lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: LUIAQRSHMYHZAQ-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: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.39, ALogP 5.96, HBA 4, HBD 1, PSA 51.85, QED 0.54
Compound (SMILES): Nc1nccc(-c2c[nH]c3nc(Br)ccc23)n1
InChIKey: AFELDORIFDMULD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 290.12, ALogP 2.36, HBA 4, HBD 2, PSA 80.48, QED 0.67
Compound (SMILES): COc1ccnc2c1c(-c1ccnc(N)n1)cn2C
InChIKey: CPQCGVRZSBLZLT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.28, ALogP 1.62, HBA 6, HBD 1, PSA 78.85, QED 0.75
Compound (SMILES): Cn1cc(-c2ccnc(N)n2)c2c(O)ccnc21
InChIKey: PYDJIICXCHAWOI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 241.25, ALogP 1.32, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): Nc1nccc(-c2c[nH]c3nccc(Cl)c23)n1
InChIKey: DTBMYSHZPNXMDE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 245.67, ALogP 2.26, HBA 4, HBD 2, PSA 80.48, QED 0.69
Compound (SMILES): COCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: NFOHQNIARGGZFN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.31, ALogP 1.63, HBA 6, HBD 2, PSA 98.94, QED 0.69
Compound (SMILES): CCc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: ORWVKNRINMANEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 615.64, ALogP 5.36, HBA 9, HBD 3, PSA 120.95, QED 0.24
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(Br)cc1)C(=O)O
InChIKey: CZMPYTSSFVPFPE-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 442.38, ALogP 4.89, HBA 3, HBD 2, PSA 63.32, QED 0.51
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(Cl)cc1)C(=O)O
InChIKey: BSTXYLCINUXYQF-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 397.93, ALogP 4.78, HBA 3, HBD 2, PSA 63.32, QED 0.56
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: DWKKEEUOEFWKLP-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: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 522.26, ALogP 7.13, HBA 4, HBD 1, PSA 51.85, QED 0.3
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: DYPCUHGWIDYYDK-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: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.38, ALogP 5.03, HBA 5, HBD 1, PSA 55.09, QED 0.61
Compound (SMILES): CCCCC(SC[C@H](N)C(=O)O)(c1ccccc1)c1ccccc1
InChIKey: OVYHEQOJVOYIGX-SFHVURJKSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 318.8 nM (pChEMBL 6.5)
Descriptors: MW 343.49, ALogP 4.27, HBA 3, HBD 2, PSA 63.32, QED 0.71
Compound (SMILES): CC(C)C(SC[C@H](N)C(=O)O)(c1ccccc1)c1ccccc1
InChIKey: YJEZILVMRUAWJY-KRWDZBQOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 1152.6 nM (pChEMBL 5.940000057220459)
Descriptors: MW 329.47, ALogP 3.73, HBA 3, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(-c3nnc(SCC(=O)O)o3)cc12
InChIKey: JIKPDMWMLNNJQR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.43, ALogP 3.62, HBA 8, HBD 1, PSA 94.04, QED 0.53
Compound (SMILES): CC(C)Oc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: YRURITXEWXPMAI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 269.31, ALogP 2.39, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: GGEWEQJWGGJUHO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 241.25, ALogP 1.61, HBA 5, HBD 2, PSA 89.71, QED 0.71
Compound (SMILES): CCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: CJJMNECGBUPMAV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 255.28, ALogP 2, HBA 5, HBD 2, PSA 89.71, QED 0.75
Compound (SMILES): CCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: ZHMRPXZRUZLCNL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 269.31, ALogP 2.39, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): Nc1nccc(-c2c[nH]c3nccc(O)c23)n1
InChIKey: JYGNOLIKBUTZNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 227.23, ALogP 1.31, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O
InChIKey: MBWXNTAXLNYFJB-NKFFZRIASA-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 450.71, ALogP 9.16, HBA 2, HBD 0, PSA 34.14, QED 0.26
Compound (SMILES): c1nc(N2CCOCC2)c2nc[nH]c2n1
InChIKey: MEOMXKNIFWDDGZ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 205.22, ALogP 0.19, HBA 5, HBD 1, PSA 66.93, QED 0.72
Compound (SMILES): c1nc(NC2CCCC2)c2nc[nH]c2n1
InChIKey: LMWYJWNGVLKEDL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 203.25, ALogP 1.71, HBA 4, HBD 2, PSA 66.49, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5ccc6c(c5)OC(F)(F)O6)ccc4Cl)cn3)cc2)CC1
InChIKey: WNUWKJKIAMXFRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 622.03, ALogP 5.45, HBA 9, HBD 3, PSA 120.95, QED 0.25
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53792
Assay: Inhibition of rat SGLT2 expressed in CHO cells assessed as inhibition of [14C]AMG accumulation
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): N[C@H](Cc1nsnc1O)C(=O)O
InChIKey: SEVVPWOEIHLQGH-UWTATZPHSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity at iGluR2o(R) receptor expressed in sf9 cells by radioligand binding assay
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 189.2, ALogP -0.8, HBA 6, HBD 3, PSA 109.33, QED 0.57
Compound (SMILES): N[C@@H](Cc1nsnc1O)C(=O)O
InChIKey: SEVVPWOEIHLQGH-REOHCLBHSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity at iGluR2o(R) receptor expressed in sf9 cells by radioligand binding assay
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 189.2, ALogP -0.8, HBA 6, HBD 3, PSA 109.33, QED 0.57
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: QSOPJLOXGPOPCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Activity at mouse CB1 receptor in mouse N18TG2 cells assessed as forskolin-induced cAMP formation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.34, ALogP 5.34, HBA 4, HBD 1, PSA 51.85, QED 0.62
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: FJOMFDMZEGTXGE-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: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 494.21, ALogP 6.52, HBA 4, HBD 1, PSA 51.85, QED 0.34
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: PHUABTSYWDBBFI-FMPLIMMPSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 663.07, ALogP 4.83, HBA 7, HBD 2, PSA 134.24, QED 0.34
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: HQHSJJZIICGOIX-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): CCNC(=O)c1c(O)c(Cc2ccc(OC)cc2)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIKey: ZXQPEYYMUBKGOA-JLMLEOCNSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]AMG accumulation
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 463.48, ALogP -0.04, HBA 9, HBD 7, PSA 168.94, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: IFXXCDFBSLSCGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 577.73, ALogP 6.08, HBA 7, HBD 3, PSA 102.49, QED 0.24
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(C)c(C(=O)Nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3)c2)c1
InChIKey: IRPDQNYYMPGXNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 581.68, ALogP 4.8, HBA 9, HBD 3, PSA 120.95, QED 0.26
Compound (SMILES): COc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: HFLCZNNDZKKXCS-OUUBHVDSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin)
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 376.41, ALogP 0.46, HBA 7, HBD 4, PSA 108.61, QED 0.58
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: OPYOJVJATARELS-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: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 418.33, ALogP 4.41, HBA 5, HBD 1, PSA 55.09, QED 0.68
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: DFQZLKUNPFWAPK-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: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 445.39, ALogP 5.96, HBA 4, HBD 1, PSA 51.85, QED 0.54
Compound (SMILES): COc1ccnc2c1c(-c1ccnc(N)n1)c1ccnc(N)n12
InChIKey: IWXIAMLCFOOOMV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 307.32, ALogP 1.51, HBA 8, HBD 2, PSA 117.24, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: YNJXLRWECIJSPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 603.65, ALogP 6.11, HBA 7, HBD 3, PSA 102.49, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: FWYVIDHPTFCOBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 601.61, ALogP 5.11, HBA 9, HBD 3, PSA 120.95, QED 0.27
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: KZNXVRTZOQUIBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Activity at mouse CB1 receptor in mouse N18TG2 cells assessed as forskolin-induced cAMP formation
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 522.26, ALogP 7.13, HBA 4, HBD 1, PSA 51.85, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)CN2C(=O)[C@@H](COC(=O)Nc3ccc(Cl)cc3C(F)(F)F)N=C(c3ccccc3)c3ccccc32)cc1
InChIKey: KVJNHGJPSLZMJA-MDNLODNFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 859.32, ALogP 8.27, HBA 8, HBD 2, PSA 143.47, QED 0.11
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
InChIKey: ZSEJGVQTBLJRCQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat cortex CRF1 receptor assessed as inhibition of CRF-stimulated adenylate cyclase activity
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 327.47, ALogP 5.98, HBA 3, HBD 0, PSA 31.35, QED 0.65
Compound (SMILES): CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
InChIKey: VIZBSVDBNLAVAW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at CRF1 receptor in rat cortical membrane assessed as oCRF-stimulated adenylate cyclase activity after 15 mins by liquid scintillation
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 326.48, ALogP 6.02, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: JIMJOFDKLFAAOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 607.61, ALogP 5.94, HBA 7, HBD 3, PSA 102.49, QED 0.22
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C)c(C(=O)Nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2)c1
InChIKey: GYXYRHICZGGSGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 551.65, ALogP 4.79, HBA 8, HBD 3, PSA 111.72, QED 0.29
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: PLPHADTYPPFRRC-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: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 446.38, ALogP 5.03, HBA 5, HBD 1, PSA 55.09, QED 0.61
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: IEDOQPJIOGYHSJ-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: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.34, ALogP 5.34, HBA 4, HBD 1, PSA 51.85, QED 0.62
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: KYEFUEVBQBMRCK-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: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 494.21, ALogP 6.52, HBA 4, HBD 1, PSA 51.85, QED 0.34
Compound (SMILES): CCS(=O)(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: SQGORGFXCWFDEK-QJYCUBOESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 781.25, ALogP 7.23, HBA 7, HBD 2, PSA 134.24, QED 0.15
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: NJRZPPVQNUUPRV-JZPORDAXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 829.3, ALogP 8.27, HBA 7, HBD 2, PSA 134.24, QED 0.12
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: ANLGZXDPMDHZMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 521.63, ALogP 4.79, HBA 7, HBD 3, PSA 102.49, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2cnoc2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: UIESULVIFHCGIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by HTRF assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 526.6, ALogP 4.08, HBA 9, HBD 3, PSA 128.52, QED 0.33
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(-n2cccc2)c1C(=O)NCc1ccc(Cl)c(Cl)c1
InChIKey: FSDRQNSFQHSTFS-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: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.76, ALogP 5.86, HBA 4, HBD 1, PSA 51.85, QED 0.41
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: JYMFGFSCTSBMDF-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: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 418.33, ALogP 4.41, HBA 5, HBD 1, PSA 55.09, QED 0.68
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(-n2cccc2)c1C(=O)NN1CCCCC1
InChIKey: CVSFQMUELAWQBC-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: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.88, ALogP 3.76, HBA 5, HBD 1, PSA 55.09, QED 0.75
Compound (SMILES): CS(=O)(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: PVAHZANMBSQBFY-SRYDKBLCSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 767.23, ALogP 6.84, HBA 7, HBD 2, PSA 134.24, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(NC2CCN(C)CC2)nc1
InChIKey: RCPGEVOBRRSEJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 512.54, ALogP 4.81, HBA 6, HBD 3, PSA 99.25, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(C)c(C(=O)Nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2)c1
InChIKey: CAUQFXUMOJTTIX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.55, ALogP 3.49, HBA 7, HBD 3, PSA 102.49, QED 0.52
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCN(C)CC3)nc(-c3nccs3)n2)n1
InChIKey: WVDKULPCDHAQIA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 412.52, ALogP 1.59, HBA 9, HBD 1, PSA 92.07, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(NCCN2CCOCC2)nc1
InChIKey: XTXBDMYKIBMUHQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 528.54, ALogP 4.05, HBA 7, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): CSc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC(C)C)cc1
InChIKey: IBPXYDUJQWENPM-XZOQPEGZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in PBMCs assessed as inhibition of chemotaxis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 593.67, ALogP 4.54, HBA 5, HBD 5, PSA 128.43, QED 0.27
Compound (SMILES): N#Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2)c1-n1cccc1
InChIKey: QBWAJZHPSIDRDI-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: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.87, ALogP 3.32, HBA 6, HBD 1, PSA 78.88, QED 0.74
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)O
InChIKey: HLGHNIDFCLZGPX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.86, ALogP 5.12, HBA 4, HBD 1, PSA 73.98, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cncnc1
InChIKey: MDBBPOZQZACUGK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 400.36, ALogP 4.31, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(NCCCN2CCOCC2)nc1
InChIKey: RETBYBLRWLXQHI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 542.56, ALogP 4.44, HBA 7, HBD 3, PSA 108.48, QED 0.34
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: LYXKAOOQSNYNDL-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: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 479.84, ALogP 6.61, HBA 4, HBD 1, PSA 51.85, QED 0.46
Compound (SMILES): Cc1c(C(=O)NCC2CCCCC2)nn(-c2ccc(Cl)cc2)c1-n1cccc1
InChIKey: QODLVTGNLXQJER-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: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.92, ALogP 4.93, HBA 4, HBD 1, PSA 51.85, QED 0.66
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2)c1-n1cccc1
InChIKey: QVRBOJREASCNET-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: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.88, ALogP 3.76, HBA 5, HBD 1, PSA 55.09, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCNc2ccc3ccccc3n2)CC1
InChIKey: SVLOMAHKFFJJIC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.53, ALogP 4.26, HBA 5, HBD 1, PSA 40.63, QED 0.58
Compound (SMILES): COc1cccc(CCc2ccccc2NCc2cccc(OC)c2OC)c1
InChIKey: DNMIEUYXHWQBLV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 377.48, ALogP 5.11, HBA 4, HBD 1, PSA 39.72, QED 0.56
Compound (SMILES): COc1cccc(CCc2ccccc2NCc2ccc(OC)c(OC)c2)c1
InChIKey: IPXHDKAGTKPTNS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 377.48, ALogP 5.11, HBA 4, HBD 1, PSA 39.72, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1
InChIKey: ROAQTOJEPYCOEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 430.39, ALogP 4.28, HBA 5, HBD 4, PSA 122.03, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: RTGBHFYSFQEMPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 604.64, ALogP 6.2, HBA 7, HBD 4, PSA 114.52, QED 0.2
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: JMCHMHBQWJRNCS-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: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.83, ALogP 5.68, HBA 5, HBD 1, PSA 55.09, QED 0.52
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1-n1cccc1
InChIKey: DZZPFYHXNFYVEC-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: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 528.65, ALogP 7.17, HBA 4, HBD 1, PSA 51.85, QED 0.3
Compound (SMILES): CC(C)c1cc(C(=O)c2ccccc2)c(O)c(O)c1O
InChIKey: DZEBXWALUCQUJM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 protein by fluorescence polarization assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 272.3, ALogP 3.16, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): CC(C)c1cc(C(=O)c2ccc(Oc3ccccc3)cc2)c(O)c(O)c1O
InChIKey: BPCUAEBLJFPRKL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 protein by fluorescence polarization assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 364.4, ALogP 4.95, HBA 5, HBD 3, PSA 86.99, QED 0.44
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)c4onc(N)c34)cc2)c1
InChIKey: OXMCZDPSWSPJAN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 475.52, ALogP 5, HBA 6, HBD 3, PSA 105.65, QED 0.38
Compound (SMILES): Cc1cccc(-n2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3c4ccccc4nc23)c1
InChIKey: DYBNDDUPOMALHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 516.61, ALogP 4.39, HBA 9, HBD 1, PSA 83.59, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cc(C)ccc3F)cc2)c2c(N)noc12
InChIKey: SWNPCLQLHUWVAZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 406.42, ALogP 5.18, HBA 5, HBD 3, PSA 102.41, QED 0.43
Compound (SMILES): Cc1ccc(-n2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3c4ccccc4nc23)cc1
InChIKey: QITZXRIRYBIUIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 516.61, ALogP 4.39, HBA 9, HBD 1, PSA 83.59, QED 0.37
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: UTRWIKREJCMOST-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 362.36, ALogP 4.86, HBA 4, HBD 3, PSA 93.18, QED 0.49
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cccc([N+](=O)[O-])c4)cc3)c12
InChIKey: SECLOTHQGDJSCB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.37, ALogP 4.63, HBA 6, HBD 3, PSA 136.32, QED 0.34
Compound (SMILES): Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Cl)cc2)cc1
InChIKey: QNYNFUREPOMYSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 416.29, ALogP 5.21, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): Oc1c(Br)cc2[nH]c3cnccc3c2c1Br
InChIKey: UNIUKKWPGRGSRQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 341.99, ALogP 3.95, HBA 2, HBD 2, PSA 48.91, QED 0.65
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-LUJOEAJASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DGABKXLVXPYZII-SIBKNCMHSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of 1,25-dihydroxyvitamin D3-induced SRC1 coactivator peptide recruitment after 16 hrs by luciferase reporter gene based two hybrid assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): O=C(CCc1ccc(COc2ccccc2)cc1)c1ncco1
InChIKey: RZMDLMIOVIZEME-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 4.07, HBA 4, HBD 0, PSA 52.33, QED 0.62
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(OC(F)(F)F)c4onc(N)c34)cc2)c1
InChIKey: SKANDNUVNSHDDS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.39, ALogP 6.07, HBA 5, HBD 3, PSA 102.41, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)c5nc6ccccc6n5c4n3)cc2)CC1
InChIKey: NERIOWKHAYAGPO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 571.47, ALogP 5.38, HBA 9, HBD 1, PSA 83.59, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cc(Cl)cc5Cl)c5nc6ccccc6n5c4n3)cc2)CC1
InChIKey: LSUOLDVCRALNRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 605.92, ALogP 6.04, HBA 9, HBD 1, PSA 83.59, QED 0.26
Compound (SMILES): CN1C(=O)C2C(c3ncccc3N2C)N(C)C1=O
InChIKey: LFUCBZCFKRZWDB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 246.27, ALogP 0.46, HBA 4, HBD 0, PSA 56.75, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIKey: GUKDQMJDSRANAC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.4, ALogP 4.73, HBA 5, HBD 3, PSA 102.41, QED 0.48
Compound (SMILES): CN1C(=O)C2Nc3cnccc3C2N(C)C1=O
InChIKey: FLMROXMSJMMNTH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 232.24, ALogP 0.44, HBA 4, HBD 1, PSA 65.54, QED 0.7
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RUDATBOHQWOJDD-UZVSRGJWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(Oc4ccccc4)cc3)o2)n1
InChIKey: OBWHVJOVCOXSAT-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.42, ALogP 5.04, HBA 6, HBD 1, PSA 102.52, QED 0.4
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(F)c4onc(N)c34)cc2)c1
InChIKey: XNBVSEDVGAYNCG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 394.38, ALogP 5.31, HBA 4, HBD 3, PSA 93.18, QED 0.44
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCCN4CCCCC4)cc3)nc2n2c3ccccc3nc12
InChIKey: HHFKFLKVLVSVDO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 573.7, ALogP 6.2, HBA 9, HBD 1, PSA 89.58, QED 0.22
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1OCCCN1CCN(C)CC1
InChIKey: XIAPVNDAOMFCDE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.74, ALogP 4.97, HBA 11, HBD 1, PSA 102.05, QED 0.23
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCCN1CCN(C)CC1
InChIKey: IOGHGRWQKSUBIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 648.77, ALogP 4.98, HBA 12, HBD 1, PSA 111.28, QED 0.2
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(C)c4onc(N)c34)cc2)c1
InChIKey: MQVDSHJTABUFES-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 390.42, ALogP 5.48, HBA 4, HBD 3, PSA 93.18, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIKey: MIDUFBKQPOWGMC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 358.4, ALogP 5.03, HBA 4, HBD 3, PSA 93.18, QED 0.48
Compound (SMILES): CN1C(=O)C2Nc3cccnc3C2N(C)C1=O
InChIKey: FISGPZSJKWVZJC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 232.24, ALogP 0.44, HBA 4, HBD 1, PSA 65.54, QED 0.7
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XMRPGKVKISIQBV-BJMCWZGWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of AKR1B1 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 316.49, ALogP 4.8, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)c12
InChIKey: USYMWIOIMAPLKQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.37, ALogP 5.74, HBA 4, HBD 3, PSA 93.18, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: DATLJQNYXBSTFB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 392.85, ALogP 5.68, HBA 4, HBD 3, PSA 93.18, QED 0.42
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCN1CCOCC1
InChIKey: NBCNLDUNNGODFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 621.7, ALogP 4.67, HBA 12, HBD 1, PSA 117.27, QED 0.24
Compound (SMILES): O=[N+]([O-])OCCCNCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NJRCJWGDCROWEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 372.47, ALogP 3.49, HBA 6, HBD 2, PSA 89.32, QED 0.36
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC#N)CC[C@@H]12
InChIKey: NTSPHKOMJMBWOU-NNKXXINSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 404.53, ALogP 3.66, HBA 5, HBD 1, PSA 102.41, QED 0.82
Compound (SMILES): N#Cc1cnc(C(=O)CCc2ccc(Oc3ccccc3)cc2)o1
InChIKey: ITSLQBGAWSNDGU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 318.33, ALogP 4.15, HBA 5, HBD 0, PSA 76.12, QED 0.64
Compound (SMILES): O=C(O)c1cnc(C(=O)CCc2ccc(Oc3ccccc3)cc2)o1
InChIKey: RZKQXHCTXFUAPZ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.33, ALogP 3.98, HBA 5, HBD 1, PSA 89.63, QED 0.66
Compound (SMILES): O=C(O)c1cnc(C(=O)CCc2ccc(-c3ccccc3)cc2)o1
InChIKey: JWWVJILWRVKQOD-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.33, ALogP 3.86, HBA 4, HBD 1, PSA 80.4, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCN4CCN(C)CC4)c(F)c3)nc2n2c3ccccc3nc12
InChIKey: ATAXRSLEVBMIFF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 592.68, ALogP 4.71, HBA 10, HBD 1, PSA 92.82, QED 0.29
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)c12
InChIKey: HANPZZPJLVHAHR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 428.37, ALogP 5.62, HBA 5, HBD 3, PSA 102.41, QED 0.39
Compound (SMILES): Fc1cccc(Cl)c1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIKey: WVNNQKBSDUJVPA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 346.79, ALogP 6.33, HBA 1, HBD 1, PSA 28.68, QED 0.35
Compound (SMILES): O=c1[nH]cnc2c(CN3C(CO)CC3CO)c[nH]c12
InChIKey: ZZDOJITUEXBERC-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum PNP
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 264.29, ALogP -0.82, HBA 5, HBD 4, PSA 105.24, QED 0.58
Compound (SMILES): O=C(CCc1ccc(Oc2ccccc2)cc1)c1ncco1
InChIKey: LLQSCQSWBWHWLL-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.32, ALogP 4.28, HBA 4, HBD 0, PSA 52.33, QED 0.64
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)c1ncco1
InChIKey: RKXYRLSZCAAEPX-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.32, ALogP 4.16, HBA 3, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCCN(C)C)cc3)nc2n2c3ccccc3nc12
InChIKey: BKTRPBNJGGQIDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.64, ALogP 5.27, HBA 9, HBD 1, PSA 89.58, QED 0.27
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1OCCN1CCN(C)CC1
InChIKey: UOOYLPNPSPMGPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 604.72, ALogP 4.58, HBA 11, HBD 1, PSA 102.05, QED 0.27
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCN1CCN(C)CC1
InChIKey: SEBJMEOEEFXHFF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.74, ALogP 4.59, HBA 12, HBD 1, PSA 111.28, QED 0.24