lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1nc(Nc2nsc(-c3ccccc3)n2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: BVCGVULDXPWFGP-VRHXWEEISA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-CoA to [14C]mevalonic acid
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 549.63, ALogP 5.27, HBA 9, HBD 4, PSA 141.35, QED 0.2
Compound (SMILES): CC(C)c1nc(Nc2ccon2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: VWGQRNZXRGRZNP-LCZGLMLKSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-CoA to [14C]mevalonic acid
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 456.47, ALogP 3.74, HBA 8, HBD 4, PSA 141.6, QED 0.36
Compound (SMILES): Cc1c(O)c(C(=O)CCc2ccccc2)c(O)c(C(CCc2ccccc2)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O
InChIKey: OHJVUGQZZLSHQV-UHFFFAOYSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Displacement of [3H]3-methylhistidyl-TRH from rat recombinant TRH2 receptor expressed in HEK2935 cells
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 570.68, ALogP 6.66, HBA 7, HBD 4, PSA 132.13, QED 0.17
Compound (SMILES): C[C@H]1C2Cc3ccc4c(NCc5ccccc5)ncnc4c3[C@@]1(C)CCN2CC1CC1
InChIKey: BKLNRKUOWAHYHB-NZIOIMPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 412.58, ALogP 5.18, HBA 4, HBD 1, PSA 41.05, QED 0.63
Compound (SMILES): C[C@H]1C2Cc3cc4ncnc(NCCc5ccc(-c6ccccc6)cc5)c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: VTSPZQZEFPWUGM-HUSBTFBPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 502.71, ALogP 6.89, HBA 4, HBD 1, PSA 41.05, QED 0.3
Compound (SMILES): C[C@H]1C2Cc3cc4ncnc(NCc5ccccc5)c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: PGGRPGAMEVCOGX-CGOBKJRRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 412.58, ALogP 5.18, HBA 4, HBD 1, PSA 41.05, QED 0.63
Compound (SMILES): C[C@H]1C2Cc3ccc(O)c([N+](=O)[O-])c3[C@@]1(C)CCN2CC1CC1
InChIKey: FGTWLCWQXIFUIM-PDAVGIGWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 316.4, ALogP 3.23, HBA 4, HBD 1, PSA 66.61, QED 0.69
Compound (SMILES): Cc1nc(Cc2ccc(Cl)c(Oc3cccc(Br)c3)c2)n[nH]c1=O
InChIKey: PFGUZIKSOVGFDL-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 406.67, ALogP 4.27, HBA 4, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): CC1OC(Cc2ccc(Cl)c(Oc3cccc(Br)c3)c2)=NNC1=O
InChIKey: NBFWTNMNGDCSHO-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 409.67, ALogP 4.29, HBA 4, HBD 1, PSA 59.92, QED 0.82
Compound (SMILES): CN1CC(Cc2ccc(Cl)c(Oc3cccc(Br)c3)c2)=NNC1=O
InChIKey: LBOLKRZZPHGINV-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 408.68, ALogP 4.45, HBA 3, HBD 1, PSA 53.93, QED 0.81
Compound (SMILES): Cn1c(Cc2ccc(Cl)c(Oc3cccc(Br)c3)c2)n[nH]c1=O
InChIKey: UJJDLQNWWYQOTB-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 394.66, ALogP 3.91, HBA 4, HBD 1, PSA 59.91, QED 0.73
Compound (SMILES): O=c1[nH]nc(Cc2ccc(Cl)c(Oc3cccc(Br)c3)c2)s1
InChIKey: QNHJLCZOJMIVDT-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 397.68, ALogP 4.63, HBA 4, HBD 1, PSA 54.98, QED 0.7
Compound (SMILES): O=c1[nH]nc(Cc2ccc(Cl)c(Oc3cccc(Br)c3)c2)o1
InChIKey: QDAOBHRTBUFXHG-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 381.61, ALogP 4.16, HBA 4, HBD 1, PSA 68.12, QED 0.74
Compound (SMILES): Cc1oc(-c2ccccc2)nc1COc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1
InChIKey: PDHHMAZLDSSIHQ-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 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 423.47, ALogP 4.24, HBA 6, HBD 1, PSA 91.02, QED 0.61
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1
InChIKey: QJSMCQQAUANXCW-KJDSRRNHSA-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 = 0.272 nM (pChEMBL 9.5600004196167)
Descriptors: MW 437.49, ALogP 4.28, HBA 6, HBD 1, PSA 91.02, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc(CCOc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)cc1
InChIKey: KODZUQJJFASRQG-ZVWHWTBFSA-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 = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 451.52, ALogP 4.59, HBA 6, HBD 1, PSA 91.02, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)[nH]1
InChIKey: UBPNJHYGOVEQEJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 4.24, HBA 4, HBD 1, PSA 71.53, QED 0.47
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccco2)[nH]1
InChIKey: FBFRVQHDJXCILD-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.4, ALogP 4.44, HBA 4, HBD 1, PSA 71.78, QED 0.47
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2cccs2)[nH]1
InChIKey: OWNLALGZNPYCKV-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.46, ALogP 4.91, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnn(-c2ccccn2)n1
InChIKey: JHFDXAJGBOJJNL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 335.41, ALogP 3.43, HBA 6, HBD 0, PSA 73.56, QED 0.44
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnn(-c2ccco2)n1
InChIKey: CRZLGZOBVZHZHN-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 324.38, ALogP 3.63, HBA 6, HBD 0, PSA 73.81, QED 0.44
Compound (SMILES): CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1
InChIKey: DPYTYQFYDLYWHZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 < 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 387.87, ALogP 3.77, HBA 3, HBD 2, PSA 70.67, QED 0.84
Compound (SMILES): CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Br)CC2)c1
InChIKey: WGYAFOGUORXION-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 432.32, ALogP 3.88, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3C)CC2)c1
InChIKey: AQGBQLJURMHFFR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 367.45, ALogP 3.43, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3OC)CC2)c1
InChIKey: RNCKYHACALLLSZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD1
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 383.45, ALogP 3.13, HBA 4, HBD 2, PSA 79.9, QED 0.83
Compound (SMILES): CNC(=O)c1cccc(NC(=O)N2CCC(Oc3cccc(Cl)c3)CC2)c1
InChIKey: UBACDSXIXAKWRM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.87, ALogP 3.77, HBA 3, HBD 2, PSA 70.67, QED 0.84
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CDAISMWEOUEBRE-CDRYSYESSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) aggregation (unknown origin) at 4:1 compound to protein concentration after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 180.16, ALogP -3.83, HBA 6, HBD 6, PSA 121.38, QED 0.23
Compound (SMILES): COc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)C2C1=C(O)CC(C)(C)CC1=O
InChIKey: BRZZQQPCKOOFIK-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 396.48, ALogP 5.02, HBA 5, HBD 1, PSA 72.83, QED 0.76
Compound (SMILES): COc1cccc2c1OC1=C(C(=O)CC(C)(C)C1)C2C1=C(O)CC(C)(C)CC1=O
InChIKey: JGRVYZOHIIUBCR-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 = 2167 nM (pChEMBL 5.659999847412109)
Descriptors: MW 396.48, ALogP 5.02, HBA 5, HBD 1, PSA 72.83, QED 0.76
Compound (SMILES): CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccc(Cl)cc32)=C(O)C1
InChIKey: FRIHUKVJZWPJBL-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 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 400.9, ALogP 5.66, HBA 4, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3cc(Cl)ccc32)=C(O)C1
InChIKey: FNWYJXXSBAYSHZ-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 400.9, ALogP 5.66, HBA 4, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3c(Cl)cccc32)=C(O)C1
InChIKey: WDAKIPPAXOYKBM-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 400.9, ALogP 5.66, HBA 4, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: FLBOXTBSDMMGNU-UJLGHMMASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DAMGO from kappa opioid receptor in Hartley guinea pig brain membrane
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 468.6, ALogP 4.38, HBA 5, HBD 2, PSA 57.86, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: CNRASBPTPOATLU-CTZUUEIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DAMGO from kappa opioid receptor in Hartley guinea pig brain membrane
Measurement: Ki = 3343 nM (pChEMBL 5.480000019073486)
Descriptors: MW 482.62, ALogP 4.69, HBA 5, HBD 1, PSA 46.86, QED 0.59
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(c4cnc5c(C(F)(F)F)cccc5c4)CC3)n2)c(Cl)c1
InChIKey: QCKIBTZYAAOBTL-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 476.86, ALogP 6.48, HBA 5, HBD 0, PSA 55.05, QED 0.32
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(c4cnc5ccc(Cl)cc5c4)CC3)n2)c(Cl)c1
InChIKey: KZPYBMNBUZPMKP-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 443.31, ALogP 6.11, HBA 5, HBD 0, PSA 55.05, QED 0.38
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(c4cnc5ccc(OC(F)(F)F)cc5c4)CC3)n2)c(Cl)c1
InChIKey: UBZSQBAGAHFYON-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492.86, ALogP 6.36, HBA 6, HBD 0, PSA 64.28, QED 0.31
Compound (SMILES): c1ccc2ncc(N3CCC(c4nc(-c5ccncc5)no4)CC3)cc2c1
InChIKey: BDKJSUBPXCXIJD-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 = 313 nM (pChEMBL 6.5)
Descriptors: MW 357.42, ALogP 4.06, HBA 6, HBD 0, PSA 67.94, QED 0.55
Compound (SMILES): COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)[C@@](C)(C(F)(F)F)OCC2
InChIKey: ODEBBNRINYMIRX-PMVMPFDFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]spiperone from NK1 receptor in human IM9 cells
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 434.5, ALogP 4.63, HBA 4, HBD 2, PSA 42.52, QED 0.72
Compound (SMILES): COc1ccc(C(=O)/C=C(\O)C(=O)O)cc1OCc1ccccc1
InChIKey: YEXOWJFUDXVJRO-GDNBJRDFSA-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 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 328.32, ALogP 2.98, HBA 5, HBD 2, PSA 93.06, QED 0.46
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1ccccc1F
InChIKey: VTQKWBYSGWDQQQ-POHAHGRESA-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 224.19, ALogP 1.62, HBA 4, HBD 1, PSA 63.6, QED 0.37
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccccc1F
InChIKey: SLIWWQKPQONUEG-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 210.16, ALogP 1.53, HBA 3, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): O=C(CC(=O)c1ccccc1F)C(=O)NC1CCC(NC(=O)C(=O)CC(=O)c2ccccc2F)CC1
InChIKey: NVDZWFJOKRQWOY-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 498.48, ALogP 2.49, HBA 6, HBD 2, PSA 126.48, QED 0.29
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1ccc(F)cc1
InChIKey: ZJUQNFZUEXNPSA-POHAHGRESA-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 224.19, ALogP 1.62, HBA 4, HBD 1, PSA 63.6, QED 0.37
Compound (SMILES): O=C(CC(=O)c1ccc(F)cc1)C(=O)NC1CCC(NC(=O)C(=O)CC(=O)c2ccc(F)cc2)CC1
InChIKey: WHNLRJKWXWOXFO-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 498.48, ALogP 2.49, HBA 6, HBD 2, PSA 126.48, QED 0.29
Compound (SMILES): O=C(CC(=O)c1ccccc1Cl)C(=O)NC1CCN(C(=O)C(=O)CC(=O)c2ccccc2Cl)CC1
InChIKey: ABNCNMCZOZKTGD-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 = 99000 nM (pChEMBL 4)
Descriptors: MW 517.37, ALogP 3.08, HBA 6, HBD 1, PSA 117.69, QED 0.31
Compound (SMILES): O=C(CC(=O)c1ccccc1Cl)C(=O)N1CCN(C(=O)C(=O)CC(=O)c2ccccc2Cl)CC1
InChIKey: HRHZCYLRORFMDH-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 503.34, ALogP 2.65, HBA 6, HBD 0, PSA 108.9, QED 0.31
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: BWCOSRADYHVGIB-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 260.17, ALogP 2.41, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): O=C(CC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NC1CCC(NC(=O)C(=O)CC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: NECSXLIQONULOZ-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 598.5, ALogP 4.25, HBA 6, HBD 2, PSA 126.48, QED 0.18
Compound (SMILES): O=C(CC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCN(C(=O)C(=O)CC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JHECDHCIKISNPT-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 570.44, ALogP 3.38, HBA 6, HBD 0, PSA 108.9, QED 0.21
Compound (SMILES): COc1cccc(C(=O)/C=C(\O)C(=O)O)c1
InChIKey: DIDGNCXCBYYBEA-POHAHGRESA-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 222.2, ALogP 1.4, HBA 4, HBD 2, PSA 83.83, QED 0.46
Compound (SMILES): CC1OC(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)=NNC1=O
InChIKey: YLBKDRAXARKXCP-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.22, ALogP 4.19, HBA 5, HBD 1, PSA 83.71, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)c1
InChIKey: TVNHLWWJVGGFQS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 after 17 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.5, ALogP 3.87, HBA 7, HBD 4, PSA 142.79, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)c1
InChIKey: HPDGNTVEPAKSPV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 after 17 hrs
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 418.45, ALogP 3.09, HBA 7, HBD 4, PSA 142.79, QED 0.29
Compound (SMILES): Nc1cccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)c1
InChIKey: BYKMCJLDXBMWTO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 after 17 hrs
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 346.39, ALogP 2.11, HBA 6, HBD 4, PSA 130.48, QED 0.24
Compound (SMILES): Nc1cccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)c1
InChIKey: LCEBFBMOFAYCLM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 after 17 hrs
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 318.33, ALogP 1.33, HBA 6, HBD 4, PSA 130.48, QED 0.26
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnn(-c2cccs2)n1
InChIKey: WYXJKYSALZTEHS-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 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 340.45, ALogP 4.1, HBA 6, HBD 0, PSA 60.67, QED 0.43
Compound (SMILES): O=C(NNC(=S)Nc1ccc(C(F)(F)F)cc1)c1nc(-c2cccc3ccccc23)no1
InChIKey: YHRUMSOPVAKVFG-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 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 457.44, ALogP 4.54, HBA 5, HBD 3, PSA 92.08, QED 0.31
Compound (SMILES): Cc1cc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)ccc1F
InChIKey: MLTJSHKDQQQOHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 332.36, ALogP 2.03, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)c(C)c1
InChIKey: PLCKTMGWXIPGQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 344.4, ALogP 1.9, HBA 6, HBD 1, PSA 100.1, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3C(F)(F)F)nn2)cc1
InChIKey: FZLIWPMDHDJPEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 368.34, ALogP 2.6, HBA 5, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): Cc1cc([C@H]2C[C@H]3CC[C@H]2N3)on1
InChIKey: GEEFPQBPVBFCSD-HRDYMLBCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 178.24, ALogP 1.59, HBA 3, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): Cc1cc([C@@H]2C[C@H]3CC[C@H]2N3)on1
InChIKey: GEEFPQBPVBFCSD-IWSPIJDZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 178.24, ALogP 1.59, HBA 3, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): Cc1cc(C2=CC3CCC2N3)on1
InChIKey: SLGZVZSKPWANIB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 176.22, ALogP 1.5, HBA 3, HBD 1, PSA 38.06, QED 0.7
Compound (SMILES): Cc1cc(C2=CC3CCC2N3C)on1
InChIKey: VAFZJTZYIZABRG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 190.25, ALogP 1.84, HBA 3, HBD 0, PSA 29.27, QED 0.68
Compound (SMILES): Clc1ccc([C@H]2C[C@H]3CC[C@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-OPRDCNLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex homogenates after 4 hrs by liquid scintillation counting
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIKey: HNOSJVWYGXOFRP-UNPOXIGHSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 490.73, ALogP 4.79, HBA 5, HBD 4, PSA 97.99, QED 0.42
Compound (SMILES): CNC(=O)c1cccc(NC(=O)N2CCC(Oc3c(F)cccc3Cl)CC2)c1
InChIKey: LEJAGJIBHORPCY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 405.86, ALogP 3.91, HBA 3, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ncccc43)sc2C(=O)N1
InChIKey: HRJJENVAXDZQFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.39, ALogP 2.13, HBA 6, HBD 1, PSA 67.35, QED 0.87
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ncccc43)nc2C1
InChIKey: NRFLENYZWXTQOP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 5731 nM (pChEMBL 5.239999771118164)
Descriptors: MW 315.4, ALogP 3.22, HBA 6, HBD 0, PSA 55.32, QED 0.81
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5ccccn5)cc43)nc2C1
InChIKey: YJJNJCWCKBJAJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 391.5, ALogP 4.89, HBA 6, HBD 0, PSA 55.32, QED 0.62
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5cccnc5)cc43)nc2C1
InChIKey: SSYKRJYEFUGKFI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.5, ALogP 4.89, HBA 6, HBD 0, PSA 55.32, QED 0.62
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(Br)cc43)sc2C(=O)N1
InChIKey: HPDNQXLEZHOICG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 394.29, ALogP 3.5, HBA 5, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(Br)cc43)nc2C1
InChIKey: KRMSTQATIGSFSK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.31, ALogP 4.59, HBA 5, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5ccccc5)cc43)nc2C1
InChIKey: HIKQLXGUPAZZHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.51, ALogP 5.5, HBA 5, HBD 0, PSA 42.43, QED 0.58
Compound (SMILES): CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccc(F)cc32)=C(O)C1
InChIKey: FCIXNPVOQSFCLE-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 384.45, ALogP 5.15, HBA 4, HBD 1, PSA 63.6, QED 0.73
Compound (SMILES): COc1ccc(C(=O)/N=C(\Nc2cccc(C)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1OC
InChIKey: VASPHYUTXGQGMV-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 535.65, ALogP 3.21, HBA 5, HBD 2, PSA 112.57, QED 0.41
Compound (SMILES): COc1cc(OC)cc(C(=O)/N=C(\Nc2cccc(C)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: ZDKXZWCLEDNVJT-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 535.65, ALogP 3.21, HBA 5, HBD 2, PSA 112.57, QED 0.41
Compound (SMILES): COc1ccc(N/C(=N\C(=O)c2ccccc2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: GYCDCNSLOYHGLU-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 491.59, ALogP 2.9, HBA 4, HBD 2, PSA 103.34, QED 0.48
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c6c(ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)CCCC6
InChIKey: LZWGQEGAJVXMHU-UJLGHMMASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DAMGO from kappa opioid receptor in Hartley guinea pig brain membrane
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 468.6, ALogP 4.45, HBA 4, HBD 3, PSA 68.72, QED 0.52
Compound (SMILES): COc1ccc(N/C(=N\C(=O)c2cc(F)cc(F)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: FFSXHSLXJBMHNR-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 527.57, ALogP 3.17, HBA 4, HBD 2, PSA 103.34, QED 0.44
Compound (SMILES): COc1ccc(N/C(=N\C(=O)c2ccc(OC)c(OC)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: IPYSDRMEKGOGEA-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 551.64, ALogP 2.91, HBA 6, HBD 2, PSA 121.8, QED 0.38
Compound (SMILES): Clc1cnccc1-c1noc(C2CCN(c3cnc4ccccc4c3)CC2)n1
InChIKey: NDFFJTYPUYJISE-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 391.86, ALogP 4.72, HBA 6, HBD 0, PSA 67.94, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(-c3ccc(S(C)(=O)=O)o3)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
InChIKey: OOMGQPYWFVFEKS-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Inhibition of Helicobacter pylori MurI
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 540, ALogP 3.22, HBA 10, HBD 0, PSA 121.99, QED 0.32
Compound (SMILES): O=C(CC(=O)c1ccc(F)cc1)C(=O)NC1CCN(C(=O)C(=O)CC(=O)c2ccc(F)cc2)CC1
InChIKey: JHYVDTCOJVVGAT-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 484.46, ALogP 2.06, HBA 6, HBD 1, PSA 117.69, QED 0.33
Compound (SMILES): O=C(CC(=O)c1ccc(F)cc1)C(=O)N1CCN(C(=O)C(=O)CC(=O)c2ccc(F)cc2)CC1
InChIKey: ACCXUGABUJLJTD-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 470.43, ALogP 1.62, HBA 6, HBD 0, PSA 108.9, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC(=O)/C(O)=C/C(=O)c2ccc(F)cc2)CC1
InChIKey: SDVLTYPSCJOHHD-ATVHPVEESA-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 392.43, ALogP 2.97, HBA 5, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1cccc(NC(=O)OCc2ccccc2)c1
InChIKey: SOLHXKBVASPVOO-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 = 99000 nM (pChEMBL 4)
Descriptors: MW 355.35, ALogP 3.23, HBA 6, HBD 2, PSA 101.93, QED 0.36
Compound (SMILES): COc1cccc(C(=O)CC(=O)C(=O)NC2CCC(NC(=O)C(=O)CC(=O)c3cccc(OC)c3)CC2)c1
InChIKey: IATXCOFVESCVOT-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 522.55, ALogP 2.23, HBA 8, HBD 2, PSA 144.94, QED 0.25
Compound (SMILES): COc1cccc(C(=O)CC(=O)C(=O)NC2CCN(C(=O)C(=O)CC(=O)c3cccc(OC)c3)CC2)c1
InChIKey: BFWAFYNFGDOMQR-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 508.53, ALogP 1.79, HBA 8, HBD 1, PSA 136.15, QED 0.28
Compound (SMILES): COc1cccc(C(=O)CC(=O)C(=O)N2CCN(C(=O)C(=O)CC(=O)c3cccc(OC)c3)CC2)c1
InChIKey: XUBODLXHGVRRAI-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 494.5, ALogP 1.36, HBA 8, HBD 0, PSA 127.36, QED 0.28
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: CTMHHZPDLMVETI-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 237.17, ALogP 1.3, HBA 5, HBD 2, PSA 117.74, QED 0.27
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)c1ccccc1
InChIKey: WPCHNALOYAPYPN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Luciola lateralis
UniProt: Q01158
Assay: Inhibition of firefly luciferase activity
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 248.28, ALogP 3.49, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cn1)c1ccccc1
InChIKey: PXLQPJNUMGFYKS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Luciola lateralis
UniProt: Q01158
Assay: Inhibition of firefly luciferase activity
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 274.32, ALogP 4, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)nc1
InChIKey: KUAULQNJJCPMMR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Luciola lateralis
UniProt: Q01158
Assay: Inhibition of firefly luciferase activity
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 212.25, ALogP 2.64, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): c1ccc(CNc2ccc(-c3ccccc3)cn2)cc1
InChIKey: TYSLWVIAEQBQGD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.34, ALogP 4.36, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): N[C@H]1C[C@]1(F)c1ccc(C(F)(F)F)cc1
InChIKey: UHPFUDXNUSLKBE-IUCAKERBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 219.18, ALogP 2.6, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): N[C@@H]1C[C@@H]1c1ccccc1
InChIKey: AELCINSCMGFISI-RKDXNWHRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): COc1ccc(/C(=C\F)CN)cc1OC
InChIKey: HLNSVKSSCLHOSW-TWGQIWQCSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat CAO
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 211.24, ALogP 1.97, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: WWGBHDIHIVGYLZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using fluorogenic RHKKAc peptide as substrate by fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 446.5, ALogP 3.87, HBA 7, HBD 4, PSA 142.79, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)cc1
InChIKey: VJBPYGRYDDJVLX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 after 17 hrs
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 418.45, ALogP 3.09, HBA 7, HBD 4, PSA 142.79, QED 0.29
Compound (SMILES): Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: LPYYNHVPYNFJMU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 after 17 hrs
Measurement: IC50 = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 346.39, ALogP 2.11, HBA 6, HBD 4, PSA 130.48, QED 0.24
Compound (SMILES): Nc1ccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)cc1
InChIKey: YOFQNKRIMRMZGL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 after 17 hrs
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 318.33, ALogP 1.33, HBA 6, HBD 4, PSA 130.48, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: PWRZVDIYPZAGFT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 after 17 hrs
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 388.42, ALogP 2.49, HBA 6, HBD 4, PSA 133.56, QED 0.28
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOCC3)nc2C1
InChIKey: DZXMARZBAUMWLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 266.37, ALogP 2.13, HBA 5, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): CC1(C)Cc2nc(N3CCOCC3)sc2C(=O)N1
InChIKey: SMHUTYZXTOZRFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 267.35, ALogP 1.04, HBA 5, HBD 1, PSA 54.46, QED 0.83
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccccc43)nc2C1
InChIKey: KZTBGYKYLDTCHP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 314.41, ALogP 3.83, HBA 5, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5ccncc5)cc43)nc2C1
InChIKey: CSVNYONOZAMJIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 391.5, ALogP 4.89, HBA 6, HBD 0, PSA 55.32, QED 0.62
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: MQJXZZFGKUKOGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.51, ALogP 4.11, HBA 6, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)CC(C)(C)C4)CCO3)cn1
InChIKey: RQMVABRSLSHVJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 405.52, ALogP 5.2, HBA 6, HBD 0, PSA 55.32, QED 0.59
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5ncccn5)cc43)sc2C(=O)N1
InChIKey: IXHVRQYFTXKBPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 393.47, ALogP 3.2, HBA 7, HBD 1, PSA 80.24, QED 0.72
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIKey: LAZUCJLOPZYGSL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 407.5, ALogP 3.5, HBA 7, HBD 1, PSA 80.24, QED 0.7
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccccc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: GSMFCURCLGIFMR-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 515.61, ALogP 3.94, HBA 4, HBD 2, PSA 107.25, QED 0.39
Compound (SMILES): Cc1cccc(N/C(=N\C(=O)c2ccccc2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: UUOHRSVRVQYDGA-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 475.59, ALogP 3.2, HBA 3, HBD 2, PSA 94.11, QED 0.51
Compound (SMILES): COc1cccc(C(=O)/N=C(\Nc2cccc(C)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: CWUPCRHTFHKDJM-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 505.62, ALogP 3.21, HBA 4, HBD 2, PSA 103.34, QED 0.46
Compound (SMILES): COc1ccc(C(=O)/N=C(\Nc2cccc(C)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: ICUGMXLHDJBUQJ-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 505.62, ALogP 3.21, HBA 4, HBD 2, PSA 103.34, QED 0.46
Compound (SMILES): COc1ccc(N/C(=N\C(=O)c2cccc(OC)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: HBSHKGUGUSSKJW-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 521.62, ALogP 2.91, HBA 5, HBD 2, PSA 112.57, QED 0.43