lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N/C(=N\C(=O)c2ccc(OC)cc2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: UZAMPTBIUHMBMY-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 521.62, ALogP 2.91, HBA 5, HBD 2, PSA 112.57, QED 0.43
Compound (SMILES): COc1ccc(N/C(=N\C(=O)c2ccc(N(C)C)cc2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: XBNIGGPTNHHMCI-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 534.66, ALogP 2.96, HBA 5, HBD 2, PSA 106.58, QED 0.42
Compound (SMILES): COc1ccc(N/C(=N\C(=O)c2cc(OC)cc(OC)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: CFDOUHVETWFQQH-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 551.64, ALogP 2.91, HBA 6, HBD 2, PSA 121.8, QED 0.38
Compound (SMILES): Cc1cccc(N/C(=N\C(=O)c2ccno2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: LIZQUEUNDBETDJ-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 466.54, ALogP 2.18, HBA 5, HBD 2, PSA 120.14, QED 0.51
Compound (SMILES): COc1ccc(N/C(=N\C(=O)c2ccno2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: OQNAZKIHYIXPGR-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 482.54, ALogP 1.88, HBA 6, HBD 2, PSA 129.37, QED 0.47
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccno3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: CUMCEQMZWRVMLS-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 506.56, ALogP 2.93, HBA 6, HBD 2, PSA 133.28, QED 0.4
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1cccc(Cc2ccccc2F)c1
InChIKey: KJZSINYAOUPECO-BOPFTXTBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 314.31, ALogP 3.21, HBA 4, HBD 1, PSA 63.6, QED 0.4
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIKey: TULJMLURBDOQKK-JLPGSUDCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 4.69, HBA 5, HBD 1, PSA 66.84, QED 0.26
Compound (SMILES): Cc1cc(C(=O)/C=C(\O)C(=O)O)ccc1Cl
InChIKey: CISRIYDSIUJRFK-YHYXMXQVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 240.64, ALogP 2.36, HBA 3, HBD 2, PSA 74.6, QED 0.48
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccccc1Cl
InChIKey: WYZYTORLOMKYFI-UITAMQMPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.62, ALogP 2.05, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): O=C(CC(=O)c1ccccc1Cl)C(=O)NC1CCC(NC(=O)C(=O)CC(=O)c2ccccc2Cl)CC1
InChIKey: VZZJMZFXHAMWHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 531.39, ALogP 3.52, HBA 6, HBD 2, PSA 126.48, QED 0.27
Compound (SMILES): CCCCCC12CCC(C(=O)Nc3cccc(C(=O)CC(=O)C(=O)O)c3)(CC1)CC2
InChIKey: VEMFXTMKKXRIAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.51, ALogP 4.77, HBA 4, HBD 2, PSA 100.54, QED 0.25
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccccc1
InChIKey: MNQJVITWJHOBFE-TWGQIWQCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP 1.4, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cn1)C1CCCCC1
InChIKey: VJADNJJCLXAJTK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Luciola lateralis
UniProt: Q01158
Assay: Inhibition of firefly luciferase activity
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 280.37, ALogP 4.27, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)cc2)cn1)c1ccccc1
InChIKey: VLTWAAOQGXMXDI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Luciola lateralis
UniProt: Q01158
Assay: Inhibition of firefly luciferase activity
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 308.77, ALogP 4.65, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)c3ccccc3)nc2)cc1
InChIKey: DTZTUPNDUJOKPM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Luciola lateralis
UniProt: Q01158
Assay: Inhibition of firefly luciferase activity
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 304.35, ALogP 4.01, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CCN(CC)CCOc1ccc(-c2cnc3c(-c4ccncc4)cnn3c2)cc1
InChIKey: LZKMZSOFBXFMJZ-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.49, ALogP 4.18, HBA 6, HBD 0, PSA 55.55, QED 0.45
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cnc4c(-c5ccncc5)cnn4c3)cc2)CC1
InChIKey: WEHOITZZFCCPIS-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 414.51, ALogP 3.08, HBA 7, HBD 0, PSA 58.79, QED 0.48
Compound (SMILES): CN1CCN(CCOc2cccc(-c3cnc4c(-c5ccncc5)cnn4c3)c2)CC1
InChIKey: BZXISGNTXGMTOJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 414.51, ALogP 3.08, HBA 7, HBD 0, PSA 58.79, QED 0.48
Compound (SMILES): Cn1c(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)n[nH]c1=O
InChIKey: SXPWOTAOCWXKDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase polymerase activity by scintillation counting assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.21, ALogP 3.81, HBA 5, HBD 1, PSA 83.7, QED 0.73
Compound (SMILES): C[C@H]1CC(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)=NNC1=O
InChIKey: UITIEVPLRJFKTP-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase polymerase activity by scintillation counting assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 406.24, ALogP 4.85, HBA 4, HBD 1, PSA 74.48, QED 0.79
Compound (SMILES): C[C@H]1NC(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)=NNC1=O
InChIKey: CWOVOFQEPFPMGJ-SECBINFHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase polymerase activity by scintillation counting assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.23, ALogP 3.76, HBA 5, HBD 2, PSA 86.51, QED 0.81
Compound (SMILES): Cn1c(Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)n[nH]c1=O
InChIKey: UWMUACHBPAPWQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase polymerase activity by scintillation counting assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.66, ALogP 3.92, HBA 5, HBD 1, PSA 83.7, QED 0.67
Compound (SMILES): Cc1ccc(Cc2n[nH]c(=O)n2C)c(F)c1Oc1cc(Cl)cc(C#N)c1
InChIKey: USSLQUIVSMCVBT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 372.79, ALogP 3.46, HBA 5, HBD 1, PSA 83.7, QED 0.76
Compound (SMILES): Cc1ccc(-c2nc(COc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)s1
InChIKey: BNXZEPGDSQRTSS-LBEPJEHYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha expressed in human HepG2 cells assessed as induction of receptor transactivation by reporter gene assay relative to control
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 443.52, ALogP 4.61, HBA 7, HBD 1, PSA 91.02, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc(CCOc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)s1
InChIKey: KJZIXZXYBFJCIE-OWWJJEGGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha expressed in human HepG2 cells assessed as induction of receptor transactivation by reporter gene assay relative to control
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 457.55, ALogP 4.65, HBA 7, HBD 1, PSA 91.02, QED 0.53
Compound (SMILES): Cc1oc(C(C)(C)C)nc1CCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1
InChIKey: KLUBODSSPYNARE-LBEPJEHYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha expressed in human HepG2 cells assessed as induction of receptor transactivation by reporter gene assay relative to control
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 417.5, ALogP 3.91, HBA 6, HBD 1, PSA 91.02, QED 0.73
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnn(-c2ccccc2)n1
InChIKey: ISYUKTCEOMBQHH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 334.42, ALogP 4.04, HBA 5, HBD 0, PSA 60.67, QED 0.44
Compound (SMILES): Cn1nc(-c2ccccn2)nc1C(=O)CCCCCCc1ccccc1
InChIKey: HQNUGFCGGBTJRR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 348.45, ALogP 4.25, HBA 5, HBD 0, PSA 60.67, QED 0.43
Compound (SMILES): Cn1nc(C(=O)CCCCCCc2ccccc2)nc1-c1ccccn1
InChIKey: GQYZVPYRLPEHBS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 348.45, ALogP 4.25, HBA 5, HBD 0, PSA 60.67, QED 0.43
Compound (SMILES): Cn1c(C(=O)CCCCCCc2ccccc2)nnc1-c1ccccn1
InChIKey: YGRAFOSLEWCTMP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 348.45, ALogP 4.25, HBA 5, HBD 0, PSA 60.67, QED 0.43
Compound (SMILES): Cn1nnc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: LCKMSHQWKSZYBW-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 2.59, HBA 5, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): Cn1nnnc1C(=O)CCCCCCc1ccccc1
InChIKey: QWDQJDGAUYZMOU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 272.35, ALogP 2.59, HBA 5, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): Oc1cccc(-c2ccc3c(Br)c(O)ccc3c2)c1
InChIKey: WIVQIQQCUPQEGH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 assessed as conversion of [3H]estrone to [3H]17beta-estradiol
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 315.17, ALogP 4.68, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): CNC(=O)c1cccc(NC(=O)N2CCC(Oc3cc(F)ccc3Cl)CC2)c1
InChIKey: KTCASZWLOULDJY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD1
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 405.86, ALogP 3.91, HBA 3, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccc(F)cc3Cl)CC2)c1
InChIKey: LRYGLEFXQFSYQL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 405.86, ALogP 3.91, HBA 3, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: SDOSEQRJRBCTOB-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD1
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 330.81, ALogP 4.42, HBA 2, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Cc1noc(-c2cccc(NC(=O)N3CCC(Oc4ccccc4Cl)CC3)c2)n1
InChIKey: CITLKPZOWCVZNT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.88, ALogP 4.77, HBA 5, HBD 1, PSA 80.49, QED 0.67
Compound (SMILES): O=C(Nc1cccc(-c2ncc[nH]2)c1)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: AJZQBSNOVVDJSX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.88, ALogP 4.81, HBA 3, HBD 2, PSA 70.25, QED 0.66
Compound (SMILES): CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3cc(F)ccc32)=C(O)C1
InChIKey: DORGZLYIEIHAJZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase deficient human LM cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 384.45, ALogP 5.15, HBA 4, HBD 1, PSA 63.6, QED 0.73
Compound (SMILES): CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3c(F)cccc32)=C(O)C1
InChIKey: ZQXRQYWEAHNUKC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase deficient human LM cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 384.45, ALogP 5.15, HBA 4, HBD 1, PSA 63.6, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)C2C1=C(O)CC(C)(C)CC1=O
InChIKey: WKESVSRLYSGBQM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase deficient human LM cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 380.48, ALogP 5.32, HBA 4, HBD 1, PSA 63.6, QED 0.72
Compound (SMILES): CCc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)C2C1=C(O)CC(C)(C)CC1=O
InChIKey: KAMDIIIPENAEEL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase deficient human LM cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 394.51, ALogP 5.57, HBA 4, HBD 1, PSA 63.6, QED 0.71
Compound (SMILES): CCOc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)C2C1=C(O)CC(C)(C)CC1=O
InChIKey: RQQOYYIPVISMHP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase deficient human LM cells
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 410.51, ALogP 5.41, HBA 5, HBD 1, PSA 72.83, QED 0.72
Compound (SMILES): O=C(c1ccccc1NCc1ccncc1)c1n[nH]c2ccccc12
InChIKey: DRRAMGVRTONFNA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 328.38, ALogP 3.8, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): O=C(c1ccccc1NCc1cn[nH]c1)c1n[nH]c2ccccc12
InChIKey: QAXJYGDTHTZIQS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 3.13, HBA 4, HBD 3, PSA 86.46, QED 0.49
Compound (SMILES): Clc1ccc(-c2noc(C3CCN(c4cnc5ccccc5c4)CC3)n2)cc1
InChIKey: ZGRXRDVVSAPZEB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 390.87, ALogP 5.32, HBA 5, HBD 0, PSA 55.05, QED 0.47
Compound (SMILES): Clc1ccc(-c2noc(C3CCN(c4cnc5ccccc5c4)CC3)n2)c(Cl)c1
InChIKey: CXNQZWQDDVBTAJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 425.32, ALogP 5.98, HBA 5, HBD 0, PSA 55.05, QED 0.4
Compound (SMILES): Fc1ccccc1-c1noc(C2CCN(c3cnc4ccccc4c3)CC2)n1
InChIKey: HTJCJFNAROHAIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 374.42, ALogP 4.81, HBA 5, HBD 0, PSA 55.05, QED 0.52
Compound (SMILES): c1ccc2ncc(N3CCC(c4nc(C5CCCCC5)no4)CC3)cc2c1
InChIKey: SCDKFJPXXNPSOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 362.48, ALogP 5.05, HBA 5, HBD 0, PSA 55.05, QED 0.65
Compound (SMILES): CC(C)c1noc(C2CCN(c3cnc4ccccc4c3)CC2)n1
InChIKey: NRRZNGIZICBHHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 322.41, ALogP 4.13, HBA 5, HBD 0, PSA 55.05, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(-c3oc(S(C)(=O)=O)cc3Cl)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
InChIKey: GBLUNAZCSSKSEV-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Inhibition of Helicobacter pylori MurI
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 574.45, ALogP 3.87, HBA 10, HBD 0, PSA 121.99, QED 0.3
Compound (SMILES): Cc1oc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: FPPJYOIKKDWUOJ-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Inhibition of Helicobacter pylori MurI
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 554.03, ALogP 3.53, HBA 10, HBD 0, PSA 121.99, QED 0.32
Compound (SMILES): Cc1oc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1cn(C)c2ccc(Cl)cc12
InChIKey: XYLNYSDCPRJMBA-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Inhibition of Helicobacter pylori MurI
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 556.04, ALogP 3.47, HBA 10, HBD 0, PSA 114.03, QED 0.32
Compound (SMILES): NC[C@@]1(c2ccccc2)C[C@@H]1F
InChIKey: UVDRNDBQMYYRKX-VHSXEESVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 165.21, ALogP 1.62, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): N[C@H]1C[C@]1(F)c1ccccc1
InChIKey: UJTQURLMCYMANH-IUCAKERBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 151.18, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): N[C@@H]1C[C@]1(F)c1ccccc1
InChIKey: UJTQURLMCYMANH-BDAKNGLRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 151.18, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): N[C@H]1C[C@]1(F)c1ccc(Cl)cc1
InChIKey: UTADHPUNQUNGFZ-IUCAKERBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 185.63, ALogP 2.24, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): N[C@@H]1C[C@]1(F)c1ccc(Cl)cc1
InChIKey: UTADHPUNQUNGFZ-BDAKNGLRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 185.63, ALogP 2.24, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): N[C@H]1C[C@]1(F)c1ccc(F)cc1
InChIKey: JCUGJWBVZNWAIJ-IUCAKERBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 169.17, ALogP 1.72, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): N[C@@H]1C[C@]1(F)c1ccc(F)cc1
InChIKey: JCUGJWBVZNWAIJ-BDAKNGLRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 169.17, ALogP 1.72, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): N[C@@H]1C[C@]1(F)c1ccc(C(F)(F)F)cc1
InChIKey: UHPFUDXNUSLKBE-BDAKNGLRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 219.18, ALogP 2.6, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): Cc1ccc([C@@]2(F)C[C@@H]2N)cc1
InChIKey: JEBMWAUALYWCIW-UWVGGRQHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 165.21, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): Cc1ccc([C@@]2(F)C[C@H]2N)cc1
InChIKey: JEBMWAUALYWCIW-ZJUUUORDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 165.21, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): COc1ccc([C@@]2(F)C[C@@H]2N)cc1
InChIKey: IFVJHRWUMHINNO-UWVGGRQHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 181.21, ALogP 1.59, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): Cc1nn2cc(-c3ccc(OCCN4CCN(C)CC4)cc3)cnc2c1-c1ccncc1
InChIKey: WFTVDXJIEHPAFM-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.54, ALogP 3.39, HBA 7, HBD 0, PSA 58.79, QED 0.47
Compound (SMILES): c1cc2ncc(-c3ccc(OCCN4CCCCC4)cc3)cn2n1
InChIKey: YHXVPMWPSFHODY-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 322.41, ALogP 3.26, HBA 5, HBD 0, PSA 42.66, QED 0.72
Compound (SMILES): c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cc1
InChIKey: NYPRZIZRFTTZLT-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.51, ALogP 4.93, HBA 5, HBD 0, PSA 42.66, QED 0.46
Compound (SMILES): Cc1n[nH]c(=O)n1C
InChIKey: BVNFZLFQKJYVDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase polymerase activity by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 113.12, ALogP -0.58, HBA 3, HBD 1, PSA 50.68, QED 0.49
Compound (SMILES): Cn1c(Cc2ccccc2)n[nH]c1=O
InChIKey: YXJSNUXLWJNSJF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase polymerase activity by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 189.22, ALogP 0.7, HBA 3, HBD 1, PSA 50.68, QED 0.76
Compound (SMILES): Cn1c(Cc2ccc(Br)cc2)n[nH]c1=O
InChIKey: PMVXZXABWFYFQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase polymerase activity by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.11, ALogP 1.46, HBA 3, HBD 1, PSA 50.68, QED 0.9
Compound (SMILES): Cn1c(Cc2ccc(Br)cc2F)n[nH]c1=O
InChIKey: UIWDQTGLYRFTBO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase polymerase activity by scintillation counting assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.1, ALogP 1.6, HBA 3, HBD 1, PSA 50.68, QED 0.91
Compound (SMILES): COc1c(Br)ccc(Cc2n[nH]c(=O)n2C)c1F
InChIKey: HYPPMJHVYVCSEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase polymerase activity by scintillation counting assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 316.13, ALogP 1.61, HBA 4, HBD 1, PSA 59.91, QED 0.94
Compound (SMILES): COC(=O)c1nnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: CGICYRAQKLZTEP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 316.36, ALogP 3.23, HBA 6, HBD 0, PSA 82.29, QED 0.4
Compound (SMILES): COC(=O)c1nc(C(=O)CCCCCCc2ccccc2)no1
InChIKey: KSTLTXZRYWRDSB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 316.36, ALogP 3.23, HBA 6, HBD 0, PSA 82.29, QED 0.4
Compound (SMILES): COC(=O)c1nnc(C(=O)CCCCCCc2ccccc2)s1
InChIKey: IUTALICWYAFAFI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 332.43, ALogP 3.7, HBA 6, HBD 0, PSA 69.15, QED 0.4
Compound (SMILES): COC(=O)c1nnc(C(=O)CCCCCCc2ccccc2)[nH]1
InChIKey: RCJFPNLJQPMOKH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 315.37, ALogP 2.97, HBA 5, HBD 1, PSA 84.94, QED 0.44
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2cccc(Br)n2)o1
InChIKey: NORJRMDIONMFOR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 414.3, ALogP 5.27, HBA 5, HBD 0, PSA 68.88, QED 0.27
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2cccc(Cl)n2)no1
InChIKey: VFBPWJFGFCUANY-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.85, ALogP 5.16, HBA 5, HBD 0, PSA 68.88, QED 0.3
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4ccccc4)c(O)ccc3c2)c1
InChIKey: ZYOIQICRHUXCRL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 assessed as conversion of [3H]estrone to [3H]17beta-estradiol
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.37, ALogP 5.59, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): NC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1
InChIKey: WJQOSUGDFRZKKB-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 373.84, ALogP 3.51, HBA 3, HBD 2, PSA 84.66, QED 0.86
Compound (SMILES): CCNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1
InChIKey: TUBMKMFRYARFGQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.89, ALogP 4.17, HBA 3, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1
InChIKey: VYYYRAZIDLDZPE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD1
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 415.92, ALogP 4.55, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1
InChIKey: MZBRIJJGDDROAG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.95, ALogP 4.94, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): Cc1ccc(O)c2c1C[C@@H](C)OC2=O
InChIKey: YETSBBYQOFXYGV-SSDOTTSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 192.21, ALogP 1.8, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCCNCCNc3ccnc4cc(Cl)ccc34)CC[C@@H]12
InChIKey: OIIVAUPRMHYHRI-IAKKQPNNSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin serotype A light chain metalloprotease activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 724.38, ALogP 7.98, HBA 9, HBD 2, PSA 115.85, QED 0.13
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4C[C@@H](NCCNc5ccnc6cc(Cl)ccc56)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C
InChIKey: KRNXBGIVMRDNEB-NVFJIAARSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin serotype A light chain metalloprotease activity
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 710.36, ALogP 7.59, HBA 9, HBD 2, PSA 115.85, QED 0.14
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4C[C@H](NCCNc5ccnc6cc(Cl)ccc56)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C
InChIKey: KRNXBGIVMRDNEB-PANYSFOQSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin serotype A light chain metalloprotease activity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 710.36, ALogP 7.59, HBA 9, HBD 2, PSA 115.85, QED 0.14
Compound (SMILES): CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3cc(Br)ccc32)=C(O)C1
InChIKey: YPPINBTVNYUJGJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase deficient human LM cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 445.35, ALogP 5.77, HBA 4, HBD 1, PSA 63.6, QED 0.6
Compound (SMILES): O=C1CCCC(O)=C1C1C2=C(CCCC2=O)Oc2ccccc21
InChIKey: IEJXFBPSOACJDV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.35, ALogP 3.73, HBA 4, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CC1CC(=O)C(C2C3=C(CC(C)CC3=O)Oc3ccccc32)=C(O)C1
InChIKey: GQTMLZPUUQYDFV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase deficient human LM cells
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 338.4, ALogP 4.23, HBA 4, HBD 1, PSA 63.6, QED 0.83
Compound (SMILES): CCC1(CC)CC(=O)C(C2C3=C(CC(CC)(CC)CC3=O)Oc3ccccc32)=C(O)C1
InChIKey: ATOQTGFPODCSGM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase deficient human LM cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.57, ALogP 6.57, HBA 4, HBD 1, PSA 63.6, QED 0.58
Compound (SMILES): O=C1CC2(CCC2)CC(O)=C1C1C2=C(CC3(CCC3)CC2=O)Oc2ccccc21
InChIKey: CACDPSGACXRJRO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase deficient human LM cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 390.48, ALogP 5.3, HBA 4, HBD 1, PSA 63.6, QED 0.71
Compound (SMILES): O=C(c1ccccc1NCc1ccc2[nH]ncc2c1)c1n[nH]c2ccccc12
InChIKey: PFOPUBRYMLGYFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.41, ALogP 4.28, HBA 4, HBD 3, PSA 86.46, QED 0.4
Compound (SMILES): O=C(c1ccccc1NCc1ccc2cn[nH]c2c1)c1n[nH]c2ccccc12
InChIKey: OLDFNICSZFBDDX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 367.41, ALogP 4.28, HBA 4, HBD 3, PSA 86.46, QED 0.4
Compound (SMILES): O=C(c1ccccc1NCc1ccc2ncccc2c1)c1n[nH]c2ccccc12
InChIKey: HBSXWFBLJONDCO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 378.44, ALogP 4.95, HBA 4, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): O=C(c1ccccc1NCc1ccc2cnccc2c1)c1n[nH]c2ccccc12
InChIKey: UAVAQFBWBVCGMG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 4.95, HBA 4, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(CNc2ccccc2C(=O)c2n[nH]c3ccccc23)cc1
InChIKey: ZPBNIPQTFAOMCK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 4.36, HBA 4, HBD 3, PSA 86.88, QED 0.43
Compound (SMILES): Cn1cc(S(N)(=O)=O)nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(Cl)cc12
InChIKey: IJDURAWPESRNLL-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Inhibition of Helicobacter pylori MurI
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 543.01, ALogP 1.54, HBA 10, HBD 2, PSA 155.59, QED 0.33
Compound (SMILES): Cn1cc(S(N)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: GJJZSYUMMMEVOO-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Inhibition of Helicobacter pylori MurI
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 554.03, ALogP 2.21, HBA 10, HBD 1, PSA 139.8, QED 0.34
Compound (SMILES): CNS(=O)(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC4CC4)c3nn2Cc2ccnc3ccc(Cl)cc23)n(C)c1
InChIKey: FDOBHSVTEGSWMI-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Inhibition of Helicobacter pylori MurI
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 568.06, ALogP 2.47, HBA 10, HBD 1, PSA 125.81, QED 0.32
Compound (SMILES): COc1ccc([C@@]2(F)C[C@H]2N)cc1
InChIKey: IFVJHRWUMHINNO-ZJUUUORDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 181.21, ALogP 1.59, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): COc1ccc([C@@]2(F)C[C@@H]2N)cc1OC
InChIKey: YEAOSCFPRGAUHT-QWRGUYRKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 211.24, ALogP 1.6, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): N[C@H]1C[C@@]1(F)c1ccccc1
InChIKey: UJTQURLMCYMANH-DTWKUNHWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 151.18, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): N[C@]1(c2ccccc2)C[C@]1(F)c1ccccc1
InChIKey: OGVYLPHSSJTUKP-GJZGRUSLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 227.28, ALogP 3.11, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): O=C(CCCCOCc1cc(-c2ccccc2)on1)NO
InChIKey: KRACSDQCCUJHLD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 after 17 hrs
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 290.32, ALogP 2.53, HBA 5, HBD 2, PSA 84.59, QED 0.44
Compound (SMILES): O=C(CCCCNC(=O)c1cc(-c2ccccc2)on1)NO
InChIKey: MCBLTIJBXHJWBL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 after 17 hrs
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 303.32, ALogP 1.75, HBA 5, HBD 3, PSA 104.46, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(C(=O)NNC(=S)Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: CBJKKUZKXZJCFF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 assessed as nicotinamide releasing by microplate filtration assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 463.49, ALogP 4.68, HBA 5, HBD 3, PSA 92.08, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(C(=O)NNC(=S)Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: NTQRKGUDNORNMZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 463.49, ALogP 4.68, HBA 5, HBD 3, PSA 92.08, QED 0.38
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cnc4c(-c5ccncc5F)cnn4c3)cc2)CC1
InChIKey: NZQQJFKFNKHJRT-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 432.5, ALogP 3.22, HBA 7, HBD 0, PSA 58.79, QED 0.47
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccc5ncccc5c4)cnn3c2)cc1
InChIKey: BRVMVUPXOFNQEP-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): COc1ccc(-c2cnc3c(-c4cccc5cccnc45)cnn3c2)cc1
InChIKey: VEMKUBYCNHVURY-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): COc1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1
InChIKey: FVRYPYDPKSZGNS-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): COc1ccc(-c2cnc3c(-c4cnc5ccccc5c4)cnn3c2)cc1
InChIKey: MVZHDNZYAXHSMJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): Cn1c(Cc2cccc(Oc3ccccc3)c2)n[nH]c1=O
InChIKey: ILUNZBRDWBVUQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase polymerase activity by scintillation counting assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 281.31, ALogP 2.49, HBA 4, HBD 1, PSA 59.91, QED 0.8
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2ccco2)o1
InChIKey: PFHVNYDQZSVGET-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.56, ALogP 7.55, HBA 5, HBD 0, PSA 69.13, QED 0.16
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2cccc(Br)n2)no1
InChIKey: BNYJEPWYENNTME-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 414.3, ALogP 5.27, HBA 5, HBD 0, PSA 68.88, QED 0.27
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2cccc(I)n2)no1
InChIKey: NRLHNLPAWVGHHY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 461.3, ALogP 5.11, HBA 5, HBD 0, PSA 68.88, QED 0.19
Compound (SMILES): N#Cc1cccc(-c2noc(C(=O)CCCCCCc3ccccc3)n2)n1
InChIKey: GFIUMTOKRQIOFB-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 360.42, ALogP 4.38, HBA 6, HBD 0, PSA 92.67, QED 0.42
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2cccc(Br)n2)s1
InChIKey: XSJZIEBMRHCMRO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 430.37, ALogP 5.74, HBA 5, HBD 0, PSA 55.74, QED 0.25
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=O)CCCCCCc3ccccc3)nn2)n1
InChIKey: WMUUOSQFOITRKM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 370.46, ALogP 4.79, HBA 5, HBD 0, PSA 79.53, QED 0.4