lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1OCC(=O)c1ccc(F)cc1F
InChIKey: YQSUTKKEIQYKQE-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.32, ALogP 5.9, HBA 4, HBD 0, PSA 49.85, QED 0.4
Compound (SMILES): O=C(O)c1ccccc1C(=O)NCCO/C(S)=N\c1ccc(I)cc1
InChIKey: WFKJIKUXIOTYAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type reverse transcriptase (IIIB)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 470.29, ALogP 3.35, HBA 4, HBD 3, PSA 87.99, QED 0.2
Compound (SMILES): CC(=O)OCCN1C(=O)c2c(-c3ccc(C(=O)N(C)C)cc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIKey: DJWCSIZYTAGGQO-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration against human caspase-3
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 580.62, ALogP 1.78, HBA 9, HBD 0, PSA 143.49, QED 0.3
Compound (SMILES): CCC(C)N1Cc2c(N3CCN(C)CC3)nc3ccccc3c2C1=O
InChIKey: JVFCOYQBUSTUJO-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 338.46, ALogP 2.74, HBA 4, HBD 0, PSA 39.68, QED 0.86
Compound (SMILES): C[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: BQVZICWQBFTOJX-DJBRRKJBSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-341495 binding to membranes expressing recombinant human Metabotropic glutamate receptor 2
Measurement: Ki = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: GGKUJNMJJNAMPQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 524.65, ALogP 1.56, HBA 9, HBD 1, PSA 129.15, QED 0.5
Compound (SMILES): CC1(CC(=O)c2ccc(F)cc2F)C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O
InChIKey: VGNXKLSJMRNWSC-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.31, ALogP 5.85, HBA 3, HBD 0, PSA 57.69, QED 0.33
Compound (SMILES): CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3nnnc1c23
InChIKey: BIJBBTOMGWDEJN-JTFADIMSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immunodeficiency virus type 1 reverse transcriptase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 321.3, ALogP -2.49, HBA 11, HBD 4, PSA 155.14, QED 0.47
Compound (SMILES): O=C1C(CCSCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: YMTWBADQTPTCKF-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 471.41, ALogP 6.23, HBA 3, HBD 0, PSA 40.62, QED 0.3
Compound (SMILES): Cc1ccc2nc(C)ccc2c1
InChIKey: JJPSZKIOGBRMHK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 157.22, ALogP 2.85, HBA 1, HBD 0, PSA 12.89, QED 0.57
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21
InChIKey: YCXGDFGCNDASCM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 521.65, ALogP 2.22, HBA 8, HBD 1, PSA 124.22, QED 0.51
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc(OC)c1OC
InChIKey: FJSIXXPLIBJTLS-YIXHJXPBSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory concentration against recombinant Falcipain-2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 466.92, ALogP 5.91, HBA 5, HBD 2, PSA 85.89, QED 0.32
Compound (SMILES): C#CCN(C)C(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: UKRQFMMGNWQTFI-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 336.44, ALogP 2, HBA 4, HBD 0, PSA 39.68, QED 0.8
Compound (SMILES): Cc1c(Cl)nc2ccccc2c1C(=O)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: VRNGRBIMQBSIJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human acetylcholinesterase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 515.1, ALogP 7.42, HBA 4, HBD 2, PSA 66.91, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C2CCCCCCCCCOc3c(O)cccc3C(=O)N2)cc1
InChIKey: XAJNFGMYCCUBDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against human immunodeficiency virus 1 protease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 576.76, ALogP 4.72, HBA 7, HBD 3, PSA 125.4, QED 0.42
Compound (SMILES): CCCCCOC(=O)CCCCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: HPAZFYSQDMOFAK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 349.52, ALogP 4.37, HBA 3, HBD 1, PSA 55.4, QED 0.47
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](NCc2ccccc2)CN1
InChIKey: BSZLNUUYCDOKAG-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 298.39, ALogP 1.02, HBA 4, HBD 2, PSA 68.16, QED 0.87
Compound (SMILES): Cc1cc(C)oc(=O)c1
InChIKey: IXYLIUKQQQXXON-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 124.14, ALogP 1.26, HBA 2, HBD 0, PSA 30.21, QED 0.52
Compound (SMILES): CN1C(=O)CC[C@@H]1c1cccnc1
InChIKey: UIKROCXWUNQSPJ-SECBINFHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): O=C(CC1CCCCC1)Nc1ccccc1CO
InChIKey: IIPXVCYSUSMGQP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.34, ALogP 3.09, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CCCCCN(CCCCC)C(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: VDHUUIXPUOILDM-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 424.63, ALogP 5.12, HBA 4, HBD 0, PSA 39.68, QED 0.5
Compound (SMILES): CC(=O)OCCN1C(=O)c2c(-c3ccccc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIKey: MVLRENWOCUDNRK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration against human caspase-3
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 509.54, ALogP 2.08, HBA 8, HBD 0, PSA 123.18, QED 0.37
Compound (SMILES): CCCCCOC(=O)CCCNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: CCCOOYCRCFKOBH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 349.52, ALogP 4.22, HBA 3, HBD 1, PSA 55.4, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(S(C)(=O)=O)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LTMVOUKRDKXQBS-NPLJWMOXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 328.41, ALogP 1.09, HBA 4, HBD 1, PSA 80.47, QED 0.9
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccc3ccccc3c2Br)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: BFHSSSJPOOPPJC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 627.57, ALogP 5.42, HBA 7, HBD 0, PSA 95.12, QED 0.24
Compound (SMILES): O=C(O)CCSc1nc2ccccc2s1
InChIKey: DXSBAOMLHPFLMW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 239.32, ALogP 2.86, HBA 4, HBD 1, PSA 50.19, QED 0.83
Compound (SMILES): COc1ccc(C(=O)NC/C=C/CN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: KQBYIQCEQDXZFW-NSCUHMNNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK 293 cells
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.37, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CC(=O)OCCN1C(=O)c2c(Nc3ccc(F)c(Cl)c3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIKey: BPUFWEZRHBODTM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration against human caspase-3
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 576.99, ALogP 2.95, HBA 9, HBD 1, PSA 135.21, QED 0.33
Compound (SMILES): CSc1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: DCFFFJMUDLIOMX-NPLJWMOXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 296.41, ALogP 2.41, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): COc1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: SGORFKSXPNWXOK-NPLJWMOXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 280.34, ALogP 1.7, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): CCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)N(C)Cc1ccccc1
InChIKey: PEQGRVVQYBZVPO-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 402.54, ALogP 3.82, HBA 4, HBD 0, PSA 39.68, QED 0.65
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ACKJXXOVSOCBPX-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 578.81, ALogP 6.51, HBA 6, HBD 2, PSA 73.39, QED 0.2
Compound (SMILES): C=CCCCCC(NC(=O)c1cccc(O)c1OCC=C)C(O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: DYNLMGDLTIKXHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against human immunodeficiency virus 1 protease
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 574.74, ALogP 4.52, HBA 7, HBD 3, PSA 125.4, QED 0.18
Compound (SMILES): CCCCCOC(=O)CCCOC(=O)Nc1cccc(Cl)c1
InChIKey: KBZOLIHNFGIRTL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 327.81, ALogP 4.4, HBA 4, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): CC1(CCOCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O
InChIKey: PDLXYDNYMGGLJH-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.37, ALogP 5.9, HBA 3, HBD 0, PSA 49.85, QED 0.32
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](N)CN1
InChIKey: NLDRGYMMSSECLT-CIUDSAMLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 208.26, ALogP -0.81, HBA 4, HBD 2, PSA 82.15, QED 0.59
Compound (SMILES): Cc1oc(C)c(S(=O)(=O)Nc2cccs2)c1C(=O)O
InChIKey: BSKLZAJYYTUMBV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory constant against beta-lactamase AmpC from Escherichia coli
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 301.35, ALogP 2.46, HBA 5, HBD 2, PSA 96.61, QED 0.9
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)Cc2ccc(F)cc2)Cc2cc(C#N)ccc21
InChIKey: YQWVLANNJBATDL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 552.68, ALogP 3.11, HBA 7, HBD 1, PSA 111.33, QED 0.46
Compound (SMILES): N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)cc1Cl
InChIKey: IBCANTWOKYWQJY-DZKIICNBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 343.82, ALogP 1.87, HBA 5, HBD 2, PSA 91.95, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIKey: FNXMFQXYWREPFS-LZWSPWQCSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory concentration against recombinant Falcipain-2
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 411.29, ALogP 6.53, HBA 2, HBD 2, PSA 58.2, QED 0.37
Compound (SMILES): CC(=O)OCCN1C(=O)c2c(-c3cccnc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIKey: TWMNWGSXBLEMAX-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration against human caspase-3
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 510.53, ALogP 1.48, HBA 9, HBD 0, PSA 136.07, QED 0.36
Compound (SMILES): CCCCCOC(=O)CCCNC(=O)Oc1cccc(Cl)c1
InChIKey: BUFAWTGOTGWIEZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.81, ALogP 3.94, HBA 4, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1CCSC1
InChIKey: WCRLBFHWFPELKW-SFYZADRCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 202.32, ALogP 0.89, HBA 3, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: CMMZKVKOFJCEBC-VHJJOGJUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 250.32, ALogP 1.69, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): C[C@@H](c1ccccc1F)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: YIKBAOPIPKKWNF-JMHMRROLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 268.31, ALogP 1.83, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CCCCCCCCC1CCC(=O)O1
InChIKey: WGPCZPLRVAWXPW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 198.31, ALogP 3.44, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): O=C1Cc2ccccc2C1
InChIKey: UMJJFEIKYGFCAT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 132.16, ALogP 1.35, HBA 1, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): O=C(CCC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)c1ccc(F)cc1
InChIKey: IGOGKYHBWQTHGX-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 471.32, ALogP 5.71, HBA 3, HBD 0, PSA 57.69, QED 0.34
Compound (SMILES): Cc1onc(-c2ccccc2)c1CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1
InChIKey: UUXJPDYOJAJQGO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 579.69, ALogP 4.47, HBA 9, HBD 0, PSA 121.15, QED 0.26
Compound (SMILES): O=c1oc2ccccc2c2c1C1CC(c3ccc(-c4ccccc4)cc3)(Oc3ccccc31)O2
InChIKey: FUHAAUIXPRKRIG-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q6B4J2
Assay: Inhibitory concentration against beef liver Vitamin K epoxide reductase (vitamin K 2,3-epoxide reductase)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.49, ALogP 6.62, HBA 4, HBD 0, PSA 48.67, QED 0.29
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)c1
InChIKey: ZIPBOELTGXWWIT-JLHYYAGUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 309.41, ALogP 4.64, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1
InChIKey: KRLOIZLELVZKIX-VGOFMYFVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 309.41, ALogP 4.64, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: UHTBTQXKSDOFPM-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 394.45, ALogP 2.53, HBA 5, HBD 2, PSA 100.79, QED 0.69
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: QZSREUCSURXFLY-WAMOPIEASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 344.41, ALogP 3.49, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(F)c(C)c1)N2
InChIKey: MMLRFWSQUZRITP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to rat cerebral cortex norepinephrine transporter
Measurement: IC50 = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C1C(CCOCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: CRHLZQOANCPAFQ-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 455.34, ALogP 5.51, HBA 3, HBD 0, PSA 49.85, QED 0.35
Compound (SMILES): O=C(CCCCC(=O)NNC(=O)COc1ccccc1)NNC(=O)COc1ccccc1
InChIKey: JRJOEGZZOWPWDI-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 442.47, ALogP 1, HBA 6, HBD 4, PSA 134.86, QED 0.3
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCO
InChIKey: LGJXOPCLIQGFGI-WAYWQWQTSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.41, ALogP 3.26, HBA 6, HBD 1, PSA 66.38, QED 0.69
Compound (SMILES): Oc1ccc(-c2ccc3c(Cl)c(O)ccc3c2)cc1
InChIKey: YHEHVRSGKUYDON-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 270.71, ALogP 4.57, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): Oc1ccc(-c2ccc3c(Br)c(O)ccc3c2)cc1
InChIKey: IPBYYNRPJBGKET-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 315.17, ALogP 4.68, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): Oc1ccc(-c2cc(F)c3c(Cl)c(O)ccc3c2)cc1F
InChIKey: DXLDXLIYYQFLKD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 306.69, ALogP 4.85, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): COCC(COC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23
InChIKey: KGRZFTNWJXLMEH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.91, ALogP 3.88, HBA 6, HBD 0, PSA 63.31, QED 0.62
Compound (SMILES): CCOC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: XDRFESVRHDQWCN-YVECIDJPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 314.38, ALogP 0.53, HBA 5, HBD 3, PSA 104.73, QED 0.59
Compound (SMILES): COC[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: FMRMOLWDVYYTRJ-WUHRBBMRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 286.37, ALogP 0.61, HBA 4, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3ccc(F)c(C(=O)NOC)c3)c2c1C(C)C
InChIKey: JSXFHBHQIRBKOO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.43, ALogP 3.2, HBA 8, HBD 2, PSA 106.85, QED 0.45
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nc(C)no4)c(C(C)C)c23)c(F)cc1F
InChIKey: PFPXVMRFOYULPT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 443.41, ALogP 3.52, HBA 9, HBD 2, PSA 119.47, QED 0.43
Compound (SMILES): Oc1ccc(-c2ccc3c(Cl)c(O)ccc3c2)c(Cl)c1
InChIKey: LSVPDXDJCFTDSL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 305.16, ALogP 5.22, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(OC)c2)cc1
InChIKey: XWSBOTOJAPKMGC-MHZLTWQESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 456.59, ALogP 5.63, HBA 3, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: NDSRVEVPEHGDQY-FWIHLOJWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 282.38, ALogP 1.54, HBA 3, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C=C(C)C
InChIKey: WBTMMKGCGSQAPB-LXTVHRRPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory constant against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 296.41, ALogP 1.93, HBA 3, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): CC(C)CN[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: YWVMACLMOFHBBY-MUUNZHRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 573.63, ALogP 5.89, HBA 5, HBD 2, PSA 47.61, QED 0.27
Compound (SMILES): CC(CO)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GBDKABQMLPYTIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.81, ALogP 3.76, HBA 3, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(/C(=C/C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2)cc1
InChIKey: ROADTDRCYJEJDF-PTGBLXJZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.52, ALogP 5.83, HBA 3, HBD 1, PSA 47.56, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: QDCXEVPVABTQSO-FPYGCLRLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 349.31, ALogP 4.13, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CC(O)C(=O)N/C(=C\c1ccc(Oc2ccccc2I)cc1)C(=O)O
InChIKey: FOKZWUBBPCJDNY-GDNBJRDFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 453.23, ALogP 3.01, HBA 4, HBD 3, PSA 95.86, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)CCCC3)cc1
InChIKey: YHWOIWRKZSFZLR-XNTDXEJSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 333.48, ALogP 5.51, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(I)cc1
InChIKey: CYYIBMGIJWXZEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type reverse transcriptase (IIIB)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 452.27, ALogP 3.3, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): Oc1ccc2cc(-c3ccccc3)ccc2c1
InChIKey: PZOXFBPKKGTQDZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 220.27, ALogP 4.21, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): Oc1ccc(-c2ccc3ccc(O)cc3c2)cc1
InChIKey: NSCZTZNRMFWAIY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Oc1ccc2cc(-c3cc(F)c(O)c(F)c3)ccc2c1
InChIKey: DZGRIHNLLUZLTL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 272.25, ALogP 4.2, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCl
InChIKey: MZVTUWYHKLEXBR-WAYWQWQTSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 378.85, ALogP 4.51, HBA 5, HBD 0, PSA 46.15, QED 0.47
Compound (SMILES): CCCC(CCC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23
InChIKey: DPSFPAPTSNUCQQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.96, ALogP 6.19, HBA 4, HBD 0, PSA 44.85, QED 0.49
Compound (SMILES): Oc1ccc(-c2cc(Cl)c3cc(O)ccc3c2)cc1
InChIKey: IVJIWGTXXHDRCU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 270.71, ALogP 4.57, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): C=Cc1cc(O)cc2ccc(-c3ccc(O)c(F)c3)cc12
InChIKey: KGKCPICEWFIBAD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 280.3, ALogP 4.7, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCc1cc(O)cc2ccc(-c3ccc(O)c(F)c3)cc12
InChIKey: QYUUNIHMDGHUKF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 282.31, ALogP 4.62, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCCCC5)cc4)sc23)c(Cl)cc1Cl
InChIKey: GLMNUWUOAPJPMZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 523.49, ALogP 7.88, HBA 6, HBD 1, PSA 61.18, QED 0.28
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3cccc(C(=O)NOC)c3)c2c1C(C)C
InChIKey: LURXYGPJYWRADP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 397.44, ALogP 3.06, HBA 8, HBD 2, PSA 106.85, QED 0.47
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCC4CCCO4)c(C(C)C)c23)c(F)cc1F
InChIKey: XYGDYCMPYIUPHS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 504.49, ALogP 3.89, HBA 9, HBD 3, PSA 128.11, QED 0.39
Compound (SMILES): CCCCNCc1ccc(-c2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3s2)cc1
InChIKey: ZXHOZPKLIGJOGN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 511.48, ALogP 7.78, HBA 6, HBD 2, PSA 69.97, QED 0.22
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccsc4CN4CCN(C)CC4)sc23)c(Cl)cc1Cl
InChIKey: QLSJJBDKMGOVET-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 544.53, ALogP 6.7, HBA 8, HBD 1, PSA 64.42, QED 0.29
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CS(C)(=O)=O)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: PLKAJXMYXBXIGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 521.51, ALogP 2.76, HBA 11, HBD 2, PSA 153.61, QED 0.33
Compound (SMILES): CCC(=O)NCc1cc2c(OC)cccc2n1S(=O)(=O)c1ccccc1
InChIKey: JUQRTIXIBNGZLP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to human melatonin receptor type 1A (MT1) expressed in NIH3T3 rat fibroblast cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 372.45, ALogP 2.91, HBA 5, HBD 1, PSA 77.4, QED 0.72
Compound (SMILES): COc1cc(O)ccc1-c1ccc2cc(O)ccc2c1
InChIKey: TWSSGPRRAGPVKD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 266.3, ALogP 3.93, HBA 3, HBD 2, PSA 49.69, QED 0.74
Compound (SMILES): N#Cc1cc(-c2cc(F)c(O)cc2F)cc2ccc(O)cc12
InChIKey: FFUQBLRMMDTIAJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 297.26, ALogP 4.07, HBA 3, HBD 2, PSA 64.25, QED 0.71
Compound (SMILES): N#Cc1cc(-c2c(F)cc(O)cc2F)cc2ccc(O)cc12
InChIKey: SBOATZBNXFFCER-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 297.26, ALogP 4.07, HBA 3, HBD 2, PSA 64.25, QED 0.71
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CCN5CCN(C)CC5)cc4)sc23)c(Cl)cc1Cl
InChIKey: REVUKULBOQJYPK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 552.53, ALogP 6.68, HBA 7, HBD 1, PSA 64.42, QED 0.28
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC(C)C)c(F)cc3F)c2c1C(C)C
InChIKey: JHEIWNWUGUUWSN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 461.47, ALogP 4.12, HBA 8, HBD 2, PSA 106.85, QED 0.38
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(C)C)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: VLXIXYDIKYYMAQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 471.47, ALogP 4.34, HBA 9, HBD 2, PSA 119.47, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(=O)Nc1cccc2c1N[C@@H](Cc1ccc(O)cc1)C(=O)N(CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C2
InChIKey: FCBNQQYROIUIDI-FRVSISGFSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from angiotensin II receptor type 2 in pig uterus myometrium
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1008.1
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)Nc1cccc2c1N[C@@H](Cc1ccc(O)cc1)C(=O)N(CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C2
InChIKey: HUIQDWWWVJBGMR-GCPQPQEISA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from angiotensin II receptor type 2 in pig uterus myometrium
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 908.97, ALogP 0.26, HBA 12, HBD 10, PSA 318.58, QED 0.06
Compound (SMILES): CC(CCO)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UVFIJTYAZWJSFV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 374.84, ALogP 4.15, HBA 3, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): NC(=O)C1(c2cccc(Sc3ccc(Cn4cccc4)cc3)c2)CCOCC1
InChIKey: VIIMIHGRUTXXBD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase mediated LTB4 synthesis in A-23187 simulated human whole blood
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 392.52, ALogP 4.22, HBA 4, HBD 1, PSA 57.25, QED 0.68
Compound (SMILES): CCCC(CCC)N1CCc2nn(-c3ccc(Cl)cc3Cl)c3nc(C)cc1c23
InChIKey: HJLNASIDHYJLFM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 417.38, ALogP 6.37, HBA 4, HBD 0, PSA 33.95, QED 0.47
Compound (SMILES): O=C(O)CCCC(=O)N/C(=C\c1ccc(Oc2ccccc2I)cc1)C(=O)O
InChIKey: IHKORQUJPBOIHN-VBKFSLOCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 495.27, ALogP 3.88, HBA 4, HBD 3, PSA 112.93, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(/C(=C/C(=O)Nc2ccc3c(c2)OCCO3)c2cccnc2)cc1
InChIKey: VGHIZBDGRLEHKV-JWGURIENSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 414.51, ALogP 5.22, HBA 4, HBD 1, PSA 60.45, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)c(C(=O)O)c1
InChIKey: WCSIGIOEZOCRAG-WEVVVXLNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 381.43, ALogP 4.11, HBA 4, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): CCc1ccc2ccccc2c1
InChIKey: RJTJVVYSTUQWNI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 156.23, ALogP 3.4, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): Oc1ccc2cc(-c3cc(F)c(O)c(F)c3)ccc2c1Cl
InChIKey: AHELSLCUIPWEII-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 306.69, ALogP 4.85, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Cc1c(O)cc(C#N)c2cc(-c3ccc(O)c(F)c3)ccc12
InChIKey: NLFHVYVHJAOOCP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 293.3, ALogP 4.24, HBA 3, HBD 2, PSA 64.25, QED 0.71
Compound (SMILES): N#Cc1cc(O)c(Cl)c2ccc(-c3ccc(O)cc3)cc12
InChIKey: PEONKJNVFIKXTH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 295.73, ALogP 4.44, HBA 3, HBD 2, PSA 64.25, QED 0.7
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCNCC5)cc4)sc23)c(Cl)cc1Cl
InChIKey: OHLKZUDLMAFIQI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 524.48, ALogP 6.3, HBA 7, HBD 2, PSA 73.21, QED 0.31
Compound (SMILES): CCOc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCN(C)CC5)c4)sc23)c(Cl)cc1Cl
InChIKey: CHFMVOVWMVEJEK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 558.56, ALogP 7.09, HBA 8, HBD 1, PSA 64.42, QED 0.26
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CC(F)(F)F)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: KNCMFVBGBJGBGI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 kinase activity
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 511.41, ALogP 4.32, HBA 9, HBD 2, PSA 119.47, QED 0.28
Compound (SMILES): OCCCCn1cnc2c(O)nc(Sc3ccccc3)nc21
InChIKey: LBWXYROZKFEXSF-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.39, ALogP 2.46, HBA 7, HBD 2, PSA 84.06, QED 0.54
Compound (SMILES): OCCCCn1cnc2c(O)nc(Oc3ccccc3)nc21
InChIKey: ZANJSOMEOBGPQG-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 300.32, ALogP 2.1, HBA 7, HBD 2, PSA 93.29, QED 0.68
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)OCO/N=[N+](\[O-])N1CCCC1
InChIKey: GQYASZUFOLJZBK-ICFOKQHNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against COX-1 enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.31, ALogP 1.63, HBA 7, HBD 0, PSA 103.5, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1cc[nH]n1
InChIKey: PSVDWAXSANVRSO-SCUASFONSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory constant against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 308.38, ALogP 0.86, HBA 4, HBD 4, PSA 107.11, QED 0.62