lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCSc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1
InChIKey: MGZYECCDJBJINR-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis MurI
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 363.44, ALogP 3.94, HBA 6, HBD 1, PSA 69.62, QED 0.41
Compound (SMILES): CCCCOc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1
InChIKey: VKAFWYFTZZHVKE-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis MurI
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 347.37, ALogP 3.22, HBA 6, HBD 1, PSA 78.85, QED 0.69
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CN(C)C)CC4)cc3)n2)n1C(C)C
InChIKey: SNNGPRMPZIXZQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462.6, ALogP 3.18, HBA 8, HBD 1, PSA 82.42, QED 0.58
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)ncc2F)n1C(C)C
InChIKey: IBQDZKBTVFJMSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.52, ALogP 2.75, HBA 8, HBD 2, PSA 99.41, QED 0.59
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)n1C(C)C
InChIKey: DFCUTNCAGIEUFG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.48, ALogP 3.81, HBA 7, HBD 1, PSA 68.1, QED 0.73
Compound (SMILES): Cc1ccc(C(C(=O)NCCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: WIYSIMPCTASBLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 419.57, ALogP 6.47, HBA 1, HBD 1, PSA 29.1, QED 0.35
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: BQMLVIPNBYBAFL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 450.54, ALogP 6.07, HBA 3, HBD 1, PSA 72.24, QED 0.25
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccc(O)cc1
InChIKey: PUNUOYSYEBMZFP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 421.54, ALogP 5.86, HBA 2, HBD 2, PSA 49.33, QED 0.37
Compound (SMILES): Nc1ccc(C(C(=O)NCCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: NLZWGCCLVBJWGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.56, ALogP 5.74, HBA 2, HBD 2, PSA 55.12, QED 0.36
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3nc(-c4ccccc4)nc3c2C(N)=O)cc(OC)c1
InChIKey: QMTFEPLRHYDWQT-UXHICEINSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant His-tagged human Syk kinase domain (Met343–Asn635) expressed in baculovirus-infected Sf9 insect cells using 100 uM peptide (AEEEIYGEFEAKKKK) as substrate measured by monitoring NADH depletion at 340 nm via a coupled PK/LDH assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 502.58, ALogP 3.33, HBA 10, HBD 4, PSA 154.71, QED 0.28
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3nc(-c4cccc(OC)c4)nc3c2C(N)=O)cc(OC)c1
InChIKey: QQVFMNGYKNAGOD-RTWAWAEBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant His-tagged human Syk kinase domain (Met343–Asn635) expressed in baculovirus-infected Sf9 insect cells using 100 uM peptide (AEEEIYGEFEAKKKK) as substrate measured by monitoring NADH depletion at 340 nm via a coupled PK/LDH assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 532.61, ALogP 3.34, HBA 11, HBD 4, PSA 163.94, QED 0.25
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3nc(-c4ccccc4Cl)nc3c2C(N)=O)cc(OC)c1
InChIKey: VLHKHLQNVJKAHG-UXHICEINSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant His-tagged human Syk kinase domain (Met343–Asn635) expressed in baculovirus-infected Sf9 insect cells using 100 uM peptide (AEEEIYGEFEAKKKK) as substrate measured by monitoring NADH depletion at 340 nm via a coupled PK/LDH assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 537.02, ALogP 3.99, HBA 10, HBD 4, PSA 154.71, QED 0.26
Compound (SMILES): COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(OC)c1O
InChIKey: GQZQQAWVTXTUJX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.61
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)c1c(F)cccc1F
InChIKey: DSRCNGMEJLXYAY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 344.73, ALogP 2.5, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(Cl)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: AKNCGPVDTHDMNT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 419.91, ALogP 5.1, HBA 3, HBD 2, PSA 71.09, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N(C)C)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: YLBUBQKOEADWHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.54, ALogP 4.52, HBA 4, HBD 2, PSA 74.33, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: CZXAZXLPPWLLGJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 454.57, ALogP 5.05, HBA 4, HBD 2, PSA 74.33, QED 0.52
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccnc3F)c1)C2
InChIKey: ASRVLPPSPFUIAG-FVQBIDKESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccc(F)n3)c1)C2
InChIKey: JGOKWXDQJRLPLM-IIAWOOMASA-N
Target: Neuronal acetylcholine receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43143
Assay: Displacement of [3H]epibatidine from rat alpha6beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCCC4)cc23)ccc2[nH]ccc12
InChIKey: CRPUDAVZTZIKMJ-QPJJXVBHSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 427.53, ALogP 5.34, HBA 5, HBD 2, PSA 84.81, QED 0.43
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCC(O)C4)cc23)ccc2[nH]ccc12
InChIKey: HAWYDMHDXJUGRR-GORDUTHDSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 443.53, ALogP 4.31, HBA 6, HBD 3, PSA 105.04, QED 0.41
Compound (SMILES): O=C([C@@H]1CCc2c(Cl)cc(NCc3ccccc3)c(=O)n21)N1CCCC1
InChIKey: UVTMNMTZNAZRMV-SFHVURJKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 371.87, ALogP 3.22, HBA 4, HBD 1, PSA 54.34, QED 0.9
Compound (SMILES): O=C([C@@H]1CCc2c(Cl)cc(NCc3ccc(F)cc3)c(=O)n21)N1CCCC1
InChIKey: GAGITQGLTBGQIQ-SFHVURJKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 389.86, ALogP 3.36, HBA 4, HBD 1, PSA 54.34, QED 0.87
Compound (SMILES): O=C([C@@H]1CCc2c(Cl)cc(NCc3ccc(F)c(F)c3)c(=O)n21)N1CCCC1
InChIKey: FTINLZYAZKVTFX-SFHVURJKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 407.85, ALogP 3.5, HBA 4, HBD 1, PSA 54.34, QED 0.84
Compound (SMILES): COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: JVGNTXGHBHMJDO-QHHAFSJGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence based assay relative to control
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 286.28, ALogP 2.71, HBA 5, HBD 3, PSA 86.99, QED 0.46
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)c1
InChIKey: JGAHJZGMAXISNV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 534.64, ALogP 6.5, HBA 5, HBD 0, PSA 50.6, QED 0.25
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(F)cc2)c1
InChIKey: BWPBEGRJJKDLSO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 521.6, ALogP 5.59, HBA 6, HBD 0, PSA 63.49, QED 0.29
Compound (SMILES): CCC(Oc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1)C(F)(F)C(F)(F)F
InChIKey: WJYRPMXYXOWJCD-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis MurI
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 451.35, ALogP 4.4, HBA 6, HBD 1, PSA 78.85, QED 0.56
Compound (SMILES): CCCCNc1nc(N)c2ncn(Cc3c(F)cccc3F)c2n1
InChIKey: TZGMNOAMINEVIP-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis MurI
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 332.36, ALogP 2.95, HBA 6, HBD 2, PSA 81.65, QED 0.68
Compound (SMILES): CCCCOc1nc(NC)c2ncn(Cc3c(F)cccc3F)c2n1
InChIKey: KDPDVHGYVJHYIB-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis MurI
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 347.37, ALogP 3.37, HBA 6, HBD 1, PSA 64.86, QED 0.66
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)n1C(C)C
InChIKey: XCPITERAYNQRGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 396.47, ALogP 3.95, HBA 7, HBD 1, PSA 68.1, QED 0.7
Compound (SMILES): CC(=O)NC1CN(c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C(C)C)n3)cc2)C1
InChIKey: TUCLZQAUTAVVBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 423.5, ALogP 3.44, HBA 7, HBD 2, PSA 87.97, QED 0.63
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C(C)C)n3)cc2)C1
InChIKey: ZRFCQRSEYXJXCA-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 > 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 437.52, ALogP 3.83, HBA 7, HBD 2, PSA 87.97, QED 0.61
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(N4CCC[C@H]4C(=O)N(C)C)cc3)ncc2F)n1C(C)C
InChIKey: QJQJQFTXPSNLML-FQEVSTJZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 451.55, ALogP 4.17, HBA 7, HBD 1, PSA 79.18, QED 0.61
Compound (SMILES): CCCCCCCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)C)c21
InChIKey: SABKBGUARPNLAS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of normocholesterolemic rabbit liver ACAT
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 358.57, ALogP 6.01, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): O=C(NCCCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: GGASESVHBWYDKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 329.44, ALogP 4.57, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): O=C(NCCCc1ccccc1)C(c1ccccc1)c1ccc(Cl)cc1
InChIKey: ZWUFWSBHKJAWLM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 363.89, ALogP 5.22, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): O=C(NCCCc1ccccc1)C(c1ccccc1)c1ccc(Br)cc1
InChIKey: ACZAPKHQBWGJHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 408.34, ALogP 5.33, HBA 1, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): O=C(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: JFOKDVSVRVUJTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 329.44, ALogP 4.57, HBA 1, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: MFACDIQCEXNDKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.89, ALogP 5.22, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): COc1c(O)c(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1OC
InChIKey: PHKIHRKCNFFHJP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 34.99 nM (pChEMBL 7.460000038146973)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.61
Compound (SMILES): COc1c(O)c(Cc2ccccc2)c2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: RMFPZCLZVGLSAF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 406.39, ALogP 3.88, HBA 7, HBD 4, PSA 120.36, QED 0.38
Compound (SMILES): CC(=O)n1c(=O)n(Cc2c(F)cccc2F)c2cc(Cl)ccc21
InChIKey: ZXMLPJWKSMXCET-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.73, ALogP 3.44, HBA 4, HBD 0, PSA 44, QED 0.72
Compound (SMILES): Cc1cc(C)cc(Cn2c(=S)[nH]c3ccc(Cl)cc32)c1
InChIKey: XSPCPGMXRMWJOO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 302.83, ALogP 5.02, HBA 2, HBD 1, PSA 20.72, QED 0.66
Compound (SMILES): CC(=O)n1c(=O)n(Cc2cc(C)cc(C)c2)c2cc(Cl)ccc21
InChIKey: PEHXRYLTWWSVNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.8, ALogP 3.78, HBA 4, HBD 0, PSA 44, QED 0.72
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1Cc1cc(F)cc(F)c1
InChIKey: VXYSWYPJSKECQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 294.69, ALogP 3.31, HBA 2, HBD 1, PSA 37.79, QED 0.77
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)[C@@H]2CCCC[C@H]21
InChIKey: PJRZQQXWGYRGCW-WOJBJXKFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M1 receptor expressed in CHOK1 cells
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 405.5, ALogP 2.87, HBA 5, HBD 1, PSA 68.78, QED 0.83
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)[C@@H]2CCCC[C@@H]21
InChIKey: PJRZQQXWGYRGCW-VQTJNVASSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M1 receptor expressed in CHOK1 cells
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 405.5, ALogP 2.87, HBA 5, HBD 1, PSA 68.78, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: MDEAKINSCUXXNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 468.6, ALogP 5.44, HBA 4, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: BOQNSWFZUHQNRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 470.57, ALogP 4.29, HBA 5, HBD 2, PSA 83.56, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCC(C)CC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: ZGDJQLUCSCOGOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 482.63, ALogP 5.69, HBA 4, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(NC3CC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: RRNUATGYKVGOAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 440.55, ALogP 5.02, HBA 4, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CN1C2CCC1C(c1cncc(-c3ccc(F)nc3)c1)C2
InChIKey: PBFPUNUZLFYRGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CC[C@@H](N(C)C)C4)cc23)ccc2[nH]ccc12
InChIKey: XEAWPTQREKCGSA-WEBJUUICSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 470.6, ALogP 4.88, HBA 6, HBD 2, PSA 88.05, QED 0.41
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CC[C@H](N(C)C)C4)cc23)ccc2[nH]ccc12
InChIKey: XEAWPTQREKCGSA-UKTKYZJWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 470.6, ALogP 4.88, HBA 6, HBD 2, PSA 88.05, QED 0.41
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCCCC4)cc23)ccc2[nH]ccc12
InChIKey: RQFQHXQYIYDKMC-VMPITWQZSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 441.56, ALogP 5.73, HBA 5, HBD 2, PSA 84.81, QED 0.4
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCOCC4)cc23)ccc2[nH]ccc12
InChIKey: OAKNYDVXYJXOEP-GORDUTHDSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 443.53, ALogP 4.57, HBA 6, HBD 2, PSA 94.04, QED 0.45
Compound (SMILES): CCOc1ccc(OCC)c(C(=O)/C=C/c2ccc(C)s2)c1
InChIKey: IXEKBUPTHCHTPJ-MDZDMXLPSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 316.42, ALogP 4.75, HBA 4, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2
InChIKey: WZUVPPKBWHMQCE-XJKSGUPXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src by ELISA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 302.28, ALogP 1.32, HBA 6, HBD 5, PSA 110.38, QED 0.47
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccccc2F)c1
InChIKey: CJLJIUFIYKSKQD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 521.6, ALogP 5.59, HBA 6, HBD 0, PSA 63.49, QED 0.29
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)c1
InChIKey: TXTQRXUJILFJBO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 535.62, ALogP 5.9, HBA 6, HBD 0, PSA 63.49, QED 0.27
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)cc1
InChIKey: QBDYSDATVFHDRE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 531.62, ALogP 5.13, HBA 7, HBD 0, PSA 72.72, QED 0.32
Compound (SMILES): CCCCOc1nc(NCc2cccnc2)c2ncn(Cc3c(F)ccc(Cl)c3F)c2n1
InChIKey: PPNSWKUAQGWXCD-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis MurI
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.9, ALogP 4.99, HBA 7, HBD 1, PSA 77.75, QED 0.28
Compound (SMILES): CCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3c(F)cccc3F)c2n1
InChIKey: UGZWPZWADDDTRN-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis MurI
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 446.5, ALogP 3.08, HBA 8, HBD 1, PSA 77.33, QED 0.48
Compound (SMILES): CCCCSc1ncc2ncn(Cc3c(F)ccc(Cl)c3F)c2n1
InChIKey: ZBDDRERNGJGTDY-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis MurI
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.84, ALogP 4.7, HBA 5, HBD 0, PSA 43.6, QED 0.27
Compound (SMILES): CCCCSc1nc2c(ncn2Cc2c(F)ccc(C)c2F)c(=O)[nH]1
InChIKey: HBJNFZZZFFGCBI-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis MurI
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 364.42, ALogP 3.65, HBA 5, HBD 1, PSA 63.57, QED 0.41
Compound (SMILES): CCCCSc1nc(N)c2nnn(Cc3c(F)cccc3F)c2n1
InChIKey: IDQWKBZDANEGNA-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis MurI
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 350.4, ALogP 3.02, HBA 7, HBD 1, PSA 82.51, QED 0.42
Compound (SMILES): CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21
InChIKey: TXIIZHHIOHVWJD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT-mediated esterified cholesterol accumulation in human THP1 cells exposed to acetyl-LDL during differentiation assessed as effect on foam cell formation
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.61, ALogP 5.64, HBA 3, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): CCCCCCCCN1CC(CCC(=O)O)c2c(C)cc(C)c(NC(=O)C(C)(C)C)c21
InChIKey: MTACVFYPFSKHEH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT-mediated esterified cholesterol accumulation in human THP1 cells exposed to acetyl-LDL during differentiation assessed as effect on foam cell formation
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 430.63, ALogP 6.42, HBA 3, HBD 2, PSA 69.64, QED 0.4
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)(C)C)c2c1CCN2CCCCCCCCCC(=O)O
InChIKey: OQVPLOUASNKKHM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT-mediated esterified cholesterol accumulation in human THP1 cells exposed to acetyl-LDL during differentiation assessed as effect on foam cell formation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.61, ALogP 5.86, HBA 3, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): CCCCCCCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)CCC(=O)O)c21
InChIKey: NEQHFLHCAZXFPF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT-mediated esterified cholesterol accumulation in human THP1 cells exposed to acetyl-LDL during differentiation assessed as effect on foam cell formation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.61, ALogP 5.86, HBA 3, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): CCCCCCCCN1CCc2c(C)c(CN)c(C)c(NC(=O)C(C)(C)C)c21
InChIKey: PWXXQEOPDLLFCY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT-mediated esterified cholesterol accumulation in human THP1 cells exposed to acetyl-LDL during differentiation assessed as effect on foam cell formation
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 387.61, ALogP 5.47, HBA 3, HBD 2, PSA 58.36, QED 0.55
Compound (SMILES): O=C(Cc1ccc(Br)cc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: OMQOARKDDJLKGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.34, ALogP 5.33, HBA 1, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): NC(=O)c1c[se]c([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: SKNBJMQZTZPCPF-QZTLEVGFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 1
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 716.35
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c2c1=O
InChIKey: QZAXKZRZMAXPSF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 332.26, ALogP 2, HBA 8, HBD 5, PSA 140.59, QED 0.45
Compound (SMILES): COc1c(O)c(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1OC
InChIKey: BBYWJFDEIJPQMI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 346.29, ALogP 2.3, HBA 8, HBD 4, PSA 129.59, QED 0.53
Compound (SMILES): COc1c(O)cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12
InChIKey: IEJFUSGUOVNJQY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.63
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)c1cc(F)cc(F)c1
InChIKey: QXKRRLTXGOIFGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 344.73, ALogP 2.5, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): Fc1cc(F)cc(Cn2c(=S)[nH]c3ccc(Cl)cc32)c1
InChIKey: KZJKJQLKBFSCNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 310.76, ALogP 4.68, HBA 2, HBD 1, PSA 20.72, QED 0.68
Compound (SMILES): CC(=O)n1c(=O)n(Cc2cc(F)cc(F)c2)c2cc(Cl)ccc21
InChIKey: MCWMGZONWKTBMU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT)
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 336.73, ALogP 3.44, HBA 4, HBD 0, PSA 44, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(=O)n(Cc3c(F)cccc3F)c2c1
InChIKey: NSSKCDQINHNJRN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.27, ALogP 2.96, HBA 2, HBD 1, PSA 37.79, QED 0.77
Compound (SMILES): Cc1ccc2[nH]c(=O)n(S(=O)(=O)c3c(F)cccc3F)c2c1
InChIKey: CSPXOYROBWBURM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 324.31, ALogP 2.15, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)[nH]c3ccc(C)cc32)c1
InChIKey: ZOYYYOIFYSBMQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT)
Measurement: IC50 = 76920 nM (pChEMBL 4.110000133514404)
Descriptors: MW 266.34, ALogP 3.3, HBA 2, HBD 1, PSA 37.79, QED 0.76
Compound (SMILES): CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
InChIKey: AQTQHPDCURKLKT-JKDPCDLQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 824.97, ALogP 3.52, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(NCC3CC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: FZXJMIHXHODXER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 454.57, ALogP 5.27, HBA 4, HBD 3, PSA 83.12, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(NCC(C)C)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: XUQNFBXFRVKVGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 456.59, ALogP 5.52, HBA 4, HBD 3, PSA 83.12, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(NC3CCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: GVAOERBBFZOELB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 454.57, ALogP 5.41, HBA 4, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(NC3CCCCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: WJZPVVHHXKEWRK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 482.63, ALogP 6.19, HBA 4, HBD 3, PSA 83.12, QED 0.36
Compound (SMILES): Clc1ccc2c(NCCCNCCCOc3cccc4[nH]c5ccccc5c34)c3c(nc2c1)CCCC3
InChIKey: LPEKEPLZQKHSPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 513.09, ALogP 7.26, HBA 4, HBD 3, PSA 61.97, QED 0.17
Compound (SMILES): Clc1ccc2c(NCCCNCCCCOc3cccc4[nH]c5ccccc5c34)c3c(nc2c1)CCCC3
InChIKey: CMKFVCOUPURYTM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 527.11, ALogP 7.65, HBA 4, HBD 3, PSA 61.97, QED 0.15
Compound (SMILES): Clc1ccc2c(NCCCNCCCCCOc3cccc4[nH]c5ccccc5c34)c3c(nc2c1)CCCC3
InChIKey: NFCKRAFHWQEUBC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 541.14, ALogP 8.04, HBA 4, HBD 3, PSA 61.97, QED 0.14
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCNCC4)cc23)ccc2[nH]ccc12
InChIKey: RTQPLZRMXYMSIQ-GORDUTHDSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 442.55, ALogP 4.15, HBA 6, HBD 3, PSA 96.84, QED 0.41
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCN(C)CC4)cc23)ccc2[nH]ccc12
InChIKey: HHLNVCKLKSYSJN-ZZXKWVIFSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 456.58, ALogP 4.49, HBA 6, HBD 2, PSA 88.05, QED 0.44
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(N)=O)cc23)ccc2[nH]ccc12
InChIKey: MXZMNMJBRPSOOG-GORDUTHDSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 373.44, ALogP 4.2, HBA 5, HBD 3, PSA 107.59, QED 0.47
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N(C)C)cc23)ccc2[nH]ccc12
InChIKey: JELDBBFVVGTYRF-QPJJXVBHSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 401.5, ALogP 4.8, HBA 5, HBD 2, PSA 84.81, QED 0.48
Compound (SMILES): O=C(c1cn(-c2ccc3c(c2)OCCO3)c(-c2ccc(F)cc2)n1)N1CCN(c2cnc3ccccc3c2)CC1
InChIKey: YJLCFVZXRVUGNM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 535.58, ALogP 4.96, HBA 7, HBD 0, PSA 72.72, QED 0.32
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(F)cc2)c1
InChIKey: RLTYKXXMMIJIHK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 564.62, ALogP 5.89, HBA 6, HBD 1, PSA 87.9, QED 0.27
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(F)cc2F)c1
InChIKey: ZGSKQTIQDRWKLV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 582.61, ALogP 6.03, HBA 6, HBD 1, PSA 87.9, QED 0.25
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)cc1
InChIKey: FOWILVQQAZMQDQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 574.64, ALogP 5.43, HBA 7, HBD 1, PSA 97.13, QED 0.3
Compound (SMILES): O=C(O)c1cc(N2CCN(C(=O)c3cn(-c4ccc5c(c4)OCCO5)c(-c4ccc(F)cc4)n3)CC2)cc2ccccc12
InChIKey: MVJXOVUJJUHESX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 578.6, ALogP 5.26, HBA 7, HBD 1, PSA 97.13, QED 0.3
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)c(F)c1
InChIKey: VADRQOUYFHAIEA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 592.63, ALogP 5.57, HBA 7, HBD 1, PSA 97.13, QED 0.29
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)[O-])c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1.[Na+]
InChIKey: KQJNPHDTBVUCDU-UHFFFAOYSA-M
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Agonist activity against mouse CCK1 receptor
Measurement: EC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 560.65, ALogP 6.06, HBA 6, HBD 1, PSA 87.9, QED 0.26
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1.O=C(O)C(F)(F)F
InChIKey: XLDJSOMVSODMFR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Agonist activity against mouse CCK1 receptor
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 517.63, ALogP 5.76, HBA 6, HBD 0, PSA 63.49, QED 0.29
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1.O=C(O)C(F)(F)F
InChIKey: JWJZQPALMDNSNN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Agonist activity against mouse CCK1 receptor
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 560.65, ALogP 6.06, HBA 6, HBD 1, PSA 87.9, QED 0.26
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(F)cc2)c1.O=C(O)C(F)(F)F
InChIKey: DNNOGHVXPYIKFW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Agonist activity against mouse CCK1 receptor
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 564.62, ALogP 5.89, HBA 6, HBD 1, PSA 87.9, QED 0.27
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)c1.O=C(O)C(F)(F)F
InChIKey: HXFPZWALSQUXQR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Agonist activity against mouse CCK1 receptor
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 578.64, ALogP 6.2, HBA 6, HBD 1, PSA 87.9, QED 0.25
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)c1cc(N2CCN(C(=O)c3cn(-c4ccc5c(c4)OCCO5)c(-c4ccc(F)cc4)n3)CC2)cc2ccccc12
InChIKey: QDVUGJZDXQYBCV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Agonist activity against mouse CCK1 receptor
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 578.6, ALogP 5.26, HBA 7, HBD 1, PSA 97.13, QED 0.3
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)nn2-c2ccc(C)cc2)c1
InChIKey: UAHNACNOMGLOPA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 487, ALogP 5.47, HBA 5, HBD 0, PSA 50.6, QED 0.37
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(Cc3c(F)cccc3F)c2n1
InChIKey: FFFXNCSCYRJTDZ-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis MurI
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 349.34, ALogP 2.21, HBA 6, HBD 2, PSA 98.82, QED 0.66
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3O
InChIKey: KAPQKCUDPVRZEX-ZGIPRAPUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 578.66, ALogP 3.86, HBA 9, HBD 2, PSA 128.59, QED 0.3
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(C)=O
InChIKey: OVQQPOHQLNLSCP-HHATXKITSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 620.7, ALogP 4.43, HBA 10, HBD 1, PSA 134.66, QED 0.27
Compound (SMILES): CCCCCCCCN1CCc2c(C)c(Cc3nnn[nH]3)c(C)c(NC(=O)C(C)(C)C)c21
InChIKey: VOLIANOPMZYRIU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT-mediated esterified cholesterol accumulation in human THP1 cells exposed to acetyl-LDL during differentiation assessed as effect on foam cell formation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.64, ALogP 5.11, HBA 5, HBD 2, PSA 86.8, QED 0.5
Compound (SMILES): Fc1cnc(Nc2cccc(Br)c2)nc1Nc1cccc(Br)c1
InChIKey: JMFBVEWGVFCOKD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.1, ALogP 5.63, HBA 4, HBD 2, PSA 49.84, QED 0.55
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C)c(O)c3)c2cc1OC
InChIKey: XRFFUVUJIBWJII-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 2, PSA 76.5, QED 0.77