBA 5, HBD 0, PSA 44.04, QED 0.46
Compound (SMILES): CCN(CC)CCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: WGQJJEASPOENDD-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 15 mins by Ellman's method using butyrylcholine as substrate
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 435.54, ALogP 4.2, HBA 5, HBD 0, PSA 44.04, QED 0.39
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OCCF)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIKey: IWNLEEUFYZWVMW-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.44, ALogP 3.27, HBA 5, HBD 1, PSA 80.81, QED 0.62
Compound (SMILES): CN1C(=O)[C@](c2ccccc2)(c2ccc(OC(F)(F)F)cc2)N=C1N
InChIKey: TVFYWSHHVQUWML-INIZCTEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.31, ALogP 2.62, HBA 4, HBD 1, PSA 67.92, QED 0.93
Compound (SMILES): COCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: TZGLGDNNNMVJMI-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.42, ALogP 2.71, HBA 5, HBD 1, PSA 77.15, QED 0.58
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCO)c2)N=C1N
InChIKey: KMESKSVXSOFRDY-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 399.4, ALogP 2.05, HBA 5, HBD 2, PSA 88.15, QED 0.75
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: XLVPDWNIBPFSSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 5542 nM (pChEMBL 5.260000228881836)
Descriptors: MW 571.75, ALogP 4.13, HBA 6, HBD 2, PSA 100.67, QED 0.29
Compound (SMILES): CCN(Cc1ccc2occc2c1)c1nc(O)nc(Nc2c(F)cccc2-c2ccccc2)n1
InChIKey: UUWPFVPTGHKQIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.49, ALogP 5.9, HBA 7, HBD 2, PSA 87.31, QED 0.32
Compound (SMILES): Cc1cccc(-c2ccccc2)c1Nc1nc(O)nc(N(C)Cc2ccc3occc3c2)n1
InChIKey: MFOPAJMOTXUAQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 437.5, ALogP 5.68, HBA 7, HBD 2, PSA 87.31, QED 0.35
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccoc2)cn1
InChIKey: LLZMAUGZAZDKAI-KZWXYDQGSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of high affinity TRAP form human platelet PAR1
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 464.56, ALogP 5.08, HBA 6, HBD 1, PSA 90.66, QED 0.62
Compound (SMILES): CSc1nc(Cl)c(C=O)c(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: MUAUPRCYHAFHOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 386.89, ALogP 1.97, HBA 7, HBD 2, PSA 115.04, QED 0.32
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN(C)C)cc1)c1ccccc1
InChIKey: CTCRBAORDBWNPN-DQSJHHFOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 511.63, ALogP 4.24, HBA 5, HBD 2, PSA 84.99, QED 0.44
Compound (SMILES): CCNCc1ccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)CC)ccc32)c2ccccc2)cc1
InChIKey: HXGCZFAFMWTKPO-QPLCGJKRSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 454.57, ALogP 4.82, HBA 4, HBD 3, PSA 73.47, QED 0.43
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: LMAUBLPXDXVPSK-DQSJHHFOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 480.61, ALogP 5.35, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1
InChIKey: LWAIDLWWELLEOD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.84, ALogP 4.5, HBA 3, HBD 2, PSA 63.13, QED 0.71
Compound (SMILES): CCc1cccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1
InChIKey: MYTRTEZPNKENOK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.86, ALogP 4.76, HBA 3, HBD 2, PSA 63.13, QED 0.67
Compound (SMILES): CC(C)c1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: WUUDGCDESQAUGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 391.88, ALogP 3.34, HBA 5, HBD 1, PSA 95.05, QED 0.67
Compound (SMILES): CC(C)Cc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: CCLREQDWSPQTMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 405.91, ALogP 3.42, HBA 5, HBD 1, PSA 95.05, QED 0.64
Compound (SMILES): C=CCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)O)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIKey: YPYVZNCHGXISOT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 541.56, ALogP 4.89, HBA 7, HBD 2, PSA 124.29, QED 0.27
Compound (SMILES): O=c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)c[nH]1
InChIKey: WMXDIPVFXWNELM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC by Hot Spot filtration binding assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 417.47, ALogP 2.46, HBA 7, HBD 1, PSA 84.75, QED 0.52
Compound (SMILES): CN1C(C)(C)CC(Nc2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1(C)C
InChIKey: FRMVCJCLNSUJSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 572.64, ALogP 4.78, HBA 9, HBD 3, PSA 123.22, QED 0.39
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RMIVRCBSQPCSCQ-BDANYOJNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.72, ALogP 6.5, HBA 4, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1)C1CC1
InChIKey: JKPIDCNRXGLVDV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.46, ALogP 4.97, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4)cc3)[nH]c2c1
InChIKey: DPUBIAZLOIDPEP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.43, ALogP 4.3, HBA 3, HBD 1, PSA 62.82, QED 0.6
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1
InChIKey: QRWIMPDPKYXNEE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.51, ALogP 4.84, HBA 7, HBD 1, PSA 86.09, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1C
InChIKey: DYZZPJSEGPFOAX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 422.51, ALogP 4.84, HBA 7, HBD 1, PSA 86.09, QED 0.43
Compound (SMILES): Cc1cc(C)cc(N(C(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)C2CNCCN2)c1
InChIKey: RUVCHKOAAPLXEB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 506.63, ALogP 3.75, HBA 9, HBD 2, PSA 101.36, QED 0.35
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc(/C(=N\NC(N)=S)c2cccc(Br)c2)cc1Br
InChIKey: ABKBJHPPUDBLDC-MOHJPFBDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.4
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cc(O)cc(Br)c1
InChIKey: PWIIBRZZZZNLFE-AQTBWJFISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 = 232.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 429.14, ALogP 3.5, HBA 3, HBD 3, PSA 70.64, QED 0.4
Compound (SMILES): O=C1C(Cl)=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: NLKNWYMKDBRUKK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 494.76, ALogP 3.86, HBA 6, HBD 0, PSA 62.32, QED 0.6
Compound (SMILES): O=C1C(Cl)=C(N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: AWYUTIFSEYYTHF-QPJJXVBHSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 476.79, ALogP 4.65, HBA 4, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cc1)c1cccnc1
InChIKey: LJIUXGNZGDQMCU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 409.37, ALogP 4.6, HBA 5, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cc1)c1ccncc1
InChIKey: IRVZTUCRPZCREY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 409.37, ALogP 4.6, HBA 5, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCC(=O)N1CCCCC1
InChIKey: QGHQTBIYFWNRER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 481.6, ALogP 4.83, HBA 6, HBD 1, PSA 80.12, QED 0.49
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCC(=O)N1CCOCC1
InChIKey: SIJIFCUJBHXSES-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 483.57, ALogP 3.68, HBA 7, HBD 1, PSA 89.35, QED 0.52
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)/C=C/c3c(Cl)cccc3Cl)c2)[nH]1
InChIKey: PARMXNOKKGNOJT-MDZDMXLPSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 499.4, ALogP 6.96, HBA 4, HBD 2, PSA 70.67, QED 0.22
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)/C(F)=C/c3ccccc3)c2)[nH]1
InChIKey: HINGSEQBRLWRIP-UYRXBGFRSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 448.5, ALogP 5.95, HBA 4, HBD 2, PSA 70.67, QED 0.28
Compound (SMILES): CN1CCN(C/C=C/C(=O)N2CCc3c(sc4ncnc(N[C@H](CO)c5ccccc5)c34)C2)CC1
InChIKey: IUBKYBMKRBNWRR-WKOQKXSESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 492.65, ALogP 2.53, HBA 8, HBD 2, PSA 84.83, QED 0.49
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@@H](CO)c4ccccc4)c23)C1
InChIKey: WTHITBDGABQSRK-YOCVDRLZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR at 20 uM
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.57, ALogP 2.84, HBA 7, HBD 2, PSA 81.59, QED 0.55
Compound (SMILES): Cc1cnc(NC2CCN(C)CC2)nc1-c1c[nH]nc1C(C)C
InChIKey: DEQNZPVZBGIKEZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 314.44, ALogP 2.8, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): Cc1[nH]nc(C(C)C)c1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: XVSGVXXZKSGHBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 1979 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.44, ALogP 2.8, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): CC(C)c1n[nH]cc1-c1nc(NC2CCN(C)CC2)ncc1Br
InChIKey: UNGSBCKKKYIIJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 379.31, ALogP 3.26, HBA 5, HBD 2, PSA 69.73, QED 0.85
Compound (SMILES): O=C(N[C@@H]1CN2CCC1CC2)c1cccc2oc(N3CCOCC3)nc12
InChIKey: ORJWZBKFHYBQDC-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 356.43, ALogP 1.49, HBA 6, HBD 1, PSA 70.84, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc1
InChIKey: HHEHNTATPIXYKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 400.42, ALogP 2.39, HBA 8, HBD 3, PSA 153.14, QED 0.4
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C(=O)NCCN(CC)CC)cc1)c1ccccc1
InChIKey: AOWURAHNMNLYFX-DQSJHHFOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 525.65, ALogP 4.44, HBA 5, HBD 4, PSA 102.57, QED 0.28
Compound (SMILES): CC(C)c1cccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1
InChIKey: TTZHVTXMSOMEMG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 395.89, ALogP 5.32, HBA 3, HBD 2, PSA 63.13, QED 0.61
Compound (SMILES): O=C(Nc1cccc(Cc2ccccc2)c1)Nc1cccn(Cc2ccccc2Cl)c1=O
InChIKey: HXGSBZSKQYXADT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.93, ALogP 5.78, HBA 3, HBD 2, PSA 63.13, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2c(CN3CCOCC3)nc3ccccc32)ccc1Cl
InChIKey: RVICIOAWBPVVPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.93, ALogP 2.05, HBA 7, HBD 1, PSA 107.52, QED 0.58
Compound (SMILES): CSc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: YSDZWUSFFLGBDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.89, ALogP 2.94, HBA 6, HBD 1, PSA 95.05, QED 0.53
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OCOC)ccc31)OCO2
InChIKey: GNUKWUWFLYQCGT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 545.54, ALogP 4.31, HBA 8, HBD 2, PSA 133.52, QED 0.28
Compound (SMILES): c1cc(-c2cnc3c(-c4cn[nH]c4)cnn3c2)ccc1OCCN1CCOCC1
InChIKey: JRKYKAKARRYSSS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC by Hot Spot filtration binding assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 390.45, ALogP 2.5, HBA 7, HBD 1, PSA 80.57, QED 0.54
Compound (SMILES): Nc1cc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)ccn1
InChIKey: HEPDAJRNJBNJAE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC by Hot Spot filtration binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 416.49, ALogP 2.75, HBA 8, HBD 1, PSA 90.8, QED 0.52
Compound (SMILES): CN1CCCC1CCNc1ccc(OC(F)(F)F)c(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1
InChIKey: JVZPJOJXJIONKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 530.56, ALogP 3.61, HBA 9, HBD 3, PSA 123.22, QED 0.4
Compound (SMILES): CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: WSQMWXPELJPVCY-XWEVEMRCSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 498.75, ALogP 6.89, HBA 4, HBD 1, PSA 63.6, QED 0.42
Compound (SMILES): Cc1ccc(-c2ccc(-c3nc4ccc(S(C)(=O)=O)cc4[nH]3)cc2)cc1
InChIKey: AFXJBTDRXLCKAH-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 362.45, ALogP 4.61, HBA 3, HBD 1, PSA 62.82, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccc(Cl)cc4)cc3)[nH]c2c1
InChIKey: FDEFBOSEEQBRRE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.87, ALogP 4.95, HBA 3, HBD 1, PSA 62.82, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c(C)c1
InChIKey: IOQRDDFFTPPPRL-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.51, ALogP 4.84, HBA 7, HBD 1, PSA 86.09, QED 0.43
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1
InChIKey: LUEDZZAVDWTYCT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.51, ALogP 4.84, HBA 7, HBD 1, PSA 86.09, QED 0.43
Compound (SMILES): CC(C)[C@@H]1COC[C@H](C2(OC(=O)N3CC4CCC(C3)N4)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SEUYCXXZPFOTNT-RRIIRSAJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 498.05, ALogP 2.86, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1cc(Br)cc(/C(=N\NC(N)=S)c2cccc(Br)c2)c1
InChIKey: ZXEGBMMMBHALFV-MOHJPFBDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.4
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cccc(Br)c1O
InChIKey: LLROGRLFDHYAOS-PDGQHHTCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.14, ALogP 3.5, HBA 3, HBD 3, PSA 70.64, QED 0.4
Compound (SMILES): CN1CCN(C2=CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1
InChIKey: OFBOOQQXKXQESS-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.77, ALogP 1.34, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CN1CCN(C2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: ONAQJGRRARBKCY-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.23, ALogP 1.87, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CN1C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2Cl)N(C)C1=O
InChIKey: INOUFPKRGMZKSK-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium accumulation assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 349.74, ALogP 2.34, HBA 2, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cc1)c1ccccc1
InChIKey: RXAIRCMUTATKEJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 408.38, ALogP 5.21, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): O=C(Nc1ccncc1)c1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cc1
InChIKey: KPTZGFDAYXZNMA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 409.37, ALogP 4.6, HBA 5, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): CCN(CC)C(=O)Cn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIKey: UXFYWGIBVQBLMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 455.56, ALogP 4.3, HBA 6, HBD 1, PSA 80.12, QED 0.51
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CC(=O)N1CCOCC1
InChIKey: ORAQHOZUILIMLK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 469.54, ALogP 3.29, HBA 7, HBD 1, PSA 89.35, QED 0.56