lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc2ncc(CN3CCc4cc(/C=C/C(=O)NC)ccc4C3)cc2[nH]c1=O
InChIKey: YYUSEXNQXFAVSQ-FNORWQNLSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 = 1163 nM (pChEMBL 5.929999828338623)
Descriptors: MW 402.5, ALogP 2.8, HBA 4, HBD 2, PSA 78.09, QED 0.64
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)c(C)cn1
InChIKey: SSHUXJONDGHEDC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Determination of the % Inhibition for FXIIa: Factor XIIa inhibitory activity in vitro was determined using standard published methods (see e.g. Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Baeriswyl et al., ACS Chem. Biol., 2015, 10 (8) 1861; Bouckaert et al., European Journal of Medicinal Chemistry 110 (2016) 181). Human Factor XIIa (Enzyme Research Laboratories) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 487.56, ALogP 2.93, HBA 8, HBD 1, PSA 100.27, QED 0.37
Compound (SMILES): CCNNC(=O)c1ccc(Cn2c3ccccc3c3cccnc32)cc1
InChIKey: APBRAGFELHFECV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 344.42, ALogP 3.49, HBA 4, HBD 2, PSA 58.95, QED 0.54
Compound (SMILES): O=C1NC(Nc2ccccn2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: QCTMVDQWYGRUJK-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 308.3, ALogP 1.75, HBA 6, HBD 2, PSA 84.84, QED 0.83
Compound (SMILES): COc1cc(-c2n[nH]c3ccc(N[C@@H]4CCCc5cc(C#N)ccc54)cc23)ccn1
InChIKey: YFBGUHBSUBUYSQ-OAQYLSRUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 395.47, ALogP 4.99, HBA 5, HBD 2, PSA 86.62, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC2=O
InChIKey: RTUYPTJYSVBXGS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.49, ALogP 5.84, HBA 5, HBD 1, PSA 77.52, QED 0.49
Compound (SMILES): Cn1cc(Nc2ncc(C3=CCC[C@@H](NC(=O)c4ccccc4)C3)nc2C(N)=O)cn1
InChIKey: HGABYPLXBWLABT-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 417.47, ALogP 2.42, HBA 7, HBD 3, PSA 127.82, QED 0.57
Compound (SMILES): Cn1c(CN2CCC(c3nc(OCc4ccc(Cl)cc4F)ncc3F)CC2)nc2ccccc21
InChIKey: FCFRZXHZSYIILV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel by patch-clamp method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 483.95, ALogP 5.25, HBA 6, HBD 0, PSA 56.07, QED 0.37
Compound (SMILES): CNC(=O)c1cc(C)c(F)c(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1
InChIKey: GUXJNJORIXUBRE-INIZCTEOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type partial length human FLT3 (V592 to Y969 residues) expressed in bacterial expression system using Ulight-p70S6K peptide substrate incubated for 90 mins in presence of ATP by HTRF assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 450.47, ALogP 2.77, HBA 8, HBD 1, PSA 95.57, QED 0.5
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: OBZWBMTWYDLHBX-WHCFWRGISA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Inhibition of His-tagged recombinant human Gal-9 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 621.35, ALogP 3.83, HBA 10, HBD 3, PSA 131.34, QED 0.23
Compound (SMILES): COCCN1CCn2nc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)cc2C1
InChIKey: POSRTDRSGVPENK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK C481R mutant (unknown origin) expressed in baculovirus infected Trichoplusia ni pro cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 612.74, ALogP 2.93, HBA 11, HBD 2, PSA 122.68, QED 0.31
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc(-c3cnc(NC(C)C)[nH]c3=O)nc2C)ccn1
InChIKey: ICLXSCMSXYRMQH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 394.44, ALogP 3.11, HBA 7, HBD 3, PSA 121.89, QED 0.59
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: MTIVHEGAZSBQQQ-VQIMIIECSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes at 0.01 to 30 uM using dextromethorphan as substrate in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.01, ALogP 3.01, HBA 6, HBD 2, PSA 90.46, QED 0.67
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)C(C)(C)SCc2cccc(c2)CSC1(C)C
InChIKey: CZTOIAMYLKDGSL-NZBWMEQUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1163.49
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)N1c1ncnc(N)c1C#N
InChIKey: PWZGSTGYDFNVFE-DJJJIMSYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.92, ALogP 4.15, HBA 8, HBD 1, PSA 113.72, QED 0.47
Compound (SMILES): CC(=O)OCc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC(=O)C2(C)C
InChIKey: INCOYXMEAVILNC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human HEK293 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 366.37, ALogP 3.18, HBA 6, HBD 0, PSA 90.65, QED 0.6
Compound (SMILES): Cn1c(-c2ccccc2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: YQBJRMKVSFLNCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 287.34, ALogP 1.89, HBA 4, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): COc1cccc(C#N)c1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: NSRCQLLLAOVLQY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 341.37, ALogP 4.25, HBA 5, HBD 2, PSA 86.62, QED 0.58
Compound (SMILES): O=C(CNc1cc(Cl)cc(Cl)c1)N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: UBXMXLKDIBLSPB-CQSZACIVSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TKX (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 419.32, ALogP 3.46, HBA 5, HBD 3, PSA 85.94, QED 0.59
Compound (SMILES): N#Cc1ccc(Nc2ccc3[nH]c(=O)n(-c4ccncc4)c3c2)c([N+](=O)[O-])c1
InChIKey: NQBQNFRHHLPLEM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.34, ALogP 3.24, HBA 7, HBD 2, PSA 129.64, QED 0.42
Compound (SMILES): N#CCCN1CC2(CCC(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)C1
InChIKey: DPYLAAWAFUMTKJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 378.48, ALogP 2.95, HBA 6, HBD 1, PSA 86.32, QED 0.86
Compound (SMILES): Cc1cccc(N(C)C(=O)[C@@H]2[C@H](O)CCN2c2nc(C)cc(C(F)(F)F)c2C#N)c1
InChIKey: YHMDHAMZFMNMTF-MSOLQXFVSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Displacement of tracer from recombinant Tb-labeled DNA polymerase theta (unknown origin) assessed as end point Kd using DNA as substrate preincubated for 30 mins followed by compound addition for 2 hrs by HTRF assay
Measurement: Kd = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 418.42, ALogP 3.19, HBA 5, HBD 1, PSA 80.46, QED 0.83
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: UHGIVIFLYVOBQX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 464.53, ALogP 1.64, HBA 10, HBD 2, PSA 153.45, QED 0.51
Compound (SMILES): C[C@H](Nc1ccc2[nH]nc(-c3ccncc3)c2c1)c1cccc(C#N)c1
InChIKey: OZYKCCAZNWJOIQ-AWEZNQCLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.4, ALogP 4.67, HBA 4, HBD 2, PSA 77.39, QED 0.57
Compound (SMILES): Cl.Oc1ccc(Br)cc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: BQOPQIDSZYUUOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 377.67, ALogP 4.52, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): Cn1c(-c2ccccc2)nc2cc(C(N)=O)ccc21
InChIKey: BQKQINBATVGHIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 251.29, ALogP 2.34, HBA 3, HBD 1, PSA 60.91, QED 0.76
Compound (SMILES): Nc1ncc(-c2cnn(C3COC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
InChIKey: OBLCGNSTBZOGIQ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HeLa cells assessed as inhibition of SMAD1 phosphorylation
Measurement: IC50 = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.45, ALogP 2.43, HBA 6, HBD 1, PSA 86.27, QED 0.9
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2cn(C(C)=O)c3ccccc23)n1
InChIKey: VOSZYUQTMJDLIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 574.13, ALogP 5.38, HBA 9, HBD 1, PSA 78.76, QED 0.33
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H](C)CO)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: RBSFIASCXZWSQM-KGLIPLIRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.53, ALogP 2.15, HBA 7, HBD 3, PSA 125.85, QED 0.53
Compound (SMILES): O=c1[nH]c2ccccc2n2c(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12
InChIKey: VPOAUPYVFYLBKV-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human PLA2G5
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 350.29, ALogP 3.26, HBA 6, HBD 1, PSA 123.55, QED 0.45
Compound (SMILES): COc1ccc(CN(C)CCCNC(=O)c2ccc3ccccc3c2)cc1OC
InChIKey: NIOGNMQAKCQXTH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 4.11, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)C1CC(=O)N(Cc2ccco2)C1
InChIKey: LTOAWFRZXVPHAJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma-2 receptor (unknown origin)
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 462.89, ALogP 4.64, HBA 6, HBD 1, PSA 101.47, QED 0.45
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1
InChIKey: WFEBALYYDASKIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GAL4-tagged human PPARgamma LBD expressed in CHO cells measured after 6 hrs by firefly luciferase reporter assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 421.84, ALogP 5.87, HBA 5, HBD 1, PSA 98.27, QED 0.32
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1C(=O)c1sc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N
InChIKey: BKXCJIBPKAKACH-IYBDPMFKSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.61, ALogP 3.62, HBA 7, HBD 2, PSA 77.73, QED 0.77
Compound (SMILES): CCN1C(=O)COc2c(CN3CCN(C(C)=O)CC3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: YKSDGHNGKNMUGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by HTRF analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 552.58, ALogP 3.58, HBA 8, HBD 1, PSA 100.13, QED 0.48
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccccc1
InChIKey: BHVCUITYGHCEFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 278.36, ALogP 3.3, HBA 2, HBD 3, PSA 48.05, QED 0.67
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCC1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FLSRTVQCOHVCTN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 338.48, ALogP 1.63, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CCCN(C(=O)OC)C2)c(F)c1
InChIKey: HHJIZLMOCIYWJF-HNNXBMFYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in HEK293 cells preincubated for 30 mins followed by alpha, beta me-ATP addition and measured for 10 mins by Fluo-8 dye based FLIPR assay
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 456.49, ALogP 3.97, HBA 5, HBD 1, PSA 75.94, QED 0.64
Compound (SMILES): O=S1(=O)N=C(NCc2ccc(OC(F)(F)F)cc2)Nc2ccc(Br)cc21
InChIKey: BFYZZSASBSVBIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 450.24, ALogP 3.61, HBA 5, HBD 2, PSA 79.79, QED 0.75
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: NYJMVCWYBMPHTD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N-terminal GST-tagged human KDR (790 to 1356 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 53.12 nM (pChEMBL 7.28000020980835)
Descriptors: MW 433.51, ALogP 3.59, HBA 6, HBD 2, PSA 88.29, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)B(O)O
InChIKey: IARHEIAXMNRIFP-HNNXBMFYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta-5i subunit in human PBMC using Ac-ANW-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 283.14
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@H]1C
InChIKey: FHRKRGDHMCCDEO-LLVKDONJSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to human SMARCA4 (A1448 to S1575 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 327.39, ALogP 1.49, HBA 6, HBD 2, PSA 95.58, QED 0.87
Compound (SMILES): O=C(OCc1ccccc1)N1CCCCC1c1cccc(N2CCN(CCCO)CC2)c1
InChIKey: XAOGFGMCKFYYEE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 437.58, ALogP 4.05, HBA 5, HBD 1, PSA 56.25, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCC2(CCN(C)CC2)CC1
InChIKey: AUDROAFVYMEAJS-OQUNMALSSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 by FRET assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 585.11, ALogP 3.22, HBA 10, HBD 3, PSA 121.31, QED 0.42
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(Br)c3)ccc21
InChIKey: VPQPYKVLRGMPMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 assay
Measurement: Ki = 86090 nM (pChEMBL 4.070000171661377)
Descriptors: MW 423.29, ALogP 2.72, HBA 5, HBD 2, PSA 107.08, QED 0.63
Compound (SMILES): CC(C)c1cnc(N2C[C@H](O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: KJOROGDGEGQERG-YSHIBNCASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human A-431 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 481.58, ALogP 3.16, HBA 9, HBD 3, PSA 110.53, QED 0.51
Compound (SMILES): Fc1ccc(N2CCN(Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(Cl)c1
InChIKey: FUPFZSXLRZEBDW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist activity at mGlu1 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells by luciferase based GloSensor cAMP Assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.9, ALogP 4.82, HBA 5, HBD 0, PSA 36.67, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: VIXASABXXQAZHN-DMYQYOQPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as increase in beta arrestin-2 recruitment incubated for 1 hr by chemiluminescence based pathHunter assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 3265.68
Compound (SMILES): COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl
InChIKey: FHMZWORIRREHNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 372.85, ALogP 4.08, HBA 4, HBD 2, PSA 55.51, QED 0.72
Compound (SMILES): C[C@H]1CC[C@@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1
InChIKey: BBUVDDPUURMFOX-MAEOIBBWSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.57, ALogP 3.75, HBA 8, HBD 2, PSA 109.06, QED 0.47
Compound (SMILES): COc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: YQSNGENSKDWUNV-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST1 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.55, ALogP 4.5, HBA 5, HBD 2, PSA 84.41, QED 0.33
Compound (SMILES): Cn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(O)c3)ccc21
InChIKey: FXTSYVWTYWOYBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 assay
Measurement: Ki = 85660 nM (pChEMBL 4.070000171661377)
Descriptors: MW 346.37, ALogP 1.18, HBA 6, HBD 3, PSA 127.31, QED 0.66
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCC(=O)N4CCC(NC(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)c3[C@H](C1)C2
InChIKey: VPHLBLQNXMWQOL-XZOQPEGZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured every 30 sec for 10 mins for by fluorescence based assay
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 670.18, ALogP 8.18, HBA 5, HBD 3, PSA 95.59, QED 0.16
Compound (SMILES): O=C1NC(N2CCOCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: DHUALHRRYFDDKC-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.3, ALogP 0.57, HBA 6, HBD 1, PSA 72.39, QED 0.77
Compound (SMILES): Cc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)cc1.Cl
InChIKey: UAMGBBJUUQZBNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 280.35, ALogP 3.85, HBA 1, HBD 2, PSA 27.82, QED 0.7
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(Cl)ccc3-c3ccnn3C)o2)cc1OC
InChIKey: CSHDCPRMVAQULX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Negative allosteric modulation of mGlu7 (unknown origin) in cells expressing G protein-regulated inwardly rectifying potassium channels (GIRKs) assessed as inhibition of L-AP4-induced response measured by thallium flux assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.83, ALogP 4.47, HBA 7, HBD 0, PSA 75.2, QED 0.49
Compound (SMILES): CC#Cc1ccc2c(=O)[nH]c(CSc3ccc(C(=O)O)cc3)nc2c1C
InChIKey: RMIJZTKTCJJVSA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.43, ALogP 3.59, HBA 4, HBD 2, PSA 83.05, QED 0.55
Compound (SMILES): O=C(c1ccc(OCCN2C(=O)CCC2=O)cc1)c1c(-c2ccc(O)cc2)oc(=O)c2cc(O)ccc12
InChIKey: SJMGCXWKUIFYIG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human MCF7 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 499.48, ALogP 3.63, HBA 8, HBD 2, PSA 134.35, QED 0.29
Compound (SMILES): CCNNC(=O)c1ccc(NC(=O)Nc2cccc3cccnc23)cc1
InChIKey: NDRUASYWRNKBHK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 349.39, ALogP 3.13, HBA 4, HBD 4, PSA 95.15, QED 0.53
Compound (SMILES): COc1cc2ccn(C/C=C/C(=O)Nc3ccccc3)c(=O)c2cc1OC
InChIKey: JANOHAAHODFMQZ-RMKNXTFCSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S immuno proteosome beta1i subunit (unknown origin) assessed as substrate hydrolysis using Z-Leu-Leu-Glu-AMC as fluorogenic substrate at 100 uM
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 3.21, HBA 5, HBD 1, PSA 69.56, QED 0.68
Compound (SMILES): Cc1nnc(SCC2CCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC2)s1
InChIKey: RRJWPOSFROWYAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 411.57, ALogP 2.97, HBA 7, HBD 0, PSA 72.39, QED 0.7
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(CC4CCCO4)CC3)nc12
InChIKey: NXPVMNJFZMAIML-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.54, ALogP 2.73, HBA 6, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@H](CC1CCCCC1)C(=O)N[C@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
InChIKey: QTGORSKTHIBLJT-HHXXRNITSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 179.89 nM (pChEMBL 6.75)
Descriptors: MW 572.71, ALogP 3.05, HBA 5, HBD 4, PSA 133.47, QED 0.22
Compound (SMILES): O=C(N[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1)[C@H](Nc1cc(Cl)cc(Cl)c1)C1CC1
InChIKey: XXAOWRFSTMLZBO-CRAIPNDOSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Binding affinity to human partial length TXK (L238 to W527 residues ) expressed in bacterial expression system assessed dissociation constant by Kinomescan method
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 460.37, ALogP 3.64, HBA 6, HBD 3, PSA 98.83, QED 0.52
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N5CCCC5)CC4)cc23)ccc1=O
InChIKey: GNWQPICFCPORII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.58, ALogP 3.77, HBA 5, HBD 1, PSA 74.23, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1c(Cl)oc2ccccc12)B(O)O
InChIKey: MOCFJOFENRKDPM-INIZCTEOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta-5i subunit in human PBMC using Ac-ANW-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 357.6
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc(Cl)cc2)cc1
InChIKey: OEVYSRGAVMIHLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 324.83, ALogP 2.32, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): COc1ccc(CN2CCC[C@H](OCc3cccc(F)c3)C2)cc1F
InChIKey: CRUVUAJAFLBHLV-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 347.41, ALogP 4.15, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(CCN(C)C)CC3)nc12
InChIKey: XJGKAXITBMNERI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 375.54, ALogP 2.11, HBA 6, HBD 1, PSA 51.71, QED 0.8
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCOCCOCCC(=O)O)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WBTHAPYEEKFPSX-GFOHKEJPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 0.08913 nM (pChEMBL 10.050000190734863)
Descriptors: MW 2548.95
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)CCCO2
InChIKey: JDNVNTCGESXSFD-VBKFSLOCSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 319.36, ALogP 2.95, HBA 4, HBD 2, PSA 62.72, QED 0.84
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(N[C@H]4CCCc5cc(C#N)ccc54)cc23)cc(C)n1
InChIKey: DFSMRMOJSDQSDN-QHCPKHFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.49, ALogP 5.6, HBA 4, HBD 2, PSA 77.39, QED 0.47
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1cc(F)ccc1O
InChIKey: QVBGTEYBJPDZHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 298.32, ALogP 2.95, HBA 3, HBD 4, PSA 68.28, QED 0.56
Compound (SMILES): COc1ccccc1/C=C/C=C(\Br)S(=O)(=O)F
InChIKey: WTWKEUPSPLHYDX-JRRWEWNMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to BuChE (unknown origin) assessed as inhibition constant
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 321.17, ALogP 3.24, HBA 3, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): COc1ccc2nc(-c3ccccc3C)cc(C(=O)Nc3ccc4c(c3)c(S(N)(=O)=O)cn4C)c2c1
InChIKey: MVYWOEIGEJNXNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 500.58, ALogP 4.61, HBA 6, HBD 2, PSA 116.31, QED 0.37
Compound (SMILES): Fc1cccc(F)c1CC1(Cn2ccnc2)COC(c2ccc(-c3ccsc3)cc2)=N1
InChIKey: SUTLPHKRYHSHHV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using as dextromethorphan substrate incubated for 10 min followed by NADPH addition for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 435.5, ALogP 5.35, HBA 5, HBD 0, PSA 39.41, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2cccc(Cl)c2)cc1
InChIKey: BBWUQSWQCVCFCJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human wild type adenosine A3 receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 309.77, ALogP 3, HBA 3, HBD 1, PSA 63.24, QED 0.95
Compound (SMILES): CC(C)(C)C(=O)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: AAVHPSORWPTXPA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 = 70680 nM (pChEMBL 4.150000095367432)
Descriptors: MW 355.53, ALogP 3.07, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCNCC4)cc23)cccc1C(F)(F)F
InChIKey: MJSKXOIIHARCLW-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibiting SOS1-Mediated GTP Nucleotide Exchange by Blocking Mant-GDP Exchange: Table 24: This Example illustrates that exemplary compounds of the present invention prevent KRas-mediated GTP nucleotide exchange mediated by SOS1 to inhibit KRas activity thereby inhibiting the generation of the downstream effector pERK. MKN1 cells (15,000/w) or H358 (30,000/w) were seeded in a black clear flat bottom 96-well cell culture plate (Corning, #3904) and incubated at 37° C. overnight. Assay day 1, cells were dosed with compounds of Formula (I) with a 10 μm starting concentration and serially diluted 3× for a total of 9 concentrations. The cells were incubated for approximately 0.5-1 hour with the compounds solubilized in DMSO at 37° C. Cells were immediately fixed by adding 50 μL of 4% formaldehyde to all wells in a fume hood and the plates were incubated for 20 minutes at room temperature. The formaldehyde was discarded from the plates and 150 μL of ice-cold methanol was added to permeabilize the cells for 10 minutes at −20° C. The methanol was discarded from each of the plates and any liquid remaining in the plate by tapping the plate against paper towels. Cells were then blocked with 150 μL of Odyssey blocking buffer (LI-COR Biosciences #927-50010) using 0.05% Tween for 1 hour at room temperature on a shaker. The blocking buffer was discarded and 50 μL of primary antibodies pERK (cell signaling Technology #9101L; Rabbit, 1:500) and GapDH (Millipore #MAB34; Mouse, 1:5000) diluted in Odyssey blocking buffer was added. The plates were incubated overnight at 4° C. on a shaker. On Assay Day 2, the primary antibody solution was removed. Each plate was washed 3× times with 150 μL of 1×PBST (PBS+0.1% Tween 20) and incubated with 50 μL of secondary antibodies: Anti-Rabbit (LI-COR Biosciences #926-32211) and Anti-Mouse (LI-COR Biosciences #68070) at 1:800 dilution in Odyssey blocking buffer with Tween at room temperature on a shaker for 2 hours (protected from light). The secondary antibody solution as removed and each plate was washed with PBST 3× times. Any liquid remaining was discarded and the plate was imaged using the Licor Odyssey machine according to the manufacturer's instruction, using a set focus length at 3 mm and both 800 nm and 700 nm filters. The GAPDH normalized scan values for each well were divided by the average of vehicle wells to get the % of pERK inhibition. The IC50 values were then calculated with the Graph pad Prism software.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 429.49, ALogP 4.85, HBA 5, HBD 2, PSA 53.08, QED 0.62
Compound (SMILES): C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(OCCN(C)C)c4)c4ccccc43)cn12
InChIKey: SKSUDAWXICVVEY-FBBJSWSOSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of recombinant human full length His-tagged p38delta expressed in baculovirus expression system preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 705.91, ALogP 7.31, HBA 10, HBD 2, PSA 114.08, QED 0.16
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCC2CCc3nc(N)sc3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WQOJHMSMEMHFFD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 414.58, ALogP 2.63, HBA 4, HBD 4, PSA 118.42, QED 0.43
Compound (SMILES): Fc1ccc(COC2CCN(Cc3cn4ccccc4n3)CC2)cc1F
InChIKey: HNGJYTQPOMPWSQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 357.4, ALogP 3.79, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): Cl.Oc1ccc(Cl)cc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: BGUCJNCHLKWWEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.22, ALogP 4.42, HBA 2, HBD 3, PSA 48.05, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCCC4)n[nH]c3c2)ncc1Cl
InChIKey: YTTYYCAUZAPRNY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr and measured by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 569.09, ALogP 4.71, HBA 9, HBD 4, PSA 145, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: FWRUMOXNJSHAOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 273.32, ALogP 1.88, HBA 3, HBD 2, PSA 88.84, QED 0.75
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3Cc3ccccc32)cc1
InChIKey: LALMVGCKSLDDQQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 357.46, ALogP 4.18, HBA 3, HBD 2, PSA 44.37, QED 0.67
Compound (SMILES): O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2
InChIKey: GTJTVOBMGAUNFW-NQJUDSLISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vivo agonist beta2 adrenoceptor activity in Dunkin-Hartley guinea pig trachea assessed as histamine induced contraction
Measurement: IC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 760.89, ALogP 5.98, HBA 10, HBD 5, PSA 162.45, QED 0.06
Compound (SMILES): C[C@H](NC(=O)c1c(Cc2ccc(C(F)(F)F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: MFXBORMLOKAXKZ-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.52, ALogP 5.62, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GLDGDDVMMVDRIF-FUWISXPPSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 516.99, ALogP 1.78, HBA 10, HBD 4, PSA 143.65, QED 0.35
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(O/C=C/c4ccc(CC(=O)NO)cc4)cc3)n2)cc(OC)c1OC
InChIKey: RWESWSXTEMTXOL-OUKQBFOZSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC7 (501 to 952 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 37550 nM (pChEMBL 4.420000076293945)
Descriptors: MW 546.6, ALogP 5.16, HBA 9, HBD 2, PSA 116.21, QED 0.11
Compound (SMILES): CCOc1ccc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
InChIKey: ZLQWYXVHVHGANW-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by Q patch-clamp method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 509.56, ALogP 3.57, HBA 9, HBD 0, PSA 89.27, QED 0.5
Compound (SMILES): COc1ccc2nc(-c3ccc(OC)c(OC)c3)cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: CZKCUEVNKXRXGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 426.3 nM (pChEMBL 6.369999885559082)
Descriptors: MW 493.54, ALogP 3.83, HBA 7, HBD 2, PSA 129.84, QED 0.4
Compound (SMILES): Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2nccc(NCC(=O)O)c21
InChIKey: SUBNQVJGRZIRPQ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in PathHunter CHO-K1 GLP1R beta-arrestin-2 cell assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins in presence of BETP by PathHunter assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 539.01, ALogP 4.61, HBA 8, HBD 2, PSA 105.4, QED 0.32
Compound (SMILES): NC(=O)/C=C/c1ccc(COc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)cc1
InChIKey: IPPGXRJXMXVNLN-MDWZMJQESA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.45, ALogP 3.2, HBA 5, HBD 2, PSA 113.23, QED 0.45
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCCOc1cc(F)c(Cl)cc1N3
InChIKey: WBIAOFSWATWTTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R/T790M mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 18066.7 nM (pChEMBL 4.739999771118164)
Descriptors: MW 417.87, ALogP 5.51, HBA 6, HBD 1, PSA 65.5, QED 0.56