lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NCC#N)ccc3N2)c(O)c2cccnc21
InChIKey: FEILWTGWAOIYRJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 466.52, ALogP 2.64, HBA 9, HBD 3, PSA 149.47, QED 0.47
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NCC(N)=O)ccc3N2)c(O)c2cccnc21
InChIKey: NUFZCBCYWOPQKZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 484.54, ALogP 1.61, HBA 9, HBD 4, PSA 168.77, QED 0.39
Compound (SMILES): O=C1O[C@@]2(CN3CCC2CC3)CN1c1ccc2ncccc2c1
InChIKey: DBSYPJWIPASPFS-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 309.37, ALogP 2.66, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(F)cc(-c4cc(CNC(N)=O)ccc4O)c3O)nc2c1
InChIKey: CDTICQCFWOMBGJ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.43, ALogP 2.9, HBA 5, HBD 7, PSA 174.13, QED 0.19
Compound (SMILES): O=C1O[C@@]2(CN3CCC2CC3)CN1c1ccc2occ(Br)c2c1
InChIKey: BSLJTEKAJGEMHJ-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.24, ALogP 3.62, HBA 4, HBD 0, PSA 45.92, QED 0.76
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5S(N)(=O)=O)cc4)c(=O)c32)cc1
InChIKey: MCSJZAXCNUGUJU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 516.54, ALogP 1.99, HBA 9, HBD 2, PSA 165.19, QED 0.35
Compound (SMILES): COC(=O)CCC[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: AFKBLOZTLRRCHH-HJPURHCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 470.97, ALogP 5.82, HBA 4, HBD 0, PSA 60.44, QED 0.48
Compound (SMILES): O=C[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: MRNWWQISTSVGSE-YJYMSZOUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 398.86, ALogP 4.68, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): O=C1CCc2ccc(c([N+](=O)[O-])c2)Oc2cc(cc(Br)c2O)CCN1
InChIKey: QXKBFCFPQCDZHM-UHFFFAOYSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P21817
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 407.22, ALogP 3.46, HBA 5, HBD 2, PSA 101.7, QED 0.56
Compound (SMILES): Nc1cc2ccc1Oc1cc(cc(Br)c1O)CCNC(=O)CC2
InChIKey: FRZBSKDYTIMNOE-UHFFFAOYSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P21817
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 377.24, ALogP 3.13, HBA 4, HBD 3, PSA 84.58, QED 0.62
Compound (SMILES): Cn1c(O)c(C2=Nc3ccccc3C2=O)c2cccc(Br)c21
InChIKey: JIMBVEMVHPOOIA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.19, ALogP 3.96, HBA 4, HBD 1, PSA 54.59, QED 0.72
Compound (SMILES): O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1
InChIKey: JSRLJPSBLDHEIO-SHYZEUOFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Bos taurus
UniProt: Q2TA32
Assay: Competitive inhibition of purified calf thymus thymidylate synthetase using 5-[3H]-2'-deoxyuridine 5'-phosphate as substrate after 7 mins by double reciprocal plot method
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.18, ALogP -1.71, HBA 7, HBD 4, PSA 151.08, QED 0.48
Compound (SMILES): CO[C@@H]1C(=O)CC(O)C[C@H]1OCc1ccccc1
InChIKey: QNWDVNARNWRTHV-HIDCPEKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.29, ALogP 1.31, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CO[C@@H]1CC(O)CC(=O)[C@H]1OCc1ccccc1
InChIKey: WDKFFJCRVIXYNZ-HIDCPEKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.29, ALogP 1.31, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CO[C@@H]1C(=O)C=CC[C@H]1OCc1ccccc1
InChIKey: SXTHGTCBVVQWGY-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1CC=CC(=O)[C@H]1OCc1ccccc1
InChIKey: KGCDPLUOCMBBAM-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(CC(C)C)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: PKXRAZXSGIAQRD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as MMTV-mediated transactivation of renilla luciferase gene in human A549 cells relative to Dexamethasone
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 502.53, ALogP 5.44, HBA 5, HBD 2, PSA 92.43, QED 0.47
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CCC4)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: WJXSYOTZHCLCSU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as MMTV-mediated transactivation of renilla luciferase gene in human A549 cells relative to Dexamethasone
Measurement: EC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 500.52, ALogP 5.19, HBA 5, HBD 2, PSA 92.43, QED 0.5
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)nc(-c1ccccc1)n2Cc1ccc(S(C)(=O)=O)cc1
InChIKey: OJVARHYUTXXZJR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR assessed as rate of depletion of NADPH
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 498.61, ALogP 4.34, HBA 8, HBD 2, PSA 129.78, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIKey: RHVHGEHIJUENCE-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.42, ALogP 2.98, HBA 6, HBD 3, PSA 116.15, QED 0.62
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NC(=O)C(F)(F)F)ccc3N2)c(O)c2cccnc21
InChIKey: KNEKSMVWWZOOIM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 523.49, ALogP 3.21, HBA 8, HBD 3, PSA 142.75, QED 0.47
Compound (SMILES): CCCC(CC1(C(=O)N(C)c2ccc(=O)n(Cc3ccccc3)c2)CCCC1)C(=O)O
InChIKey: JUANZNOPGNGJMD-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.54, ALogP 4.31, HBA 4, HBD 1, PSA 79.61, QED 0.65
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4cc(CNC(=O)CO)ccc4O)c3O)cc2c1
InChIKey: UTCMSRJLSDUEFC-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.46, ALogP 2.81, HBA 5, HBD 7, PSA 155.45, QED 0.18
Compound (SMILES): CCC[C@H](CC1(C(=O)NC2(CO)Cc3ccccc3C2)CCCC1)C(=O)O
InChIKey: WRLJDWUKTUNXCU-GOSISDBHSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human ECE1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 373.49, ALogP 3.08, HBA 3, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): CCC[C@@H](CC1(C(=O)Nc2nnc(C)s2)CCCC1)C(=O)O
InChIKey: FEIWTOVFMGPLGF-NSHDSACASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.43, ALogP 3.24, HBA 5, HBD 2, PSA 92.18, QED 0.8
Compound (SMILES): CCC[C@@H](CC1(C(=O)Nc2nnc(CC)s2)CCCC1)C(=O)O
InChIKey: FWXXCSISWQQOGS-NSHDSACASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 339.46, ALogP 3.49, HBA 5, HBD 2, PSA 92.18, QED 0.76
Compound (SMILES): O=C[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: MRNWWQISTSVGSE-DJJJIMSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 398.86, ALogP 4.68, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): COC(=O)CCC[C@]1(C)CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: RPMAGSXCVXNPGV-RPWUZVMVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 484.99, ALogP 6.21, HBA 4, HBD 0, PSA 60.44, QED 0.44
Compound (SMILES): CCCNc1ccnc(NC(=O)C2(CC(CCC)C(=O)O)CCCC2)n1
InChIKey: REUQZHBGAKLLHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 362.47, ALogP 3.69, HBA 5, HBD 3, PSA 104.21, QED 0.59
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4ccc([N+](=O)[O-])cc43)C(F)(F)F)cc12
InChIKey: BGMFAXNBXUEDNN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.42, ALogP 4.15, HBA 7, HBD 2, PSA 135.57, QED 0.4
Compound (SMILES): CO[C@@H]1C(=O)CCC[C@H]1OCc1ccccc1
InChIKey: DYTJVAAUNQMVGF-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.29, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1OCc1ccccc1
InChIKey: KUAHCCGAHBFAKU-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 234.29, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CO[C@@H]1C(=O)CCC[C@H]1O
InChIKey: PMBCCHNWYNJOCF-VDTYLAMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CCCCc1ccnc(NC(=O)C2(CC(CCC)C(=O)O)CCCC2)c1
InChIKey: ZRGPBCADUOKTDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 360.5, ALogP 4.81, HBA 3, HBD 2, PSA 79.29, QED 0.63
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C(C)(C)C)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: IRSUPDYKRXRIPH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.53, ALogP 5.44, HBA 5, HBD 2, PSA 92.43, QED 0.5
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@@]3(C4CCCC4)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: YSPWEELHUIIWRT-KAYWLYCHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as MMTV-mediated transactivation of renilla luciferase gene in human A549 cells relative to Dexamethasone
Measurement: EC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 514.54, ALogP 5.58, HBA 5, HBD 2, PSA 92.43, QED 0.46
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC(=O)N(C)C)ccc3N2)c(O)c2cccnc21
InChIKey: WNFKBJJMSYJHJP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 513.58, ALogP 2.18, HBA 9, HBD 2, PSA 143.19, QED 0.49
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2sccc2cn1
InChIKey: CKZPWHBWHVGFPO-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]MLA from alpha-7 nAChR in Sprague-Dawley rat brain homogenates
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 287.39, ALogP 2.12, HBA 4, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)c4ccccc4)ccc3N2)c(O)c2cccnc21
InChIKey: CPLQQJNXYJHRQS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 567.65, ALogP 3.51, HBA 9, HBD 3, PSA 159.82, QED 0.31
Compound (SMILES): CCCC(CC1(c2nnc(-c3ccc(=O)n(Cc4ccccc4)c3)o2)CCCC1)C(=O)O
InChIKey: QEPHHSAYCFTKNW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 435.52, ALogP 4.65, HBA 6, HBD 1, PSA 98.22, QED 0.53
Compound (SMILES): CCC[C@@H](CC1(C(=O)NC2(CO)Cc3ccccc3C2)CCCC1)C(=O)O
InChIKey: WRLJDWUKTUNXCU-SFHVURJKSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human ECE1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 373.49, ALogP 3.08, HBA 3, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): CCCC(CC1(C(=O)Nc2ccc(OC)nn2)CCCC1)C(=O)O
InChIKey: QDYXCIGMBHIKDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 335.4, ALogP 2.88, HBA 5, HBD 2, PSA 101.41, QED 0.76
Compound (SMILES): CCCC(CC1(C(=O)Nc2cccc(CC)n2)CCCC1)C(=O)O
InChIKey: XQGIVVYXGDZTKU-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 332.44, ALogP 4.03, HBA 3, HBD 2, PSA 79.29, QED 0.75
Compound (SMILES): COc1ccc(-n2nc(Cn3ccnc3)c3nc(C)n(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1
InChIKey: VPVYKOHZRXOPHE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 571.69, ALogP 5.4, HBA 9, HBD 0, PSA 83, QED 0.24
Compound (SMILES): COc1ccc(-n2nc(Cn3cnnn3)c3nc(C)n(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1
InChIKey: PMSXNNAQNLQNNB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 573.66, ALogP 4.19, HBA 11, HBD 0, PSA 108.78, QED 0.27
Compound (SMILES): COc1ccc(-n2nc(Cn3ncnn3)c3nc(C)n(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1
InChIKey: UURBPAIVFZTTDM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 573.66, ALogP 4.19, HBA 11, HBD 0, PSA 108.78, QED 0.27
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c(C)nn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1
InChIKey: QEXUYNKXWDDROG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 559.59, ALogP 6.17, HBA 7, HBD 0, PSA 65.18, QED 0.25
Compound (SMILES): O=C1NCCc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)CCNC(=O)/C(=N\O)Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N/O
InChIKey: UXXAEQAYQWEARL-ATXSJROWSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P21817
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1019.13
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4cc(F)ccc43)C(F)(F)F)cc12
InChIKey: IFVFBECHNMWWHJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.42, ALogP 4.38, HBA 5, HBD 2, PSA 92.43, QED 0.56
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4ccc(F)cc43)C(F)(F)F)cc12
InChIKey: UIXFEXVEYQTVJF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.42, ALogP 4.38, HBA 5, HBD 2, PSA 92.43, QED 0.56
Compound (SMILES): O=C(OCc1ccccc1)N1CCCC(O)C1Cc1ccccc1
InChIKey: SFBIVCDKOUWRMB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.41, ALogP 3.39, HBA 3, HBD 1, PSA 49.77, QED 0.94
Compound (SMILES): COC(=O)N1CCCC(O)C1Cc1ccccc1
InChIKey: POSDQRWCKDKZRZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 1.82, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C1CCCN(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: DCGIGTCUEYOURR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.39, ALogP 3.6, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): CCCC(CC1(C(=O)Nc2cc(Cc3ccccc3)ccn2)CCCC1)C(=O)O
InChIKey: TZGRGYIVZRTXNF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 394.52, ALogP 5.06, HBA 3, HBD 2, PSA 79.29, QED 0.62
Compound (SMILES): CCCC(CC1(C(=O)Nc2ccc(=O)n(Cc3ccccc3)c2)CCCC1)C(=O)O
InChIKey: RHGOAASQRMLTGQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 410.51, ALogP 4.29, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIKey: BPAQPSPAKQECRH-SYAJIYQZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 576.83, ALogP 2.43, HBA 8, HBD 5, PSA 145.86, QED 0.28
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CCCCC4)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: UBPAEOZKMWKAHS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as MMTV-mediated transactivation of renilla luciferase gene in human A549 cells relative to Dexamethasone
Measurement: EC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 528.57, ALogP 5.97, HBA 5, HBD 2, PSA 92.43, QED 0.43
Compound (SMILES): CNC(=O)COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(CCC(C)C)c1=O)=N2
InChIKey: LGMNUQUKYFHEGD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 499.55, ALogP 1.64, HBA 9, HBD 3, PSA 151.98, QED 0.45
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)C(C)C)ccc3N2)c(O)c2cccnc21
InChIKey: RVXAJFQEHULQHB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 533.63, ALogP 2.86, HBA 9, HBD 3, PSA 159.82, QED 0.42
Compound (SMILES): CCCC(CC1(c2nnc(Cc3ccccc3)o2)CCCC1)C(=O)O
InChIKey: CKKKRJHYWGUIIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 342.44, ALogP 4.36, HBA 4, HBD 1, PSA 76.22, QED 0.77
Compound (SMILES): CCCC(CC1(NC(=O)c2ccc(=O)n(Cc3ccccc3)c2)CCCC1)C(=O)O
InChIKey: CMRYKCCZBRKSFY-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 410.51, ALogP 3.83, HBA 4, HBD 2, PSA 88.4, QED 0.66
Compound (SMILES): OB1OCc2ccccc21
InChIKey: XOQABDOICLHPIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 133.94
Compound (SMILES): OB1OCc2cc(F)ccc21
InChIKey: LFQDNHWZDQTITF-UHFFFAOYSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P26637
Assay: Inhibition of Saccharomyces cerevisiae cytoplasmic leucyl-tRNA synthetase after 2 mins
Measurement: Ki = 31400 nM (pChEMBL 4.5)
Descriptors: MW 151.93
Compound (SMILES): CCCN(CCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: UTWODMYAWGDPAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by inhibition of 8-OH-DPAT-induced decrease in forskolin-stimulated cAMP production
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 413.47, ALogP 3.8, HBA 3, HBD 2, PSA 71.35, QED 0.62
Compound (SMILES): Cn1c(O)c(C2=Nc3ccccc3/C2=N\OCCN2CCCC2)c2cccc(Br)c21
InChIKey: LEBAXTFUELGCGQ-LHLOQNFPSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 467.37, ALogP 4.6, HBA 6, HBD 1, PSA 62.35, QED 0.44
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCNC4)C(=O)N12.[Na+]
InChIKey: KPLQWZHWLPLTOU-WBFSQFMTSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae AmpC
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 304.33, ALogP 0.21, HBA 6, HBD 2, PSA 87.46, QED 0.6
Compound (SMILES): Cc1ccc(OCC2CN(C(=O)C3CC3c3ccccc3)CCO2)cn1
InChIKey: JQPBGRKMTKYABC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 352.43, ALogP 2.8, HBA 4, HBD 0, PSA 51.66, QED 0.83
Compound (SMILES): O=[N+]([O-])c1cnc(Sc2nnc(O)n2-c2ccc(OCc3ccccc3)cc2)s1
InChIKey: OWFFATZZLMFXGR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.47, ALogP 4.07, HBA 10, HBD 1, PSA 116.2, QED 0.35
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CS[C@H]2CNCC[C@H]2C(=O)N[C@@H](C)C(=O)N1
InChIKey: LDEJWKJPGCUIHM-PXEGCOJBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 514.76, ALogP 1.29, HBA 7, HBD 5, PSA 119.56, QED 0.26
Compound (SMILES): CCOc1nc(C(=O)NCc2cc(OC)ccc2OC)cc(N)c1C#N
InChIKey: OYPFBHGNPRGZHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.38, ALogP 1.88, HBA 7, HBD 2, PSA 119.49, QED 0.78
Compound (SMILES): CN1C2CCC1C1COC(=O)CCCCCCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: VSVUJKJXMNJRFE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human 5HTT
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 398.55, ALogP 4.48, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CN1C2CCC1C1COC(=O)CCCCCCCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: ZVUBOJJCNXGQFS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human 5HTT
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 412.57, ALogP 4.87, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: NSMUITYTUDRYSP-ZWDYZTTJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 652.8, ALogP 2.58, HBA 6, HBD 5, PSA 180.82, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2CN1
InChIKey: GBTCAHLJDYHAKJ-BOYZONONSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 632.81, ALogP 4.03, HBA 5, HBD 5, PSA 132.57, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCCN1
InChIKey: AIBOPTDBFGOAQA-ZELYBYEASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 584.76, ALogP 3.46, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: MNJTTYMJKZNPFK-LAJGZZDBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 587.73, ALogP 1.31, HBA 6, HBD 5, PSA 192.15, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: OJPUSZQXDWHXOL-JTOATLMJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 2884 nM (pChEMBL 5.539999961853027)
Descriptors: MW 678.83, ALogP 3.56, HBA 6, HBD 5, PSA 172.37, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: NSMUITYTUDRYSP-JDIHBLRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 652.8, ALogP 2.58, HBA 6, HBD 5, PSA 180.82, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2CN1
InChIKey: GBTCAHLJDYHAKJ-HXWWAPRJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 632.81, ALogP 4.03, HBA 5, HBD 5, PSA 132.57, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCCN1
InChIKey: AIBOPTDBFGOAQA-VHBSPPJTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 584.76, ALogP 3.46, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): O=c1c(Cn2ccnc2)c(-c2ccccc2)oc2ccccc12
InChIKey: CAKKGEJFZFTSEV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 302.33, ALogP 3.7, HBA 4, HBD 0, PSA 48.03, QED 0.58
Compound (SMILES): O=c1c(Cn2ccnc2)c(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12
InChIKey: QRPSGPSYOIPDIF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 347.33, ALogP 3.61, HBA 6, HBD 0, PSA 91.17, QED 0.42
Compound (SMILES): CCCCNC(=O)Oc1ccc(-c2nccs2)cc1
InChIKey: HIQUBTZOYOZSPC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL-like activity in Wistar rat cerebellar membranes
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 276.36, ALogP 3.7, HBA 4, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(O)cc1)c1ccc(F)cc1
InChIKey: WROGOTHXLJWPOD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 330.34, ALogP 2.48, HBA 7, HBD 1, PSA 80.9, QED 0.57
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1csc(-c2ccccc2)n1
InChIKey: VUCXDZFBUQPCSE-BUVRLJJBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 390.54, ALogP 6.08, HBA 6, HBD 1, PSA 50.17, QED 0.33
Compound (SMILES): CCCN(CCCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: AWTICCZHEMZKBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by inhibition of 8-OH-DPAT-induced decrease in forskolin-stimulated cAMP production
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.52, ALogP 4.58, HBA 3, HBD 2, PSA 71.35, QED 0.48
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2
InChIKey: TWAQVUKMYNLEQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by inhibition of 8-OH-DPAT-induced decrease in forskolin-stimulated cAMP production
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 425.48, ALogP 3.8, HBA 3, HBD 2, PSA 71.35, QED 0.6
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCCO4)C(=O)N12.[Na+]
InChIKey: DUZDUHWRVNZELT-VTYRZHMASA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae AmpC
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 305.32, ALogP 0.89, HBA 6, HBD 1, PSA 84.66, QED 0.65
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C/c3cn4c(n3)CSCC4)C(=O)N12.[Na+]
InChIKey: HHGFWQVGBHTXHX-COUKRICUSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae AmpC
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 321.38, ALogP 1.35, HBA 6, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)NCc4ccccc4)ccc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1
InChIKey: RLWMUNJYSAVUMR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 670.21, ALogP 9.74, HBA 5, HBD 2, PSA 93.45, QED 0.15
Compound (SMILES): CN(C)C(=O)c1ccc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c(-c2ccc(Cl)cc2)c1
InChIKey: UXRKKYJFCINMEN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 608.14, ALogP 8.51, HBA 5, HBD 1, PSA 84.66, QED 0.19
Compound (SMILES): C=CCNc1c(O)cc2nc3oc2c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C\3C.Cl
InChIKey: YOWXJXWEYFWLFE-WAQHJHMASA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of BODIPY-AG binding to dog Grp94
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.7, ALogP 5.11, HBA 9, HBD 4, PSA 149.3, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(N)=O
InChIKey: FNFZQQODQFFMFA-FKBYJHNVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 1364.7
Compound (SMILES): CCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C\CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C
InChIKey: YFVXRNZNJJXEKV-XXMMLETASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 673.94, ALogP 2.35, HBA 9, HBD 6, PSA 174.96, QED 0.14
Compound (SMILES): Cc1nnc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc(OCc2ccccc2)cc1
InChIKey: VCRUSJZSLNZBGD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 425.5, ALogP 4.67, HBA 9, HBD 0, PSA 95.97, QED 0.31
Compound (SMILES): C/C(=N\OC(=O)Nc1ccccc1)c1sc2ccccc2c1C
InChIKey: GHYSSHUTYYSGAR-DEDYPNTBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.41, ALogP 5.18, HBA 4, HBD 1, PSA 50.69, QED 0.41
Compound (SMILES): CCOc1nc(NCc2cc(OC)ccc2OC)cc(N)c1C#N
InChIKey: JIQIVSONTICDKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 2.56, HBA 7, HBD 2, PSA 102.42, QED 0.8
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3-c3ccccc3)cc1Cl)n2C1CCCCC1
InChIKey: AOWDAFXHSGUPCK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 537.06, ALogP 8.81, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3-c3ccccc3)cc1C(F)(F)F)n2C1CCCCC1
InChIKey: WKBJPSSQTDQRLU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 570.61, ALogP 9.17, HBA 4, HBD 1, PSA 64.35, QED 0.21
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIKey: JLJLVMCBFYHKKP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 612.1, ALogP 8.3, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XKYMZQTXPYJTEU-QHTGUUQRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 1337.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: CNHRBELCJCTUML-NGTAMTFRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 795.04, ALogP 1.68, HBA 9, HBD 9, PSA 260.86, QED 0.07
Compound (SMILES): CN1C2CCC1C1COC(=O)CCCCCCCCCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: KZXIQLJNAIYPLZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human 5HTT
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 440.63, ALogP 5.65, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): CN1C2CCC1C1COC(=O)Cc3ccc(cc3)CC(=O)Nc3ccc(cc3)C1C2
InChIKey: MTTQVAJJGOFFBH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human 5HTT
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 404.51, ALogP 3.53, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: MNJTTYMJKZNPFK-WXIAYYLYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 1617 nM (pChEMBL 5.789999961853027)
Descriptors: MW 587.73, ALogP 1.31, HBA 6, HBD 5, PSA 192.15, QED 0.11
Compound (SMILES): O=c1c(Cn2ccnc2)c(-c2ccc(Br)cc2)oc2ccccc12
InChIKey: VPZRWXUJDQPWSY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 381.23, ALogP 4.47, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): N#Cc1ccc(-c2oc3ccccc3c(=O)c2Cn2ccnc2)cc1
InChIKey: IOBDYJIIOAQKGQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 327.34, ALogP 3.58, HBA 5, HBD 0, PSA 71.82, QED 0.58
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O
InChIKey: ARWCLLJIZYWWEN-HKIDEBSPSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Activation of mouse RNase L assessed as ability to cleave 5'-[32P]r(C11U2C7)
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1414.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NCC(CCCCN)NC(=O)CNC(=O)C(CNCCN)CNCCN)C(C)(C)C)C(=O)O
InChIKey: XXQNJIPZSZMHCW-FZJJICHOSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-NT from human NTS1R expressed in WiDr cells
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 1018.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NCC(CCCN=C(N)N)NC(=O)CNC(=O)C(CNCCN)CNCCN)C(C)(C)C)C(=O)O
InChIKey: GDXILVHURHRHQL-DTKPYEPFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-NT from NTS1R in human exocrine ductal pancreatic carcinoma
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1046.33
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H]2O)[C@@H]1O
InChIKey: ARWCLLJIZYWWEN-ALXODACISA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Activation of mouse RNase L assessed as ability to cleave 5'-[32P]r(C11U2C7)
Measurement: EC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1414.83
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CCS/C=C/c2ccccc2)n1
InChIKey: BSDAJTXAUQROTL-CSKARUKUSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 376.5, ALogP 3.98, HBA 6, HBD 1, PSA 68.29, QED 0.53
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2
InChIKey: LLOLAUBGIFBYRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by inhibition of 8-OH-DPAT-induced decrease in forskolin-stimulated cAMP production
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 453.53, ALogP 4.58, HBA 3, HBD 2, PSA 71.35, QED 0.47
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: ZLUKFUCCMBNVOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by inhibition of 8-OH-DPAT-induced decrease in forskolin-stimulated cAMP production
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 453.53, ALogP 4.73, HBA 3, HBD 2, PSA 71.35, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccc(Cl)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)cc1
InChIKey: YFVKICOQRQSENA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 551.09, ALogP 9.11, HBA 4, HBD 1, PSA 64.35, QED 0.22
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(N)=O)C(=O)N[C@@H](Cc2ccc(NC(N)=O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: HZUIVSBKZLYWMW-ODJGMTLASA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of [125I](Leu8,DTrp22,Tyr25)-SRIF28 binding to human sst5
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1133.33
Compound (SMILES): NC(=O)c1ccc(-c2ccc(Cl)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)cc1
InChIKey: FSCIOEAQSHSDMS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 580.08, ALogP 7.91, HBA 5, HBD 2, PSA 107.44, QED 0.19
Compound (SMILES): N#Cc1ccc(-c2ccc(Cl)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)cc1
InChIKey: FQUMRIWAJBYZSF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 562.07, ALogP 8.68, HBA 5, HBD 1, PSA 88.14, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XWARFOLJTAZYGE-PXHCMJEMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 1223.42
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(N)=O)C(=O)N[C@@H](Cc2ccc(NC(N)=O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: HZUIVSBKZLYWMW-VNSWYONZSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of [125I](Leu8,DTrp22,Tyr25)-SRIF28 binding to human sst5
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1133.33
Compound (SMILES): CONC(=O)Nc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC(N)=O)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: JJFIHJLYGXBAFI-ZWPYVRRPSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of [125I](Leu8,DTrp22,Tyr25)-SRIF28 binding to human sst5
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1163.35
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O
InChIKey: XNCLQDHGWMNJRY-XJVQTVDVSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of [125I](Leu8,DTrp22,Tyr25)-SRIF28 binding to human sst5
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 784.96, ALogP -0.31, HBA 11, HBD 10, PSA 270.86, QED 0.09