lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](c1ccc(F)cc1C(F)(F)F)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: HXWSRQAMUHIDLU-BTBCQHECSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.3, ALogP 2.85, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CCCCCOC(=O)CCCCC(=O)Nc1cccc(Cl)c1
InChIKey: IQHCNEGTPWVMDQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibitory concentration against human soluble epoxide hydrolase (sEH) at 0.24 uM
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 325.84, ALogP 4.57, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)cc1
InChIKey: SIBBOAPWBIDMPM-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidylpeptidase IV
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 309.37, ALogP 1.22, HBA 5, HBD 2, PSA 91.95, QED 0.88
Compound (SMILES): COC(=O)C1C2CCC(CC1c1cc(F)cc(F)c1)N2
InChIKey: BTXOQFKISOWLCT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat cerebral cortex
Measurement: Ki = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 281.3, ALogP 2.36, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl
InChIKey: NGWSFRIPKNWYAO-SHTIJGAHSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Reversible inhibition of human erythrocyte derived 20S proteasome subunit beta2 after 30 mins by fluorogenic assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 313.78, ALogP 1.13, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): O=C1N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)C1(CCOCc1ccccc1)CCOCc1ccccc1
InChIKey: OKBSEDNINJGMAP-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 589.52, ALogP 7.49, HBA 4, HBD 0, PSA 59.08, QED 0.13
Compound (SMILES): O=C(CCCC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)c1ccc(F)cc1
InChIKey: GMTWYXIIAOLTTJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 485.34, ALogP 6.1, HBA 3, HBD 0, PSA 57.69, QED 0.3
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccncc2)Cc2cc(C#N)ccc21
InChIKey: VXYRLLDULVRHBY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 521.65, ALogP 2.22, HBA 8, HBD 1, PSA 124.22, QED 0.51
Compound (SMILES): CCCCCOC(=O)CCCNC(=O)Cc1cccc(Cl)c1
InChIKey: YAHVPJABNUYWPB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibitory concentration against human soluble epoxide hydrolase (sEH) at 0.24 uM
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.84, ALogP 3.51, HBA 3, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): Cc1ccccc1CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIKey: LNNRPGCPPFJQSP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 515.64, ALogP 3.16, HBA 8, HBD 0, PSA 100.05, QED 0.37
Compound (SMILES): O=C1C(Cc2ccc(Cl)cc2Cl)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: NADXXHROOJFSDL-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 480.18, ALogP 6.45, HBA 2, HBD 0, PSA 40.62, QED 0.4
Compound (SMILES): CC1(C)O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@]1(O)CO
InChIKey: ONSKSKMJNHEONW-WINIVTDRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of baculovirus expressed human VEGFR2
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 455.51, ALogP 4.09, HBA 5, HBD 4, PSA 99.51, QED 0.32
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](NC2CCCCC2)CN1
InChIKey: VAKOYBQSJNWTKQ-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidylpeptidase IV
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 290.41, ALogP 1.15, HBA 4, HBD 2, PSA 68.16, QED 0.82
Compound (SMILES): C[C@@H](c1ccc(F)c(F)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: RQEBCNUHAMCZRZ-BTBCQHECSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 286.3, ALogP 1.97, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): C[C@@H](c1cccc(F)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: ILNHOFMSGDSVRC-USHQGOFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.31, ALogP 1.83, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): N#CC1(c2ccc(CC3C(=O)N(c4ccc(Cl)cc4)N(c4ccc(Cl)cc4)C3=O)cc2)C=CC=CC1
InChIKey: JTXHNRAPIGDNQA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 514.41, ALogP 6.42, HBA 3, HBD 0, PSA 64.41, QED 0.37
Compound (SMILES): CC1CCC(=O)O1
InChIKey: GAEKPEKOJKCEMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 100.12, ALogP 0.71, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): COC1=CC(=O)OC1
InChIKey: VOYDEHILKLSVNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 114.1, ALogP 0.07, HBA 3, HBD 0, PSA 35.53, QED 0.45
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: DWDPBNBMFRTKEL-OWOJBTEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK 293 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 449.34, ALogP 4.01, HBA 5, HBD 1, PSA 78.72, QED 0.39
Compound (SMILES): CCCCCCC(O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: BQABXUIGNYSGOR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibitory concentration against human soluble epoxide hydrolase (sEH) at 0.24 uM
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.55, ALogP 4.37, HBA 2, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): O=C(Cc1ccccc1CO)NC1CCCCC1
InChIKey: RIWYCPBQWCUYAP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibitory concentration against human soluble epoxide hydrolase (sEH) at 0.24 uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.34, ALogP 2.17, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): C[C@@H](c1ccc(F)c(Cl)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: FQCCXJSZQKYTIO-BTBCQHECSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 302.75, ALogP 2.48, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): C[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: BQVZICWQBFTOJX-QNDZYWSYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-341495 binding to membranes expressing recombinant human Metabotropic glutamate receptor 3
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CCOC(=O)C1(COc2ccc3c(c2)CN(C(=N)N)CC3)CCN(c2cc[n+](C)cc2)CC1.[Cl-]
InChIKey: IVFWVHUTPXAGGB-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human Coagulation factor II (thrombin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.58, ALogP 1.99, HBA 5, HBD 2, PSA 95.76, QED 0.3
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: UBHBVXJIIKXFGI-PHMSSXDFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.42, ALogP 3.35, HBA 2, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): CS(=O)(=O)O.N=C(N)N1CCc2ccc(OCC3(C(=O)O)CCN(c4ccncn4)CC3)cc2C1
InChIKey: YUJUELSXHGAEBS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human Coagulation factor II (thrombin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 410.48, ALogP 1.48, HBA 6, HBD 3, PSA 128.66, QED 0.5
Compound (SMILES): CCCCCOC(=O)CCCOC(=O)Cc1cccc(Cl)c1
InChIKey: JQTLSSLSLKWJOH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibitory concentration against human soluble epoxide hydrolase (sEH) at 0.24 uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.82, ALogP 3.94, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): CCCCCOC(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: HTANEYSVDWYDCX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibitory concentration against human soluble epoxide hydrolase (sEH) at 0.24 uM
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 335.49, ALogP 3.83, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): CCCCCCCCCCCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: FRFKXRWIBACCCN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibitory concentration against human soluble epoxide hydrolase (sEH) at 0.24 uM
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.56, ALogP 5.99, HBA 1, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): O=C1C(Cc2ccccc2Cl)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: UNCWMEQDNIFBEQ-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.73, ALogP 5.8, HBA 2, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2)CN1
InChIKey: MNQYULWVRDDPQS-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidylpeptidase IV
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 312.37, ALogP 0.66, HBA 4, HBD 2, PSA 85.23, QED 0.86
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2cc3nsnc3cc2Cl)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: UQPBEYBGEYZEHF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 591.12, ALogP 4.17, HBA 10, HBD 0, PSA 120.9, QED 0.28
Compound (SMILES): O=C(O)c1sccc1S(=O)(=O)Nc1ccccc1N1CCCCC1
InChIKey: LVMRYUZGVABDST-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.46, ALogP 3.24, HBA 5, HBD 2, PSA 86.71, QED 0.85
Compound (SMILES): COc1ccc2ccccc2c1
InChIKey: LUZDYPLAQQGJEA-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 158.2, ALogP 2.85, HBA 1, HBD 0, PSA 9.23, QED 0.62
Compound (SMILES): Cc1cnc2ccccc2c1
InChIKey: DTBDAFLSBDGPEA-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 143.19, ALogP 2.54, HBA 1, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): Clc1cccc2c(Cl)cccc12
InChIKey: ZBQZXTBAGBTUAD-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 197.06, ALogP 4.15, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)CC2CCCCC2)cc1
InChIKey: SCFJMQSXUCFKPS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibitory concentration against human soluble epoxide hydrolase (sEH) at 0.24 uM
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 247.34, ALogP 3.6, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): C[C@@H]1C[C@H]2[C@H](C(=O)O)[C@H]2[C@]1(N)C(=O)O
InChIKey: XMDHIHAVEVYYTH-QNDZYWSYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-341495 binding to membranes expressing recombinant human Metabotropic glutamate receptor 3
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): C[C@@H](c1ccc(F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LYKJRGXYNJFYHT-USHQGOFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 268.31, ALogP 1.83, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccc3ccccc3c2Br)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: RLPQEDLXFSQTGA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 630.57, ALogP 4.76, HBA 8, HBD 0, PSA 100.05, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2csc(C)c2C(=O)O)cc1
InChIKey: GGJKFCGFPZUTGH-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.38, ALogP 2.86, HBA 4, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](NS(=O)(=O)c2ccccc2)CN1
InChIKey: DKVAMQIVYVSNDC-YDHLFZDLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidylpeptidase IV
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 348.43, ALogP 0.21, HBA 5, HBD 2, PSA 102.3, QED 0.81
Compound (SMILES): COc1ccc(CC(=O)NC2CCCCC2)cc1
InChIKey: OUQSDJMKYLLVED-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibitory concentration against human soluble epoxide hydrolase (sEH) at 0.24 uM
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 247.34, ALogP 2.69, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1)NC1CCCCC1
InChIKey: WPLYTRWMCWBZEN-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 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 218.3, ALogP 3.14, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): C[C@@H](c1ccc(F)cc1Cl)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LGKWSRRJDUOTKJ-BTBCQHECSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 302.75, ALogP 2.48, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): O=C1C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: CUJXUKSKAVONMG-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 547.28, ALogP 7.18, HBA 2, HBD 0, PSA 40.62, QED 0.26
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](NCCc2ccccc2)CN1
InChIKey: GXBOAAQCBVCIKM-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidylpeptidase IV
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 312.42, ALogP 1.06, HBA 4, HBD 2, PSA 68.16, QED 0.85
Compound (SMILES): CC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1OCC(=O)c1ccc(F)cc1F
InChIKey: YQSUTKKEIQYKQE-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 > 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 mutant reverse transcriptase (K103R)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.29, ALogP 3.35, HBA 4, HBD 3, PSA 87.99, QED 0.2
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-341495 binding to membranes expressing recombinant human Metabotropic glutamate receptor 3
Measurement: Ki = 511 nM (pChEMBL 6.289999961853027)
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 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
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-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 489.31, ALogP 5.85, HBA 3, HBD 0, PSA 57.69, QED 0.33
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), Staphylococcus aureus
UniProt: P61431
Assay: Inhibitory concentration against MurB enzyme in Staphylococcus aureus
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
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 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
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 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 521.65, ALogP 2.22, HBA 8, HBD 1, PSA 124.22, QED 0.51
Compound (SMILES): Cc1c(Cl)nc2ccccc2c1C(=O)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: VRNGRBIMQBSIJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 515.1, ALogP 7.42, HBA 4, HBD 2, PSA 66.91, QED 0.17
Compound (SMILES): CCCCCOC(=O)CCCCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: HPAZFYSQDMOFAK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibitory concentration against human soluble epoxide hydrolase (sEH) at 0.24 uM
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidylpeptidase IV
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
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: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
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), Homo sapiens
UniProt: P34913
Assay: Inhibitory concentration against human soluble epoxide hydrolase (sEH) at 0.24 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): CCCCCOC(=O)CCCNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: CCCOOYCRCFKOBH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibitory concentration against human soluble epoxide hydrolase (sEH) at 0.24 uM
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
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 (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK 293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 434.37, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.67
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.34, ALogP 1.7, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ACKJXXOVSOCBPX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human acetylcholinesterase
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 578.81, ALogP 6.51, HBA 6, HBD 2, PSA 73.39, QED 0.2
Compound (SMILES): CCCCCOC(=O)CCCOC(=O)Nc1cccc(Cl)c1
InChIKey: KBZOLIHNFGIRTL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibitory concentration against human soluble epoxide hydrolase (sEH) at 0.24 uM
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
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-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidylpeptidase IV
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 208.26, ALogP -0.81, HBA 4, HBD 2, PSA 82.15, QED 0.59
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 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
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), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidylpeptidase IV
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 343.82, ALogP 1.87, HBA 5, HBD 2, PSA 91.95, QED 0.87
Compound (SMILES): CCCCCOC(=O)CCCNC(=O)Oc1cccc(Cl)c1
InChIKey: BUFAWTGOTGWIEZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibitory concentration against human soluble epoxide hydrolase (sEH) at 0.24 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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.31, ALogP 1.83, HBA 2, HBD 1, PSA 46.33, QED 0.91
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-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 579.69, ALogP 4.47, HBA 9, HBD 0, PSA 121.15, QED 0.26
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 pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
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 pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat cerebral cortex
Measurement: Ki = 2.12 nM (pChEMBL 8.670000076293945)
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-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  9870 nM (pChEMBL 5.00600004196167)
Descriptors: MW 442.47, ALogP 1, HBA 6, HBD 4, PSA 134.86, QED 0.3
Compound (SMILES): Oc1ccc(-c2ccc3c(Cl)c(O)ccc3c2)cc1
InChIKey: YHEHVRSGKUYDON-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 306.69, ALogP 4.85, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nc(C)no4)c(C(C)C)c23)c(F)cc1F
InChIKey: PFPXVMRFOYULPT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human fibroblast growth factor receptor 1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 305.16, ALogP 5.22, HBA 2, HBD 2, PSA 40.46, QED 0.65
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 virus neuraminidase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 296.41, ALogP 1.93, HBA 3, HBD 3, PSA 78.43, QED 0.65
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 pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 349.31, ALogP 4.13, HBA 3, HBD 1, PSA 47.56, QED 0.85
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 pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
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 mutant reverse transcriptase (K103R)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 1345 nM (pChEMBL 5.869999885559082)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 272.25, ALogP 4.2, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): Oc1ccc(-c2cc(Cl)c3cc(O)ccc3c2)cc1
InChIKey: IVJIWGTXXHDRCU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
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 c-Src transformed rat fibroblast proliferation
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 523.49, ALogP 7.88, HBA 6, HBD 1, PSA 61.18, QED 0.28
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCC4CCCO4)c(C(C)C)c23)c(F)cc1F
InChIKey: XYGDYCMPYIUPHS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human protein kinase C alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 c-Src transformed rat fibroblast proliferation
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
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 c-Src transformed rat fibroblast proliferation
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human fibroblast growth factor receptor 1
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to human melatonin receptor MT2 expressed in NIH3T3 rat fibroblast cells
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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 c-Src transformed rat fibroblast proliferation
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 552.53, ALogP 6.68, HBA 7, HBD 1, PSA 64.42, QED 0.28
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(C)C)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: VLXIXYDIKYYMAQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human fibroblast growth factor receptor 1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 471.47, ALogP 4.34, HBA 9, HBD 2, PSA 119.47, QED 0.38
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 pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
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 pH-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