lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCc1cccc2c1Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: UPYFAABHFADVIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 354.41, ALogP 4.51, HBA 3, HBD 3, PSA 69.14, QED 0.45
Compound (SMILES): OCc1ccc2c(c1)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2
InChIKey: BERKODPQGRAHDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 354.41, ALogP 4.51, HBA 3, HBD 3, PSA 69.14, QED 0.45
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1Cc1c(F)cccc1F
InChIKey: YMOMBCSJYZNOLD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse transcriptase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 294.69, ALogP 3.31, HBA 2, HBD 1, PSA 37.79, QED 0.77
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: PZYJPOPJUOPKCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 336.8, ALogP 2.84, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(N)=O)C1CCCCC1
InChIKey: UPTBAQYFWWXHPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 453.57, ALogP 3.63, HBA 6, HBD 2, PSA 110.32, QED 0.57
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O)C1CCCCC1
InChIKey: NSSNPHNDZBWWAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 447.54, ALogP 3.57, HBA 5, HBD 2, PSA 110.32, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2nc3cc(C(=O)N(C)C4CCCCC4)ccc3n2CCC(N)=O)cc1
InChIKey: VYOIHSHYYYZOMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 477.57, ALogP 3.58, HBA 6, HBD 2, PSA 119.55, QED 0.51
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1
InChIKey: TUOSYWCFRFNJBS-BHVANESWSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as unbound drug level causing inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 0.0113 nM (pChEMBL 10.949999809265137)
Descriptors: MW 674.72, ALogP 8.25, HBA 4, HBD 2, PSA 83.44, QED 0.16
Compound (SMILES): Nc1nc[nH]n1
InChIKey: KLSJWNVTNUYHDU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 84.08, ALogP -0.61, HBA 3, HBD 2, PSA 67.59, QED 0.44
Compound (SMILES): COc1cc(OCC(=O)O)c(C)cc1SCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: ONKOHQZZVMTPOM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 492.52, ALogP 6.36, HBA 5, HBD 1, PSA 64.99, QED 0.33
Compound (SMILES): Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)O
InChIKey: YJRSXDGYNINSJU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA assay
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 462.49, ALogP 6.35, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c(Cl)cc1OCC(=O)O
InChIKey: XXXMKMSHRBZEPM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 496.93, ALogP 7, HBA 4, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c1CCCO2
InChIKey: CUOCCHDGPRTEAX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA assay
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 504.53, ALogP 6.37, HBA 5, HBD 1, PSA 64.99, QED 0.34
Compound (SMILES): Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c(c1OCC(=O)O)CCCO2
InChIKey: KOEHFAAAJFPVKP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 518.55, ALogP 6.67, HBA 5, HBD 1, PSA 64.99, QED 0.32
Compound (SMILES): Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c(c1OCC(=O)O)CCC2
InChIKey: RWRTYMGJKGDYLQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 502.55, ALogP 6.84, HBA 4, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2
InChIKey: IVINVXPMKZERSK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 488.53, ALogP 6.53, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(Cl)cc3)cc2)c2c1CCC2
InChIKey: PUTRDWOXGQZTNK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA assay
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 454.98, ALogP 6.16, HBA 4, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): COc1ccc(COc2ccc(CSc3ccc(OCC(=O)O)c4c3CCC4)cc2)cc1
InChIKey: BONGLINICVKANL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA assay
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.56, ALogP 5.52, HBA 5, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(COc2ccc(CSc3ccc(OCC(=O)O)c4c3CCC4)cc2)cc1
InChIKey: SNUCWTMFDGLTCI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 476.64, ALogP 6.81, HBA 4, HBD 1, PSA 55.76, QED 0.34
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccccc3)cc2)c2c1CCC2
InChIKey: XWYVNCGVZFRLFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.53, ALogP 5.51, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3cc(Cl)ccc3Cl)cc2)c2c1CCC2
InChIKey: JPCMVIVXKCMDJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA assay
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 489.42, ALogP 6.82, HBA 4, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(F)cc3)cc2)c2c1CCC2
InChIKey: AXULCJXNLKWOCT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.52, ALogP 5.65, HBA 4, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(F)cc3C(F)(F)F)cc2)c2c1CCC2
InChIKey: PIWIBUHURPMRHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA assay
Measurement: IC50 = 3481 nM (pChEMBL 5.460000038146973)
Descriptors: MW 506.52, ALogP 6.67, HBA 4, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): O=C(O)COc1ccc(SCc2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
InChIKey: OKTZSQCGQXXCKS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.52, ALogP 6.67, HBA 4, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): O=C(O)COc1ccc(SCc2ccccc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
InChIKey: UQDCLZWSSZJCMF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.53, ALogP 6.53, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(F)cc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
InChIKey: QNQHQOYJFFIDLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 506.52, ALogP 6.67, HBA 4, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): O=C(O)COc1ccc(SCc2cccc(F)c2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
InChIKey: NSJSTGUEUJRILC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 506.52, ALogP 6.67, HBA 4, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): O=C(O)COc1ccc(SCc2c(F)cccc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
InChIKey: CDKVMZDUGNDTMQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.52, ALogP 6.67, HBA 4, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: WZZIQHIQMWJNLU-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Binding affinity to rat bradykinin B1 receptor
Measurement: Ki = 1646 nM (pChEMBL 5.78000020980835)
Descriptors: MW 486.85, ALogP 4.32, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1
InChIKey: BKUMVXIXUVYKDQ-GHXNOFRVSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 14966 nM (pChEMBL 4.829999923706055)
Descriptors: MW 349.39, ALogP 1.73, HBA 6, HBD 3, PSA 126.25, QED 0.73
Compound (SMILES): C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CCN(C)CC1)n2C)c1ccccc1
InChIKey: YORQISSGMDZWMJ-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by kinase-Glo luminescent assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 495.59, ALogP 3.26, HBA 9, HBD 1, PSA 97, QED 0.4
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1
InChIKey: FJJJERLTHDXEPT-JYRVWZFOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 363.42, ALogP 1.99, HBA 6, HBD 3, PSA 112.26, QED 0.72
Compound (SMILES): CONC(=O)c1cc2c(N[C@@H](C)c3ccccc3)nc(-n3cnc4ccncc43)nc2n1C
InChIKey: VKQLWIKRVRNIRP-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by kinase-Glo luminescent assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 442.48, ALogP 3.17, HBA 9, HBD 2, PSA 111.78, QED 0.39
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1
InChIKey: BIUSOGXDWCLKOI-WJDWOHSUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 420.52, ALogP 1.93, HBA 7, HBD 3, PSA 115.5, QED 0.59
Compound (SMILES): C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)NCCN(C)C)n2C)c1ccccc1
InChIKey: PIVJMAKIXQYHOB-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by kinase-Glo luminescent assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 483.58, ALogP 3.17, HBA 9, HBD 2, PSA 105.79, QED 0.35
Compound (SMILES): C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)NS(C)(=O)=O)n2C)c1ccccc1
InChIKey: PFVBQDGXJUNELS-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by kinase-Glo luminescent assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 490.55, ALogP 2.56, HBA 10, HBD 2, PSA 136.69, QED 0.37
Compound (SMILES): COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: CTTRNBSBIYRLLN-SNVBAGLBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 521.29, ALogP 4.97, HBA 4, HBD 2, PSA 84.5, QED 0.42
Compound (SMILES): C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)NCCCN1CCOCC1)n2C)c1ccccc1
InChIKey: MXWHTSIBOUKPHF-FQEVSTJZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by kinase-Glo luminescent assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 539.64, ALogP 3.33, HBA 10, HBD 2, PSA 115.02, QED 0.27
Compound (SMILES): N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)o2)S1
InChIKey: RGVVHQNJKUNSFQ-WDZFZDKYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 417.39, ALogP 2.75, HBA 6, HBD 3, PSA 126.25, QED 0.66
Compound (SMILES): C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CCOCC1)n2C)c1ccccc1
InChIKey: MTKCYOINNNUGKU-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by kinase-Glo luminescent assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 482.55, ALogP 3.35, HBA 9, HBD 1, PSA 102.99, QED 0.41
Compound (SMILES): C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)NCCCn1ccnc1)n2C)c1ccccc1
InChIKey: GJXKBHVQEUJUGU-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by kinase-Glo luminescent assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 520.6, ALogP 3.89, HBA 10, HBD 2, PSA 120.37, QED 0.28
Compound (SMILES): COCCNC(=O)c1cc2c(N[C@@H](C)c3ccccc3)nc(-n3cnc4ccncc43)nc2n1C
InChIKey: NMFYXMHYCDPDBI-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by kinase-Glo luminescent assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 470.54, ALogP 3.25, HBA 9, HBD 2, PSA 111.78, QED 0.33
Compound (SMILES): N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(Cl)c3)o2)S1
InChIKey: AWYIDZJUHWGVPJ-WDZFZDKYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 383.84, ALogP 2.39, HBA 6, HBD 3, PSA 126.25, QED 0.7
Compound (SMILES): COC[C@H](C)Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CCN(C)CC1)n2C
InChIKey: SXSFJPFPADZTNN-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by kinase-Glo luminescent assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 463.55, ALogP 1.54, HBA 10, HBD 1, PSA 106.23, QED 0.46
Compound (SMILES): COc1ccc(Cl)c(Nc2nc(-n3cnc4ccncc43)nc3c2cc(C(=O)N2CCN(C)CC2)n3C)c1
InChIKey: VZJQVOZCBLRROZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by kinase-Glo luminescent assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 532.01, ALogP 3.5, HBA 10, HBD 1, PSA 106.23, QED 0.37
Compound (SMILES): C/C(=C1/SC(=N)NC1=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: AKFVRSQELXTCFW-JYRVWZFOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 363.42, ALogP 2.12, HBA 6, HBD 3, PSA 126.25, QED 0.72
Compound (SMILES): C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CCN(C)CC1)n2C)C(C)(C)O
InChIKey: OOFLZIIXCQFQOK-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by kinase-Glo luminescent assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 477.57, ALogP 1.66, HBA 10, HBD 2, PSA 117.23, QED 0.45
Compound (SMILES): C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)NS(=O)(=O)c1ccccc1)n2C)c1ccccc1
InChIKey: YMMDELZWPXRMGE-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by kinase-Glo luminescent assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 552.62, ALogP 3.99, HBA 10, HBD 2, PSA 136.69, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)cc1
InChIKey: JNPRTUHVCHGFHJ-GHXNOFRVSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 237.15 nM (pChEMBL 6.619999885559082)
Descriptors: MW 350.38, ALogP 1.92, HBA 6, HBD 2, PSA 119.47, QED 0.82
Compound (SMILES): CN1CCN(C(=O)c2cc3c(NC(C)(C)C)nc(-n4cnc5ccncc54)nc3n2C)CC1
InChIKey: FYQQKGXVWKPQPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by kinase-Glo luminescent assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 447.55, ALogP 2.3, HBA 9, HBD 1, PSA 97, QED 0.51
Compound (SMILES): C[C@@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CCN(C)CC1)n2C)c1ccccc1
InChIKey: YORQISSGMDZWMJ-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by kinase-Glo luminescent assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 495.59, ALogP 3.26, HBA 9, HBD 1, PSA 97, QED 0.4
Compound (SMILES): CN1CCN(C(=O)c2cc3c(NCc4ccccc4F)nc(-n4cnc5ccncc54)nc3n2C)CC1
InChIKey: KKXMMGZDHJEHEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by kinase-Glo luminescent assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 499.55, ALogP 2.84, HBA 9, HBD 1, PSA 97, QED 0.4
Compound (SMILES): Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1
InChIKey: CEXBEGBNDJVZPK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 403.41, ALogP 2.43, HBA 7, HBD 3, PSA 128.28, QED 0.56
Compound (SMILES): Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1
InChIKey: NYAGCZSLJIRCHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 387.41, ALogP 2.72, HBA 6, HBD 2, PSA 108.05, QED 0.7
Compound (SMILES): Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)c(Cl)c3)c(O)c(=O)c2c1
InChIKey: QKUXZFIUKOCULS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.86, ALogP 3.37, HBA 6, HBD 2, PSA 108.05, QED 0.66
Compound (SMILES): Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)c(Br)c3)c(O)c(=O)c2c1
InChIKey: ZTKKJFAJTKWNOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 466.31, ALogP 3.48, HBA 6, HBD 2, PSA 108.05, QED 0.6
Compound (SMILES): Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)c(C#N)c3)c(O)c(=O)c2c1
InChIKey: WWZIGIHYULFNFK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.42, ALogP 2.59, HBA 7, HBD 2, PSA 131.84, QED 0.66
Compound (SMILES): Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)c(C(F)(F)F)c3)c(O)c(=O)c2c1
InChIKey: JMPLGCVMPMVPMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 455.41, ALogP 3.74, HBA 6, HBD 2, PSA 108.05, QED 0.61
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)c2c1CCC2
InChIKey: MQQUYERLSYUAIA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 504.53, ALogP 6.41, HBA 5, HBD 1, PSA 64.99, QED 0.32
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): c1ccc2c(-c3cnc4[nH]nc(-c5nc6ccccc6[nH]5)c4c3)cncc2c1
InChIKey: UBDAMLJKQGPQFB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 362.4, ALogP 4.72, HBA 4, HBD 2, PSA 83.14, QED 0.47
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1O
InChIKey: KAICHBSRWFIESE-UITAMQMPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 251.26, ALogP 1.72, HBA 5, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1OCC(=O)O
InChIKey: DLKPSHJFPIKYCB-WZUFQYTHSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Sus scrofa
UniProt: P50578
Assay: Inhibition of pig ALR1 assessed as decrease in NADPH absorbance by spectrophotometry
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 367.34, ALogP 1.28, HBA 7, HBD 2, PSA 130.44, QED 0.68
Compound (SMILES): COc1cc(-c2csc3c(N)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: NXOHQIMOLIIQMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.53, ALogP 4.88, HBA 7, HBD 3, PSA 108.19, QED 0.37
Compound (SMILES): COc1cc(-c2csc3c(NC(=O)CCN4CCCC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: FBPGKQDWCDVDJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 = 45290 nM (pChEMBL 4.340000152587891)
Descriptors: MW 568.7, ALogP 5.72, HBA 8, HBD 3, PSA 114.51, QED 0.22
Compound (SMILES): COc1cc(-c2csc3c(NC(=O)NCCN4CCCC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: VWOCJYLYEFQULE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 583.72, ALogP 5.52, HBA 8, HBD 4, PSA 126.54, QED 0.19
Compound (SMILES): COc1cc(-c2csc3c(C(=O)O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: MWJFNVFDZCFPPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.53, ALogP 5, HBA 7, HBD 3, PSA 119.47, QED 0.33
Compound (SMILES): COc1cc(-c2csc3c(C(N)=O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: ZDVCYYIVZCYZRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 471.54, ALogP 4.4, HBA 7, HBD 3, PSA 125.26, QED 0.35
Compound (SMILES): COc1cc(-c2csc3c(C(=O)NCCN(C)C)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: PKOSLEYNVYFBGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 542.67, ALogP 4.59, HBA 8, HBD 3, PSA 114.51, QED 0.26
Compound (SMILES): COc1cc(-c2csc3c(C(=O)N4CCN(C)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: OLYJKDUGZAYMCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 554.68, ALogP 4.69, HBA 8, HBD 2, PSA 105.72, QED 0.33
Compound (SMILES): COc1cc(-c2csc3c(C(=O)NCCN4CCCC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: VCHBPSBTFPJNQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 568.7, ALogP 5.12, HBA 8, HBD 3, PSA 114.51, QED 0.24
Compound (SMILES): COc1cc(-c2csc3c(/C=C/C(N)=O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: OFAXDINKUHRRHD-CSKARUKUSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 497.58, ALogP 4.8, HBA 7, HBD 3, PSA 125.26, QED 0.29
Compound (SMILES): COc1cc(-c2csc3c2C(N)=NCC3/C=C/C(=O)NC2CCNCC2)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: MFWAQKDWCCUZIR-CSKARUKUSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 582.73, ALogP 4.39, HBA 8, HBD 4, PSA 122.77, QED 0.24
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CO)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: LZUIUNLRQLIPOW-FNORWQNLSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 484.58, ALogP 5.3, HBA 7, HBD 3, PSA 102.4, QED 0.3
Compound (SMILES): COc1cc(-c2csc3c(CCCO)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: BGPDVHQUNWLDHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.6, ALogP 5.22, HBA 7, HBD 3, PSA 102.4, QED 0.29
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: ILBNLOZJWDFVCU-FNORWQNLSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 483.6, ALogP 5.27, HBA 7, HBD 3, PSA 108.19, QED 0.3
Compound (SMILES): CCN(CC)C/C=C\c1cnc(N)c2c(-c3ccc(NC(=O)c4cc5ccccc5n4C)c(OC)c3)csc12
InChIKey: HFNVVIKLQRUGQK-LUAWRHEFSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 539.71, ALogP 6.65, HBA 7, HBD 2, PSA 85.41, QED 0.22
Compound (SMILES): CCN(CC)C/C=C/c1cnc(N)c2c(-c3ccc(NC(=O)c4cc5ccccc5n4C)c(OC)c3)csc12
InChIKey: HFNVVIKLQRUGQK-PKNBQFBNSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 539.71, ALogP 6.65, HBA 7, HBD 2, PSA 85.41, QED 0.22
Compound (SMILES): CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: CJJSYYLZHUPKBQ-SDXDJHTJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 352.59, ALogP 5.52, HBA 4, HBD 0, PSA 15.6, QED 0.65
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CNS(C)(=O)=O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: PPMIDRHAKGRIKM-SOFGYWHQSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 561.69, ALogP 4.86, HBA 8, HBD 3, PSA 128.34, QED 0.25
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CNC(=O)Nc4ccccc4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: CJSQOSUWJWUEGC-CSKARUKUSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 602.72, ALogP 7.13, HBA 7, HBD 4, PSA 123.3, QED 0.15
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CNC(C)=O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: OSBSHONVJZRYJR-SOFGYWHQSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 525.63, ALogP 5.45, HBA 7, HBD 3, PSA 111.27, QED 0.26
Compound (SMILES): CCC1(CC)CS/C(=N\c2ccccc2C(C)C)N(C(=S)SC)C1
InChIKey: DXKOBTCZRMSTAD-JZJYNLBNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.65, ALogP 6.3, HBA 4, HBD 0, PSA 15.6, QED 0.57
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN4CCN(C)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: NDNFHQMGFQRRBP-SOFGYWHQSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 566.73, ALogP 5.56, HBA 8, HBD 2, PSA 88.65, QED 0.27
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN4CCN(c5ccccc5)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: MUWSIXAPOWUMQR-CSKARUKUSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 628.8, ALogP 7.13, HBA 8, HBD 2, PSA 88.65, QED 0.19
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN4CCN(C)C(=O)C4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: WTVUASDNYHGXRT-SOFGYWHQSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 580.71, ALogP 5.09, HBA 8, HBD 2, PSA 105.72, QED 0.28
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CNC4CCNCC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: DAQLGBCGVAJYAG-FNORWQNLSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 566.73, ALogP 5.65, HBA 8, HBD 4, PSA 106.23, QED 0.19
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN[C@H]4CC[C@H](N)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: FRQGIFZNGIECRT-LSKJDRFGSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 580.76, ALogP 6.17, HBA 8, HBD 4, PSA 120.22, QED 0.17
Compound (SMILES): CSC(=S)N1CC2(CCCC2)CS/C1=N\c1ccccc1C(C)C
InChIKey: YJLQIWLIOIXJFX-JZJYNLBNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 378.63, ALogP 6.05, HBA 4, HBD 0, PSA 15.6, QED 0.58
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN[C@H]4CC[C@@H](N)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: FRQGIFZNGIECRT-XPNRABICSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 580.76, ALogP 6.17, HBA 8, HBD 4, PSA 120.22, QED 0.17
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccccc1C(C)C
InChIKey: VZQYVNIVEHUAAG-UZYVYHOESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 392.66, ALogP 6.44, HBA 4, HBD 0, PSA 15.6, QED 0.54
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN4CCC(O)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: KVZQUFXKOOQCNY-FNORWQNLSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 567.72, ALogP 5.77, HBA 8, HBD 3, PSA 105.64, QED 0.23
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc(C(C)C)c1
InChIKey: CBHIRTLETMWDKZ-UZYVYHOESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 392.66, ALogP 6.44, HBA 4, HBD 0, PSA 15.6, QED 0.54
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccc(C(C)C)cc1
InChIKey: IRYBTTRSBWJCIU-UZYVYHOESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.66, ALogP 6.44, HBA 4, HBD 0, PSA 15.6, QED 0.54
Compound (SMILES): COc1ccccc1/N=C1\SCC2(CCCCC2)CN1C(=S)SC
InChIKey: WNLPICMXFSRWRC-MNDPQUGUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.6, ALogP 5.33, HBA 5, HBD 0, PSA 24.83, QED 0.65
Compound (SMILES): COc1cccc(/N=C2\SCC3(CCCCC3)CN2C(=S)SC)c1
InChIKey: ULWUDPXCCFIOGU-MNDPQUGUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 380.6, ALogP 5.33, HBA 5, HBD 0, PSA 24.83, QED 0.65
Compound (SMILES): COc1ccc(/N=C2\SCC3(CCCCC3)CN2C(=S)SC)cc1
InChIKey: UNJWCCBKNPBZBO-MNDPQUGUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 380.6, ALogP 5.33, HBA 5, HBD 0, PSA 24.83, QED 0.65
Compound (SMILES): CCc1ccc(/N=C2\SCC3(CCCCC3)CN2C(=S)SC)cc1
InChIKey: HLUAOFFXZVLDCJ-JZJYNLBNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 378.63, ALogP 5.88, HBA 4, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): CCCc1ccc(/N=C2\SCC3(CCCCC3)CN2C(=S)SC)cc1
InChIKey: QYVRBRNOALCYIZ-UZYVYHOESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 392.66, ALogP 6.27, HBA 4, HBD 0, PSA 15.6, QED 0.56
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccc(C(F)(F)F)cc1
InChIKey: QUYQGWYDVFNKMH-JCMHNJIXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 418.58, ALogP 6.34, HBA 4, HBD 0, PSA 15.6, QED 0.49
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccc(OC(F)(F)F)cc1
InChIKey: SUZMIXFXCJNFFN-JCMHNJIXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 434.57, ALogP 6.22, HBA 5, HBD 0, PSA 24.83, QED 0.51
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccc(C#N)cc1
InChIKey: BCQISXRXOQRPFE-SILNSSARSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 375.59, ALogP 5.19, HBA 5, HBD 0, PSA 39.39, QED 0.63
Compound (SMILES): CCOc1ccccc1/N=C1\SCC2(CCCCC2)CN1C(=S)SC
InChIKey: SXFGFUVAZIUCCH-JZJYNLBNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 394.63, ALogP 5.72, HBA 5, HBD 0, PSA 24.83, QED 0.61
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccccc1C(F)(F)F
InChIKey: DIRZYMAGAIGCPF-JCMHNJIXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 418.58, ALogP 6.34, HBA 4, HBD 0, PSA 15.6, QED 0.49
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccccc1OC(F)(F)F
InChIKey: NECVZBRDVHPRID-JCMHNJIXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 434.57, ALogP 6.22, HBA 5, HBD 0, PSA 24.83, QED 0.51
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc(C)c1C
InChIKey: QBZXEGBVGMIQEY-JZJYNLBNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 378.63, ALogP 5.94, HBA 4, HBD 0, PSA 15.6, QED 0.56
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2c1CCC2
InChIKey: RIUIINZHASNDFH-UZYVYHOESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 390.64, ALogP 5.81, HBA 4, HBD 0, PSA 15.6, QED 0.56
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2c1CCCC2
InChIKey: QTNJPJCYFWXXDA-QOCHGBHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.67, ALogP 6.2, HBA 4, HBD 0, PSA 15.6, QED 0.52
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccc2c(c1)CCCC2
InChIKey: UOYSBPKIYFTDBC-QOCHGBHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.67, ALogP 6.2, HBA 4, HBD 0, PSA 15.6, QED 0.52
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2ccccc12
InChIKey: UDEUILCJIUDPIH-QOCHGBHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.64, ALogP 6.47, HBA 4, HBD 0, PSA 15.6, QED 0.51
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2ncccc12
InChIKey: VNEIXZRPLSFOCH-PYCFMQQDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 401.63, ALogP 5.87, HBA 5, HBD 0, PSA 28.49, QED 0.56
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2nsnc12
InChIKey: RLNQHPLWCTURNS-SDXDJHTJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 408.64, ALogP 5.33, HBA 7, HBD 0, PSA 41.38, QED 0.59
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2nonc12
InChIKey: BZNXLOXJKYFBIA-SDXDJHTJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 392.58, ALogP 4.86, HBA 7, HBD 0, PSA 54.52, QED 0.64
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2c1CCCN2C
InChIKey: WXJPHGUKYWDHIA-QOCHGBHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 419.69, ALogP 5.7, HBA 5, HBD 0, PSA 18.84, QED 0.54
Compound (SMILES): CC(C)=CCc1c(O)ccc(-c2cc3ccc(O)cc3o2)c1O
InChIKey: JTWAOWXXBMXCGP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 310.35, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.61
Compound (SMILES): N[C@H]1C[C@@H](N2CCn3c(nnc3C(F)(F)F)C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: CNKRZILQBKJWDS-WMFXKJRFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.37, ALogP 3.19, HBA 5, HBD 1, PSA 59.97, QED 0.6
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3ccccc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: HODJCMYQBLFCSM-MDOVXXIYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 346.4, ALogP 4.08, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnc(C4CC4)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: MFPLFCBEVVPYPT-KSMMKXTCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 388.44, ALogP 3.75, HBA 4, HBD 1, PSA 55.04, QED 0.81
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cncnc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: QTMJMQHWIYCNRI-JKDFXYPNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.37, ALogP 2.87, HBA 4, HBD 1, PSA 55.04, QED 0.85
Compound (SMILES): Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl
InChIKey: HUVHMQXDGTUBFP-PWSUYJOCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse C2C12 cells by receptor transactivation assay
Measurement: EC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 341.78, ALogP 0.55, HBA 5, HBD 1, PSA 101.71, QED 0.8
Compound (SMILES): Cc1c(N2C(=O)[C@@H]3[C@@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl
InChIKey: HUVHMQXDGTUBFP-JQWIXIFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse C2C12 cells by receptor transactivation assay
Measurement: EC50 = 2959 nM (pChEMBL 5.53000020980835)
Descriptors: MW 341.78, ALogP 0.55, HBA 5, HBD 1, PSA 101.71, QED 0.8
Compound (SMILES): Cc1c(N2C(=O)[C@]3(C)[C@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl
InChIKey: PWIDXUOBBNJXQW-RISCZKNCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse C2C12 cells by receptor transactivation assay
Measurement: EC50 = 1251 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.8, ALogP 0.94, HBA 5, HBD 1, PSA 101.71, QED 0.81
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(CC(=O)O)csc2c1
InChIKey: OWQMSVAYBUHJBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 463.5, ALogP 6.56, HBA 5, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): Cc1c(N2C(=O)[C@@H]3C[C@H](O)CN3S2(=O)=O)ccc(C#N)c1Cl
InChIKey: FTABTFYBUJCWJD-ONGXEEELSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse C2C12 cells by receptor transactivation assay
Measurement: EC50 = 3517 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.78, ALogP 0.55, HBA 5, HBD 1, PSA 101.71, QED 0.8