lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(C(=O)c2c(Oc3ccccc3)n(-c3ccccc3)c3ccccc23)CCN1
InChIKey: GSIZMJLYFZTHCQ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 411.51, ALogP 4.86, HBA 4, HBD 1, PSA 46.5, QED 0.52
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4ccoc34)n2)c1
InChIKey: ZAARSQMNTKRNDW-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 414.87, ALogP 4.77, HBA 7, HBD 2, PSA 97.12, QED 0.49
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ccoc34)n2)c1
InChIKey: URINSIYUETWWNG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 380.43, ALogP 4.11, HBA 7, HBD 2, PSA 97.12, QED 0.54
Compound (SMILES): O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC2(CC(NS(=O)(=O)C(F)(F)F)C2)C1
InChIKey: OSJLIPOHUSWCQJ-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 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 595.62, ALogP 3, HBA 7, HBD 1, PSA 122.62, QED 0.44
Compound (SMILES): Cn1c(S(=O)(=O)c2ccccc2F)c(S(=O)(=O)N2CCC(CNS(=O)(=O)C(F)(F)F)CC2)c2ccccc21
InChIKey: LVWRYJJNZXHGFG-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 597.63, ALogP 2.99, HBA 7, HBD 1, PSA 122.62, QED 0.42
Compound (SMILES): O=S(=O)(c1ccccc1F)c1occc1S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1
InChIKey: XKKNKIBIQWFHOB-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 534.53, ALogP 2.09, HBA 7, HBD 1, PSA 130.83, QED 0.54
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: OSKOFHMVTLJAQQ-XWEVEMRCSA-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 = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 527.75, ALogP 6.4, HBA 5, HBD 2, PSA 92.7, QED 0.25
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3cccc(F)c3)C3CCN(CC(F)F)CC3)C[C@H]2C1
InChIKey: LLEJRCRDMYBLEH-MAOIWGCQSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 529.65, ALogP 4.39, HBA 5, HBD 0, PSA 52.57, QED 0.51
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(S(=O)(=O)C4CC4)CC3)C[C@H]2C1
InChIKey: OKWRNIKRTHZKHI-XFAILSGYSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 551.76, ALogP 3.48, HBA 6, HBD 0, PSA 86.71, QED 0.5
Compound (SMILES): CO[C@H](C[C@H](CCN1CCCC(Cc2ccc(F)cc2)C1)C(=O)NO)c1ccc(F)cc1
InChIKey: ONYBLJQFZWDCRC-QYNLNAJJSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 446.54, ALogP 4.51, HBA 4, HBD 2, PSA 61.8, QED 0.42
Compound (SMILES): CO[C@H](C[C@H](CCN1CCNCC1)C(=O)NO)c1ccc(F)cc1
InChIKey: BCEMHAQELQNZTQ-GOEBONIOSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 339.41, ALogP 1.32, HBA 5, HBD 3, PSA 73.83, QED 0.49
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: BLPOEPDZMVJBHQ-JAIQZWGSSA-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 515.42, ALogP 5.67, HBA 6, HBD 0, PSA 94.27, QED 0.17
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(F)c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: MRKAISDULXDSJR-JAIQZWGSSA-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 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 488.41, ALogP 5.9, HBA 4, HBD 0, PSA 51.13, QED 0.32
Compound (SMILES): CC(=O)N[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)C(C3)C2
InChIKey: KQHQICQDJAXTIW-WIOLGDMUSA-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 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.54, ALogP 2.81, HBA 5, HBD 2, PSA 96.97, QED 0.73
Compound (SMILES): COC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)C(C3)C2
InChIKey: CGSHFENLIUWZEB-XSYIMLOLSA-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 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 422.52, ALogP 3.09, HBA 6, HBD 1, PSA 94.17, QED 0.55
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc2ccccc2c1
InChIKey: HVPCZZNYFVJIQI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged 15-LOX-1 I417A mutant expressed in sf9 cells using arachidonic acid or linoleic acid as substrate by UV-Visible spectrophotometric analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 450.52, ALogP 6, HBA 6, HBD 0, PSA 65.22, QED 0.19
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cc2ccccc2o1
InChIKey: ZJCRSXLZUQPWCS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 440.48, ALogP 5.59, HBA 7, HBD 0, PSA 78.36, QED 0.2
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccco2)o1)c1ccc(F)cc1
InChIKey: OCISBYRFPWWMQL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.35, ALogP 3.42, HBA 7, HBD 0, PSA 78.36, QED 0.39
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccs2)o1)c1ccc(F)cc1
InChIKey: DATIAPBYKVSBBH-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 374.42, ALogP 3.89, HBA 7, HBD 0, PSA 65.22, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1cnc2c(c1)nc(NC(=O)c1cccc(C#N)c1)n2CCCOC
InChIKey: PBQKZMKKBVIHOG-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 434.5, ALogP 3.07, HBA 7, HBD 1, PSA 113.14, QED 0.52
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N(C)C(C)C)cnc21
InChIKey: YQGFFJMUXUICQH-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 434.5, ALogP 3.07, HBA 7, HBD 1, PSA 113.14, QED 0.55
Compound (SMILES): CN(C)CCCC(O)(c1ccccc1)c1cccc(OCCc2cccc(-c3ccc(C(=O)O)cc3)c2)c1
InChIKey: WFNGHARBPPOEQT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 by fluorescence polarization assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 509.65, ALogP 6.25, HBA 4, HBD 2, PSA 70, QED 0.24
Compound (SMILES): C=Cc1c(-c2ccnc(N)n2)[nH]c(-c2ccccc2)c1C(N)=O
InChIKey: KUKGQSQHGRRSOH-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 1146 nM (pChEMBL 5.940000057220459)
Descriptors: MW 305.34, ALogP 2.46, HBA 4, HBD 3, PSA 110.68, QED 0.69
Compound (SMILES): NC(=O)c1c(-c2ccccc2)[nH]c(-c2ccnc(N)n2)c1Cl
InChIKey: PSNUHTHUWXIRLT-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 313.75, ALogP 2.47, HBA 4, HBD 3, PSA 110.68, QED 0.69
Compound (SMILES): CNC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: FKOYPJWDEVSEKO-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 2.08, HBA 4, HBD 3, PSA 96.69, QED 0.69
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CC1
InChIKey: YSSBTWFASLVAGY-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at GluR1 expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced current at -60mV holding potential by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.65, ALogP 1.67, HBA 5, HBD 5, PSA 108.28, QED 0.23
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCCC1
InChIKey: UIRMNVOEQMAKFM-DEOSSOPVSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at GluR1 expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced current at -60mV holding potential by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 465.73, ALogP 2.84, HBA 5, HBD 5, PSA 108.28, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: ZXMXAOYWSLZLQM-MCOVPRHSSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HT-29 cells assessed as inhibition of agonist-induced calcium mobilization
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 548.73, ALogP 4.78, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): CCCCc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: VPAPXCBKEQELKC-OAQYLSRUSA-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 387.43, ALogP 3.66, HBA 4, HBD 1, PSA 67.92, QED 0.79
Compound (SMILES): COCCC/C=C/c1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: OFPOWFKJFLXISF-KURNWNDPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.47, ALogP 3.76, HBA 5, HBD 1, PSA 77.15, QED 0.62
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CCO)c2)N=C1N
InChIKey: CFBIDEYPDUUIGT-XGLIRFAXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.41, ALogP 2.71, HBA 5, HBD 2, PSA 88.15, QED 0.75
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: RSGXPXYCPXXANJ-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 = 1751 nM (pChEMBL 5.760000228881836)
Descriptors: MW 545.71, ALogP 3.62, HBA 6, HBD 2, PSA 100.67, QED 0.33
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)c(OC)cc1-c1ccccc1
InChIKey: TWSMBNBBXDQFQK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 388.47, ALogP 3.79, HBA 6, HBD 2, PSA 96.28, QED 0.66
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(-c2ccccn2)cn1
InChIKey: IHWKYASJAJITBL-MSGZWQTISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of high affinity TRAP form human platelet PAR1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 475.59, ALogP 4.89, HBA 6, HBD 1, PSA 90.41, QED 0.62
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(Cl)(Cl)Cl
InChIKey: CVKCDJDKFLODQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.62, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): CCC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: BARMYQHAEVRRFP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 322.29, ALogP 4.21, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): O=C(Oc1cc(F)c(F)cc1F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: RFYCGFKOGLYZKJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 342.28, ALogP 4.35, HBA 3, HBD 1, PSA 54.98, QED 0.33
Compound (SMILES): Br.COc1ccc2cc(-c3ccc(C4(O)CN5CCCCC5CO4)cc3)ccc2c1
InChIKey: FWHIYBLMJJCGDW-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as [3H] FPP to squalene conversion level after 10 mins by scintillation counting
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 389.5, ALogP 4.55, HBA 4, HBD 1, PSA 41.93, QED 0.71
Compound (SMILES): Br.COc1ccc2cc(-c3ccc(C4(O)CN(C)C5CCCCC5O4)cc3)ccc2c1
InChIKey: KTBMNCDXEKSNRJ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as [3H] FPP to squalene conversion level after 10 mins by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 403.52, ALogP 4.93, HBA 4, HBD 1, PSA 41.93, QED 0.67
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)CCCc2ccccc2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: FIFNPHPDWWLWRE-HKBQPEDESA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antiandrogen activity against androgen receptor in androgen-dependent mouse SC3 cells assessed as inhibition of testosterone-induced cell proliferation by WST1 assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 560.78, ALogP 7.14, HBA 5, HBD 2, PSA 75.99, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(O)c(OC)c3c[n+]1CC2.O=C([O-])C(F)(F)F
InChIKey: CSWPZGWKRPVJCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 96500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 338.38, ALogP 3.08, HBA 4, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): COc1cc2c[n+]3c(cc2cc1O)-c1cc(OC)c(OC)cc1CC3.O=C([O-])C(F)(F)F
InChIKey: ZMWCVHBJNQCFCL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 97600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 338.38, ALogP 3.08, HBA 4, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)C[C@H](c2ccc4ccc(C(=N)N)cc4c2)N3S(=O)(=O)CC(=O)O)CC1
InChIKey: QAMUTWCSNLVAPY-AREMUKBSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 549.65, ALogP 3.48, HBA 6, HBD 4, PSA 160.87, QED 0.26
Compound (SMILES): Nc1nccc2ccc(C(=O)N[C@@H](C(=O)N3CCN(c4ccncc4)CC3)c3ccccc3)cc12
InChIKey: MOHMVPZBVFUXAG-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 466.55, ALogP 3.03, HBA 6, HBD 2, PSA 104.45, QED 0.47
Compound (SMILES): CC1(C)C(=O)NN(Cc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc4ccccc34)c2)C1=O
InChIKey: OSBLOSVKWUYEJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluoroprobe binding assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 524.63, ALogP 5.37, HBA 5, HBD 3, PSA 108.36, QED 0.31
Compound (SMILES): COc1ccccc1-c1cn2c(-c3cccc(Cl)c3)c(CN)c(C)nc2n1
InChIKey: ZMMBJQQNUYVVPU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 after 15 mins by para-nitroaniline release assay
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 378.86, ALogP 4.49, HBA 5, HBD 1, PSA 65.44, QED 0.57
Compound (SMILES): COc1ccccc1-c1cn2c(-c3c(Cl)cccc3Cl)c(CN)c(C)nc2n1
InChIKey: MNHKEFANVUMARF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 after 15 mins by para-nitroaniline release assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 413.31, ALogP 5.15, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(C3(O)CCNCC3C(=O)N(Cc3cccc(C)c3C)C3CC3)cc2)c(Cl)c1
InChIKey: BUELDWWCLYPLID-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 597.58, ALogP 6.36, HBA 5, HBD 2, PSA 71.03, QED 0.27
Compound (SMILES): CC(C)N1CCN(C(=O)c2cccc3[nH]cc(CN4CCOCC4)c23)CC1
InChIKey: SCKIFQBBOQLHIA-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 370.5, ALogP 2.17, HBA 4, HBD 1, PSA 51.81, QED 0.9
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc3[nH]cc(CN4CCCCC4)c3c2)CC1
InChIKey: YCVZDHTUWRUCBR-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 368.53, ALogP 3.32, HBA 3, HBD 1, PSA 42.58, QED 0.9
Compound (SMILES): CCNC(=O)[C@H]1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIKey: XEGOLLHFEQVDHJ-SAHWJRBASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 502.5, ALogP 5.83, HBA 3, HBD 2, PSA 50.36, QED 0.47
Compound (SMILES): CCNC(=O)[C@@H]1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIKey: XEGOLLHFEQVDHJ-SEPYTNNBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 502.5, ALogP 5.83, HBA 3, HBD 2, PSA 50.36, QED 0.47
Compound (SMILES): CSc1nnc(Cc2nc(-c3ccccc3)no2)n1CCCn1ccnc1
InChIKey: NVCFTSHIXHWQOH-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.47, ALogP 2.93, HBA 9, HBD 0, PSA 87.45, QED 0.43
Compound (SMILES): CC1(C)CN(C(=O)c2c(Oc3ccccc3)n(-c3ccccc3)c3ccccc23)CCN1
InChIKey: WYVWWKFTKSWUPN-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 425.53, ALogP 5.25, HBA 4, HBD 1, PSA 46.5, QED 0.49
Compound (SMILES): O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CCNCC1Cc1ccccc1
InChIKey: NFNTVHLRWPVORV-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 487.6, ALogP 6.08, HBA 4, HBD 1, PSA 46.5, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4c3OCC4)n2)c1
InChIKey: QAUBUHQKFKUNIZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 382.45, ALogP 3.3, HBA 7, HBD 2, PSA 93.21, QED 0.7
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ncoc34)n2)c1
InChIKey: KZCPXMFKBLMRRN-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 381.42, ALogP 3.51, HBA 8, HBD 2, PSA 110.01, QED 0.54
Compound (SMILES): O=C(CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1)c1ccccc1
InChIKey: JSGOGYGMXBZBNI-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 517.68, ALogP 5.4, HBA 10, HBD 1, PSA 87.14, QED 0.24
Compound (SMILES): O=C(CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1)NCc1ccccc1
InChIKey: WKRLJPBFROHPMS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 546.73, ALogP 4.83, HBA 10, HBD 2, PSA 99.17, QED 0.29
Compound (SMILES): O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC2(CC1)CN(S(=O)(=O)C(F)(F)F)C2
InChIKey: FVGRTMVTEUAEQW-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 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 595.62, ALogP 2.95, HBA 7, HBD 0, PSA 113.83, QED 0.42
Compound (SMILES): O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CC(CCNS(=O)(=O)C(F)(F)F)C1
InChIKey: UMXAURUROZGBQN-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 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 569.58, ALogP 2.47, HBA 7, HBD 1, PSA 122.62, QED 0.42
Compound (SMILES): O=S(=O)(c1ccccc1F)c1ncccc1S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1
InChIKey: LAMCHEDTFNJHQD-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 545.56, ALogP 1.89, HBA 7, HBD 1, PSA 130.58, QED 0.53
Compound (SMILES): O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccn1)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1
InChIKey: JHALBSDIEUJFLE-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 566.61, ALogP 2.11, HBA 8, HBD 1, PSA 135.51, QED 0.46
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CNC[C@@H]1c1ccc(F)cc1
InChIKey: WBJOWPKXMMRTNL-MOPGFXCFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human neurokinin NK1 receptor expressed in CHO cell
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 476.44, ALogP 5.35, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)NCCO)C[C@@H]1c1ccc(F)cc1
InChIKey: PIHZJNQJQFTRFE-RTWAWAEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human neurokinin NK1 receptor expressed in CHO cell
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 563.51, ALogP 4.77, HBA 3, HBD 2, PSA 72.88, QED 0.5
Compound (SMILES): CSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1
InChIKey: FTFDOZLQPLTYBX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 343.44, ALogP 3.35, HBA 8, HBD 2, PSA 83.79, QED 0.55
Compound (SMILES): Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: SBNVERXJWAXIID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 311.37, ALogP 2.94, HBA 7, HBD 2, PSA 83.79, QED 0.61
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)c1
InChIKey: ZZJKLZVQEWRMEE-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 375.35, ALogP 5.71, HBA 3, HBD 1, PSA 51.47, QED 0.64
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3cc(F)cc(F)c3)C3CCN(CC(F)F)CC3)C[C@H]2C1
InChIKey: HIEMJINKLJLCCH-XZQOPNAISA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 547.64, ALogP 4.53, HBA 5, HBD 0, PSA 52.57, QED 0.46
Compound (SMILES): CCS(=O)(=O)N1CCC(C(CCN2C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C2)c2ccccc2)CC1
InChIKey: QKGLJRWKELQVMG-ZVBBVAIHSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 539.75, ALogP 3.33, HBA 6, HBD 0, PSA 86.71, QED 0.51
Compound (SMILES): CO[C@H](C[C@H](CCN1CCN(c2ccccc2)CC1)C(=O)NO)c1ccc(F)cc1
InChIKey: ZZNBKKHTPFWBIA-SIKLNZKXSA-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 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.51, ALogP 3.24, HBA 5, HBD 2, PSA 65.04, QED 0.49
Compound (SMILES): CO[C@H](C[C@H](CCN1CCN(Cc2ccccc2)CC1)C(=O)NO)c1ccc(F)cc1
InChIKey: BUAQHXYXWQNBFC-JTHBVZDNSA-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 429.54, ALogP 3.23, HBA 5, HBD 2, PSA 65.04, QED 0.45
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Cl)c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: RXMIDYSXVHDUAL-JAIQZWGSSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 504.87, ALogP 6.42, HBA 4, HBD 0, PSA 51.13, QED 0.29
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(I)c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: XPVPYSHGMNYJDR-JAIQZWGSSA-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 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 596.32, ALogP 6.37, HBA 4, HBD 0, PSA 51.13, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](CO)(C4)C3)C1
InChIKey: OMHBDFLGWZXMSG-UUFXQWAESA-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 394.51, ALogP 2.91, HBA 5, HBD 2, PSA 88.1, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(C)(C)O)(C4)C3)C1
InChIKey: ZCQXBBVNHQBPQI-BRSYGMCKSA-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 422.57, ALogP 3.69, HBA 5, HBD 2, PSA 88.1, QED 0.72
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccc2[nH]ccc12
InChIKey: QAGFDTOVQKCZRK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 439.5, ALogP 5.32, HBA 6, HBD 1, PSA 81.01, QED 0.23
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cc2ccccc2s1
InChIKey: DEFCRCHSGYRKLO-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 456.55, ALogP 6.06, HBA 7, HBD 0, PSA 65.22, QED 0.18
Compound (SMILES): COc1ccccc1-c1nnc(SCC#CCOC(=O)c2ccc(F)cc2)o1
InChIKey: KRODTTQINRPALR-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 398.42, ALogP 3.84, HBA 7, HBD 0, PSA 74.45, QED 0.35
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCCC[C@H]3C)cnc21
InChIKey: RSUUBVNWOXRKNO-QGZVFWFLSA-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 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 460.54, ALogP 3.61, HBA 7, HBD 1, PSA 113.14, QED 0.54
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCCC[C@@H]3C)cnc21
InChIKey: RSUUBVNWOXRKNO-KRWDZBQOSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.54, ALogP 3.61, HBA 7, HBD 1, PSA 113.14, QED 0.54
Compound (SMILES): CN(C)CCCC(O)(c1ccccc1)c1cccc(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)c1
InChIKey: ZEADEHHKYWFCSR-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 by fluorescence polarization assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 495.62, ALogP 6.21, HBA 4, HBD 2, PSA 70, QED 0.26
Compound (SMILES): CN(C)CCCC(O)(c1ccccc1)c1cccc(OCc2ccc(-c3ccc(C(=O)O)cc3)cc2)c1
InChIKey: NHAWCIYWXIMWEF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 by fluorescence polarization assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 495.62, ALogP 6.21, HBA 4, HBD 2, PSA 70, QED 0.26
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: KXXBJORBAZATQM-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 2.86, HBA 4, HBD 3, PSA 96.69, QED 0.69
Compound (SMILES): Nc1nccc(-c2cc(C(=O)NCc3ccccc3)c(-c3ccccc3)[nH]2)n1
InChIKey: HFDUDAHRBMJHFD-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 3.65, HBA 4, HBD 3, PSA 96.69, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(N)=O
InChIKey: SHJOTAYYSOIKMD-NOLJZWGESA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 receptor in HEK293 cells assessed as induction of intracellular calcium release
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 378.47, ALogP 1.76, HBA 5, HBD 3, PSA 127.32, QED 0.6
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CCCO)c2)N=C1N
InChIKey: AVTLPQHFOWVUGZ-XRRIUQSZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.44, ALogP 3.1, HBA 5, HBD 2, PSA 88.15, QED 0.65
Compound (SMILES): C#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: SFYRCFTWDHROKH-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 355.34, ALogP 2.3, HBA 4, HBD 1, PSA 67.92, QED 0.86
Compound (SMILES): CCCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F
InChIKey: GASOVDDSXLJYME-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 429.44, ALogP 3.92, HBA 4, HBD 1, PSA 67.92, QED 0.73
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CCCCF)c2)N=C1N
InChIKey: ZSIZOKHLIKKQIV-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.41, ALogP 3.56, HBA 4, HBD 1, PSA 67.92, QED 0.43
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: HRZCRLOCDHAARI-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 = 5412 nM (pChEMBL 5.269999980926514)
Descriptors: MW 518.64, ALogP 3.32, HBA 6, HBD 2, PSA 106.66, QED 0.39
Compound (SMILES): COc1cc(-c2ccccc2)ccc1C(C)C#Cc1c(C)nc(N)nc1N
InChIKey: DATCFVVEPPDLRQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): Oc1nc(NCc2ccc3cc[nH]c3c2)nc(Nc2ccccc2-c2ccccc2)n1
InChIKey: CXDPPFXZWJCKEO-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 408.47, ALogP 5.08, HBA 6, HBD 4, PSA 98.75, QED 0.31
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(-c2cccnc2)cn1
InChIKey: YXYKXUCJHCNGMK-ZOERXFPOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of high affinity TRAP form human platelet PAR1
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 475.59, ALogP 4.89, HBA 6, HBD 1, PSA 90.41, QED 0.62
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIKey: FKRRGAJQEMJONC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 316.36, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): C[C@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-QMMMGPOBSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): Br.CN1CCOC(O)(c2ccc(-c3ccc4ccccc4c3)cc2)C1
InChIKey: IPRSIALIZFJCGD-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as [3H] FPP to squalene conversion level after 10 mins by scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 319.4, ALogP 3.61, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: BQQWUPDASBWFAH-QPNUNLENSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antiandrogen activity against androgen receptor in androgen-dependent mouse SC3 cells assessed as inhibition of testosterone-induced cell proliferation by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.74, ALogP 6.31, HBA 5, HBD 2, PSA 75.99, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.O=C([O-])C(F)(F)F
InChIKey: VTKAIZPURDIHOT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 352.41, ALogP 3.38, HBA 4, HBD 0, PSA 40.8, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3cc(OC)c(OC)cc3c[n+]1CC2.O=C([O-])C(F)(F)F
InChIKey: KUZKREKOXDJDIQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 352.41, ALogP 3.38, HBA 4, HBD 0, PSA 40.8, QED 0.68
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)CC(/C=C/c2cc(C(=N)N)ccc2O)N3S(=O)(=O)CC(=O)O)CC1
InChIKey: QEANYZQLUDFOKO-IEOJQXRNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 541.63, ALogP 2.38, HBA 7, HBD 5, PSA 181.1, QED 0.25
Compound (SMILES): CS(=O)(=O)c1cc(F)ccc1N1CCN(C(=O)[C@H](NC(=O)c2ccc3ccnc(N)c3c2)c2ccccc2)CC1
InChIKey: GWAHRZFMBSFPNC-AREMUKBSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 561.64, ALogP 3.18, HBA 7, HBD 2, PSA 125.7, QED 0.37
Compound (SMILES): CNC(=O)CNC(=O)CNC(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: FHFCWFLIOALXPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluoroprobe binding assay
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 555.64, ALogP 3.56, HBA 6, HBD 5, PSA 146.25, QED 0.23
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(Cl)c(Cl)c3)c(CN)c(C)nc2n1
InChIKey: VOIZMTCGVKBUCQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 after 15 mins by para-nitroaniline release assay
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 413.31, ALogP 5.15, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): COc1ccccc1-c1cn2c(-c3cccc(F)c3)c(CN)c(C)nc2n1
InChIKey: STJFISCADFIYRS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 after 15 mins by para-nitroaniline release assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 362.41, ALogP 3.98, HBA 5, HBD 1, PSA 65.44, QED 0.6
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc3[nH]cc(CN4CCOCC4)c3c2)CC1
InChIKey: GVWSXZBXAUIGEV-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 370.5, ALogP 2.17, HBA 4, HBD 1, PSA 51.81, QED 0.9
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc3c(CN4CCCCC4)c[nH]c3c2)CC1
InChIKey: NAZKNCWBUXRZAC-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 368.53, ALogP 3.32, HBA 3, HBD 1, PSA 42.58, QED 0.9
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](C(=O)NC2CC2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IKROAVAVBXVDKX-XVTZWQNCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 514.51, ALogP 5.98, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@H](C(=O)NC2CC2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IKROAVAVBXVDKX-HOZJOUCCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 514.51, ALogP 5.98, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CCNC(CO)C1
InChIKey: XETRMXLOEGTCKH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.5, ALogP 3.83, HBA 5, HBD 2, PSA 66.73, QED 0.51
Compound (SMILES): O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CCCNCC1
InChIKey: HIHKIAUVGYPJEI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 411.51, ALogP 4.86, HBA 4, HBD 1, PSA 46.5, QED 0.52
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ocnc34)n2)c1
InChIKey: OLKHEIVNVLUUAG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 381.42, ALogP 3.51, HBA 8, HBD 2, PSA 110.01, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)N/C(=C\C(=O)OC)C(=O)O2
InChIKey: WXBACZWNJJYOIS-YFHOEESVSA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 311.32, ALogP 0.87, HBA 7, HBD 1, PSA 98.77, QED 0.5
Compound (SMILES): CCOC(=O)CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1
InChIKey: WEYJQZZTHMPTFU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 485.64, ALogP 4.08, HBA 11, HBD 1, PSA 96.37, QED 0.37
Compound (SMILES): O=C(CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1)Nc1ccccc1
InChIKey: WDAKHEMFXZKSPO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 532.7, ALogP 5.16, HBA 10, HBD 2, PSA 99.17, QED 0.3