lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccn(-c2ccc(N3CCN(CCCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIKey: JIQDQLNNYZEFOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Rat Synaptosome Binding Assay: The synaptosomes (150 μg) prepared from a rat brain were incubated at 37° C. for 15 minutes with 0.1 μCi [3H]5-HT in the absence or presence of the test compound or the reference compound in a buffer solution containing 106.2 mM NaCl, 4.5 mM KCl, 2.25 mM MgSO4, 1.08 mM NaH2PO4, 22.5 mM NaHCO3, 9.9 mM glucose, 9 μM EGTA and 45 μM ascorbic acid (pH 7.4).The basal control activity was determined by incubating the same mixture at 4° C. for 15 minutes in the presence of 10 μM imipramine to block the uptake of 5-HT, which was taken as the standard reference compound and tested in each experiment at several concentrations to obtain an inhibition curve.Following the incubation, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B, Packard) and rinsed twice with an ice-cold incubation buffer using a 96-sample cell harvester (Unifilter, Packard) to eliminate free [3H]5-HT. The filters were dried and the retained radioactivity was measured in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard). The experimental results were expressed as a percent inhibition of the control uptake of [3H]5-HT.Data AnalysisInhibition of serotonin transporter in rat synaptosome was measured by the concentrations of [3H]5-HT. The test compounds were required to be tested at least twice in the case of the concentration thereof being greater than 6 log, and the obtained data were subjected to a nonlinear regression analysis via a curve of Hill equation, to obtain IC50 value.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 479.63, ALogP 5.03, HBA 5, HBD 1, PSA 68.06, QED 0.36
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1cccc2ccccc12
InChIKey: KRQXKBCGIDSYOC-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Displacement of (S)-N-(1-(2-[3H]-4-methoxyphenyl)propan-2-yl)-2-(2,3-dimethyl-7-oxothieno[2,3-d]pyridazin-6(7H)-yl)acetamide from human GPR139 expressed in CHO-TRex membranes incubated for 20 mins by scintillation counting assay
Measurement: Ki = 1163 nM (pChEMBL 5.929999828338623)
Descriptors: MW 358.4, ALogP 2.82, HBA 5, HBD 1, PSA 76.88, QED 0.61
Compound (SMILES): Cc1cc(CNC(=O)c2cc3c(Cl)nc(Cl)cc3[nH]2)ncc1-c1cn(C)nc1C
InChIKey: RAAZRTAWLIDXSI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 429.31, ALogP 4.21, HBA 5, HBD 2, PSA 88.49, QED 0.48
Compound (SMILES): CC(C)C(C(=O)NCCO)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: BZSLZGVIENVTDJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 382.44, ALogP 3.18, HBA 3, HBD 3, PSA 82.19, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(c2nccc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIKey: WNYZMUAMUDIOAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 488.53, ALogP 0.56, HBA 11, HBD 1, PSA 158.66, QED 0.5
Compound (SMILES): Cc1cc2c(C3=CCOCC3)cnc(NC3CCN(CC(F)(F)CN)CC3)c2[nH]c1=O
InChIKey: CSLBGKLETZVQLB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human partial length BRD4 BD1 (N44 to E168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.5, ALogP 2.51, HBA 6, HBD 3, PSA 96.27, QED 0.65
Compound (SMILES): CCOc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2
InChIKey: GMIKCMWFQLESAU-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptosome incubated for 10 mins followed by [3H]DA addition and measured after 20 mins by TopCount scintillation counting method
Measurement: IC50 = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 333.47, ALogP 3.42, HBA 4, HBD 1, PSA 41.93, QED 0.9
Compound (SMILES): CCN(c1ccc(C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: DAKDMEGAKNIPPP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 4857.14 nM (pChEMBL 5.309999942779541)
Descriptors: MW 632.78, ALogP 6.37, HBA 6, HBD 3, PSA 133.24, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)c(OC)c2)cc1
InChIKey: BNGZYPDWYZYMSS-LMSSTIIKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 584.74, ALogP 3.78, HBA 7, HBD 3, PSA 125.4, QED 0.25
Compound (SMILES): Cn1ccc(-n2nc(CCC(=O)O)cc2-c2cc(Cl)cc(Cl)c2)n1
InChIKey: LAWBOFSGWMPKIF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.22, ALogP 3.6, HBA 5, HBD 1, PSA 72.94, QED 0.75
Compound (SMILES): C=CCN(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIKey: LPSFBHDXKYGKNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase K103N mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 464.48, ALogP 6.23, HBA 6, HBD 1, PSA 88.63, QED 0.33
Compound (SMILES): Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2ccccn2)s1
InChIKey: ZXXPGEIURRRWLM-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR in human HEK293 cells measured after 5 mins by FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 483.57, ALogP 6.1, HBA 6, HBD 1, PSA 68.01, QED 0.32
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(-c3ccc(F)cc3)c2)C(=O)NC1=O
InChIKey: LMCBXWNZANUTKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 388.4, ALogP 3.98, HBA 4, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: MNBKLGOJIXFSTI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.21, ALogP 5.33, HBA 3, HBD 1, PSA 63.33, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)[C@@H](C)n2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: QOIGFEZYUSGPKL-CQSZACIVSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 510.4, ALogP 2.97, HBA 7, HBD 2, PSA 123.05, QED 0.48
Compound (SMILES): Cc1c(CCN2CC3(CCN(c4nccn5ccnc45)CC3)NC2=O)c(=O)oc2cc(O[C@H](C)c3ccccc3)ccc12
InChIKey: CXXFDRBIXJJLGT-HSZRJFAPSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 578.67, ALogP 4.89, HBA 8, HBD 1, PSA 105.21, QED 0.27
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)(c2ccccn2)N1
InChIKey: ZAZABNIPHQNPKB-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHI8
Assay: Inhibition of human recombinant ADAMTS-1 (AA253 to 734) assessed as cleavage of fluorescent substrate using 5(6)-fluorescein-NH-AELQGRPISIAK-5(6)-TAMRA as substrate incubated for 120 mins by biochemical assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 462.34, ALogP 2.55, HBA 5, HBD 2, PSA 94.64, QED 0.67
Compound (SMILES): COc1ncc(-c2cc(OC3CN(C(=O)C4CC4)C3)cc3c2CNC3=O)cc1NS(C)(=O)=O
InChIKey: MYGOQAOTLYDFSH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by HTRF assay
Measurement: IC50 = 1297 nM (pChEMBL 5.889999866485596)
Descriptors: MW 472.52, ALogP 1.37, HBA 7, HBD 2, PSA 126.93, QED 0.62
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)N(CC(F)(F)F)c4ccccc4)C2O3)cc1
InChIKey: FBNIQANOMUQHTG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 672.72, ALogP 6.61, HBA 6, HBD 3, PSA 133.24, QED 0.16
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c3C(C1)C2.Cl.Cl
InChIKey: OAOMAHMBSFTYHQ-XECVZFJYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 556.15, ALogP 6.63, HBA 4, HBD 4, PSA 95.83, QED 0.13
Compound (SMILES): Cc1cccc([C@H](C)NC(=O)Cn2nnc3ccccc3c2=O)c1
InChIKey: LJHVMDYVNLXEPA-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Displacement of (S)-N-(1-(2-[3H]-4-methoxyphenyl)propan-2-yl)-2-(2,3-dimethyl-7-oxothieno[2,3-d]pyridazin-6(7H)-yl)acetamide from human GPR139 expressed in CHO-TRex membranes incubated for 20 mins by scintillation counting assay
Measurement: Ki = 2269 nM (pChEMBL 5.639999866485596)
Descriptors: MW 322.37, ALogP 1.98, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(C=C(c5c(-c6ccccc6C(F)(F)F)noc5C5CC5)C4)CC3)sc2c1
InChIKey: LUYOTEBFELJFAE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) expressed in baculovirus infected insect supersomes preincubated for 15 mins followed by addition of NADPH regenerating system by fluorescence based analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 569.58, ALogP 7.76, HBA 6, HBD 1, PSA 79.46, QED 0.25
Compound (SMILES): CC(C)(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: FDZZTBAHBJUANF-AJQTZOPKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 520.72, ALogP 5.99, HBA 3, HBD 3, PSA 61.36, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)CCSc1ccc(Br)cc1)C(=O)O
InChIKey: FETZYPWNWKOVLS-ZDUSSCGKSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of recombinant human full-length GST-tagged syntenin-1/Syndecan-2 complex interaction expressed in Escherichia coli ER2566 in presence of NP40 detergent measured after 16 hrs by HTRF assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 360.27, ALogP 3.16, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCc2cccc(C(=O)O)c2)[C@@H](O)[C@H]1O
InChIKey: FRBGIZZDIAVFAN-LSCFUAHRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV nsp14 extracted from Escherichia coli
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.45, ALogP 0.66, HBA 10, HBD 4, PSA 156.61, QED 0.45
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCOc4ccc(OC(C)C)cc43)cc2)nc1
InChIKey: PGCXGBWVFHQCIO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 523.66, ALogP 4.03, HBA 7, HBD 1, PSA 97.83, QED 0.43
Compound (SMILES): Cn1cc(Cc2cccc(F)c2)c(-c2cc(Cl)nc(N)n2)n1
InChIKey: NVFOMYRKSZVYGO-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human soluble adenylyl cyclase transfected (4-4 clones)in human HEK293 cells assessed as reduction in cAMP levels preincubated for 5 mins with test compounds in the presence of IBMX by ELISA
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 317.75, ALogP 2.84, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): Cn1cnc2ccc(-c3cnc4[nH]ccc4c3N3CCC4(CCNC4=O)CC3)cc21
InChIKey: VYEMYSAPQYFLBU-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of tracer 236 binding to recombinant human GST/His-tagged CDK11 (1 to 502 residues)/Cyclin C( 1 to 283 residues) expressed in insect cells by Lanthascreen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.49, ALogP 3.22, HBA 5, HBD 2, PSA 78.84, QED 0.54
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc3c(c2)OCCO3)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc2ccccc2)CCc2ccccc2)c1
InChIKey: BWHZQDUWRBPLIN-VFCIBZHASA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured using Dixon equation by fluorometric enzyme assays
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 658.75, ALogP 5.44, HBA 7, HBD 2, PSA 120.03, QED 0.18
Compound (SMILES): O=C(NCc1cccc(CN2CCC2)c1)c1ccc2nncn2c1
InChIKey: LVYVSIPFHBADQP-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of ENL YEATS domain (unknown origin) (1 to 148 residues) expressed in HEK293 cells incubated for 2 hrs in presence of N-cyclobutyl-2-(3-(4-(3-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-4l4,5l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)propanamido)butanamido)phenyl)imidazo[1,2-a]pyridine-6-carboxamide by NanoBRET assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 321.38, ALogP 1.86, HBA 5, HBD 1, PSA 62.53, QED 0.78
Compound (SMILES): Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)c(F)ccc2c1
InChIKey: DPNHZGPOIOCMPM-XWRDYELXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KRAS G12D (corresponding to amino acids 1:169, produced at Array BioPharma) was incubated with a custom-made Cy5 labelled tracer, europium labelled streptavidin and compound (2% DMSO final) in buffer (50 mM HEPES [pH 7.5], 5mM MgCl2, 0.005% Tween-20 & 1 mM DTT). After a 60 minute incubation at 22° C., the reaction was measured using a PerkinElmer EnVision multimode plate reader via TR-FRET dual wavelength detection, and the percent of control (POC) calculated using a ratiometric emission factor. 100 POC is determined using no test compound and 0 POC is determined using a concentration of control compound that completely inhibits binding of the tracer to KRAS. The POC values were fit to a 4-parameter logistic curve and the IC50 value was determined as the concentration where the curve crosses 50 POC.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 594.61, ALogP 4.86, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): COc1cnc(Oc2ccc(-c3nnn(C[C@H](N)CC(=O)O)n3)cc2)nc1
InChIKey: ZBZMVFMJBAUXKB-LLVKDONJSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 15 mins followed by ionophore stimulation and measured after 15 hrs by EIA assay
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 371.36, ALogP 0.73, HBA 10, HBD 2, PSA 151.16, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccn3c(-c4ccc(-c5ccccc5C(F)(F)F)s4)cnc3c2)cc1
InChIKey: MQZPSEBMVYGJRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 498.55, ALogP 6.82, HBA 5, HBD 0, PSA 51.44, QED 0.27
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(CC4CCCO4)CC3)c(O)cc(O)c12
InChIKey: OOEABJDNSYFTIF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.51, ALogP 2.87, HBA 8, HBD 3, PSA 106.61, QED 0.54
Compound (SMILES): COc1ccccc1C(C)Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1
InChIKey: BYSOWZJJIJXMCF-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 392.48, ALogP 3.98, HBA 7, HBD 0, PSA 61.94, QED 0.38
Compound (SMILES): O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCC(c2ccccc2)CC1)c1ccccc1
InChIKey: WHCSPEJJPAHNND-GOTSBHOMSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Activation of human TRPML2-YFP expressed in HEK293 cells incubated for 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 398.57, ALogP 4.16, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): Cc1cccc(C)c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.O=CO
InChIKey: WQXOMPNJSBHBJQ-DFQHDRSWSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human PDGFRalpha assessed as luminescence using poly (4:1 Glu, Tyr) peptide as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 3426.87 nM (pChEMBL 5.460000038146973)
Descriptors: MW 340.42, ALogP 4.88, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3)c(CNc3cccc(F)c3)nc21
InChIKey: ABEDOENBIFRRGQ-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 349.37, ALogP 2.87, HBA 6, HBD 1, PSA 64.74, QED 0.62
Compound (SMILES): COc1ccc(N2CCN(CCc3c(C)nc4oc(-c5ccc(Cl)cc5)nn4c3=O)CC2)cc1
InChIKey: BUBLYHKCONKUCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 479.97, ALogP 3.68, HBA 8, HBD 0, PSA 76.11, QED 0.42
Compound (SMILES): Cc1c(C(=O)N(C)C)oc2ccc(Nc3ncnc4ccc(Cl)nc34)cc12
InChIKey: TVSOPTJECAPSDL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MKN2 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 381.82, ALogP 4.18, HBA 6, HBD 1, PSA 84.15, QED 0.54
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(N(C)C)n(CC3CCOCC3)c12
InChIKey: HCEZPGCCFZDDQO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 435.53, ALogP 4.36, HBA 8, HBD 0, PSA 78.44, QED 0.46
Compound (SMILES): Cc1cc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OCc2cccc(C#N)c2)c1CN[C@H](CO)C(=O)O
InChIKey: YSYKQJKQKIDWAL-WJOKGBTCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of C-terminal 3S-IG-tagged recombinant human PD-1 (25 to 167 residues)/C-terminal 6xHis-tagged recombinant human PD-L1 (18 to 239 residues) expressed in HEK293T cells protein-protein interaction preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 15 mins by HTRF assay
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 594.66, ALogP 5.31, HBA 8, HBD 3, PSA 130.27, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: ZAXQEAJPJNIAPN-CUPIEXAXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 958.64, ALogP 2.78, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2nc(SC)sc2c1
InChIKey: LEECFTLKYBWOCK-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B incubated for 15 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.93, ALogP 4.48, HBA 6, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(Br)c1cc(Cl)ncc12.[Na+]
InChIKey: PSDIYGDATFEDLQ-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.57, ALogP 4.5, HBA 2, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): CC(=O)Oc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2cccc3ccccc23)cc1
InChIKey: VOGBRQUNKLLWPV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 261.2 nM (pChEMBL 6.579999923706055)
Descriptors: MW 514.6, ALogP 5.13, HBA 7, HBD 1, PSA 86.63, QED 0.17
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccc(C3CC3)cc2)o1
InChIKey: VUMTXYYRZQPYQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by LC-MS analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.41, ALogP 3.9, HBA 6, HBD 0, PSA 59.46, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(-n5ccc6ccccc6c5=O)cc4)CC3)c2c1
InChIKey: HPAQZIMCOCMLHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Rat Synaptosome Binding Assay: The synaptosomes (150 μg) prepared from a rat brain were incubated at 37° C. for 15 minutes with 0.1 μCi [3H]5-HT in the absence or presence of the test compound or the reference compound in a buffer solution containing 106.2 mM NaCl, 4.5 mM KCl, 2.25 mM MgSO4, 1.08 mM NaH2PO4, 22.5 mM NaHCO3, 9.9 mM glucose, 9 μM EGTA and 45 μM ascorbic acid (pH 7.4).The basal control activity was determined by incubating the same mixture at 4° C. for 15 minutes in the presence of 10 μM imipramine to block the uptake of 5-HT, which was taken as the standard reference compound and tested in each experiment at several concentrations to obtain an inhibition curve.Following the incubation, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B, Packard) and rinsed twice with an ice-cold incubation buffer using a 96-sample cell harvester (Unifilter, Packard) to eliminate free [3H]5-HT. The filters were dried and the retained radioactivity was measured in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard). The experimental results were expressed as a percent inhibition of the control uptake of [3H]5-HT.Data AnalysisInhibition of serotonin transporter in rat synaptosome was measured by the concentrations of [3H]5-HT. The test compounds were required to be tested at least twice in the case of the concentration thereof being greater than 6 log, and the obtained data were subjected to a nonlinear regression analysis via a curve of Hill equation, to obtain IC50 value.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 487.61, ALogP 5.1, HBA 5, HBD 1, PSA 68.06, QED 0.36
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cc(F)cc(F)c2)cc1F
InChIKey: DYCBGACSHAOWAG-YFUYRHFLSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of N-terminal GST-tagged human AKT2 (120 to 481 residues) expressed in baculovirus infected Sf21 cells incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): O=c1c2cc(F)ccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CC2)n1-c1ccccc1
InChIKey: LMXZAHWOXLADSH-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full length His-tagged p110beta expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.44, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.44
Compound (SMILES): CCN(CCCCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccc(N(C)C)cc1
InChIKey: BGGZRXBHDUAVMK-PXLXIMEGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase by Ellman's method
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 543.75, ALogP 6.88, HBA 6, HBD 1, PSA 56.25, QED 0.12
Compound (SMILES): NCCN1CCN(C(=O)CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WLEBHKBPXJIRBW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 532.69, ALogP 2.9, HBA 6, HBD 2, PSA 102.22, QED 0.54
Compound (SMILES): CC(C)Nc1nc(N[C@H]2CC[C@H](O)CC2)ncc1C(N)=O
InChIKey: NSPCSJPGLMJDCZ-MGCOHNPYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 293.37, ALogP 1.11, HBA 6, HBD 4, PSA 113.16, QED 0.65
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(Cl)cc3)nc3cccc(OC)c23)n[nH]1
InChIKey: GHDFCDSHKKEZJV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant full length human Aurora A using LRRASLG as substrate incubated for 40 mins in presence of [gamma-33ATP] by radiometric scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.89, ALogP 4.93, HBA 6, HBD 3, PSA 87.75, QED 0.4
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCS(N)(=O)=O
InChIKey: HPDMRPQONKGFDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 234.24, ALogP -0.61, HBA 6, HBD 1, PSA 121.12, QED 0.55
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)N1CCc3ccc(cc3C1)-c1ccnc3ccc-2cc13
InChIKey: AZNXDDUMHYOLFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured by LanthaScreen assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 548.62, ALogP 5.29, HBA 6, HBD 1, PSA 101.49, QED 0.31
Compound (SMILES): Fc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: KJWRYKGBTQVLKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as reduction in cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 6356 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): CC1(C)CCN(Cc2ccc(C(=O)NO)cc2)c2ccc(F)cc21
InChIKey: MLSIYEUXIKUUSS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 expressed in baculovirus infected Sf9 insect cells using RHKKAc fluorogenic peptide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 328.39, ALogP 3.63, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc([C@H]5[C@@H]6CCC[C@@H]65)n4c3c2)c1
InChIKey: MQXVMMLHAWPDPI-QWHZDKJVSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length N-terminal FLAG-tagged human ATM expressed in HEK293-6E cells using biotin-PEG2-SVEPPLSQETFSD as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.4, ALogP 4.79, HBA 5, HBD 0, PSA 55.97, QED 0.52
Compound (SMILES): O=C(OC1CC1)N1CCc2cc(C3(C(=O)Nc4ccc(F)cc4)CCC3)ccc21
InChIKey: MKRAOPIUCCGVMW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as unbound compound concentration by human whole blood assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 394.45, ALogP 4.55, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): Cn1nccc1-c1c(-c2cccc(C#N)c2F)nc(N)c2nn(Cc3ccccn3)nc12
InChIKey: WDIMPXNTABEEDG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Adenosine A2A Receptor Cyclic AMP GS Assay: Stably transfected HEK-293 cells expressing the human adenosine A2A receptor (Perkin Elmer) are maintained in MEM culture medium with 10% FBS and 400 μg/mL Geneticin (Life Technologies). 18 to 24 hours prior to assay, geneticin is removed from culture. The cisbio cAMP-GS Dynamic kit utilizing the FRET (Fluorescence Resonance Energy Transfer) technology is used to measure cAMP accumulation in the cells. Compounds of the present disclosure at an appropriate concentration are mixed with 10000 cells/well in white 96 well half area plates (Perkin Elmer) for 30 min at RT gently shaking. Agonist, CGS21680 (R&D Technologies) at 4 nM is added to each well for 60 min at room temperature gently shaking. Detection reagents, d2-labeled cAMP (acceptor) and anti-cAMP cryptate (donor) are added to each well for 60 min at room temperature gently shaking. Plates are read on Pherastar (BMG Labtech), fluorescence ratio 665/620 is calculated and EC50 determination is performed by fitting the curve of percent of control versus the log of the compound concentration using GraphPad Prism.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 425.43, ALogP 2.93, HBA 9, HBD 1, PSA 124.12, QED 0.47
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4c(F)cc(F)cc43)C[C@@H]21
InChIKey: BEYUSXVOFZUXLC-PXFYCIBDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 429.9, ALogP 5.37, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): C[C@@H]1CC[C@@H](Nc2nc(NC3(C)CC3)ncc2C(N)=O)C[C@H]1O
InChIKey: SAAFPELODWNTEY-CKYFFXLPSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 319.41, ALogP 1.5, HBA 6, HBD 4, PSA 113.16, QED 0.65
Compound (SMILES): O=C1CC(c2ccc(O)cc2)Oc2cc(OC(=O)N3CCCCC3)cc(O)c21
InChIKey: JJBJGWQQJZMGGD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 383.4, ALogP 3.79, HBA 6, HBD 2, PSA 96.3, QED 0.82
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(C)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: VPIBZEMGXNTWKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Mus musculus
UniProt: Q00993
Assay: Inhibition of Axl in mouse BaF3 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 534.52, ALogP 3.64, HBA 9, HBD 1, PSA 111.35, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ccnc2[nH]c(-c3ccc(C(=O)N4CCOCC4)cc3)nc12
InChIKey: CMNOPGSZOYYDCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK Enzyme: Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; developed in-house) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT. 5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27° C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorilation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel. Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 573.7, ALogP 6.62, HBA 5, HBD 2, PSA 100.21, QED 0.25
Compound (SMILES): COc1cc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: POLOQBZTXAWWJT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by LC-MS analysis
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.51, ALogP 4.05, HBA 9, HBD 0, PSA 86.51, QED 0.39
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OC/C=C\COc3cccc2c3)cc1OC
InChIKey: QGOZUOJTJYDDMS-LMRHAXCESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12 (unknown origin) expressed in Escherichia coli BL21 (DE2) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 727.9, ALogP 8.01, HBA 9, HBD 0, PSA 101.99, QED 0.17
Compound (SMILES): C=CC(=O)Nc1cc(C)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: OEHRSXJVWNJIGB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 523.42, ALogP 7.11, HBA 6, HBD 2, PSA 85.37, QED 0.25
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)CN(C(=O)C1CCO1)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: IZUSAUVLJFVZBH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 580.5, ALogP 3.6, HBA 6, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): Nc1nc(Cl)c2nc(S)n(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIKey: MRXOKQLTKSGIKB-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal Grp94 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3756 nM (pChEMBL 5.420000076293945)
Descriptors: MW 359.76, ALogP 3.42, HBA 6, HBD 2, PSA 69.62, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)c1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: YVQXATPGALYVDI-DWXRJYCRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human FLAG-tagged HDAC3 expressed in human HEK293F cells co-expressing His6-tagged SMRT (1 to 899 residues) using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 525.65, ALogP 6.58, HBA 5, HBD 3, PSA 104.92, QED 0.19
Compound (SMILES): COc1cc2c(NCc3ccc(C(=O)NO)cc3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: QBKLIARRJUTMTQ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length human C-terminal His-tagged HDAC3/human N-terminal GST-agged NCOR2 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 530.63, ALogP 5.41, HBA 8, HBD 3, PSA 109.09, QED 0.13
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccccc5=O)cc4)CC3)c2c1
InChIKey: HWNWJCBFFGHPGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Human 5-HT1A Receptor Binding Assay: Human HEK-293 cell homogenates (36 μg protein) were incubated at 22° C. for 60 minutes with 0.3 nM [3H]8-0H-DPAT (Perkin-Elmer) in the absence or presence of the test compound in a buffer solution containing 50 mM Tris-HCl (pH 7.4), 10 mM MgSO4, 0.5 mM EDTA and 2 μg/ml aprotinine.The non-specific binding value was determined by incubating the same mixture in the presence of 10 μM 8-OH-DPAT, which was used as the standard reference compound and tested in each experiment at several concentrations to obtain a competition curve.Following the incubation, the samples were filtered rapidly under vacuum through glass fiber filter (GF/B, Packard) presoaked with 0.3% PEI and rinsed several times with ice-cold 50 mM Tris-HCl using a 96-sample cell harvester (Unifilter, Packard). The filters were dried and the retained radioactivity was measured in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard). The experimental results were expressed as a percent inhibition of the control radioligand specific binding.Data AnalysisBinding assay of [3H] 8-OH-DPAT (0.3 nM) with 5-HT1A receptor in human HEK-293 cell was tested by scintillation proximity assay of membrane. The test compounds were required to be tested at least three times in the case of the concentration thereof being greater than 6 log, and the obtained data were subjected to a nonlinear regression analysis via a curve of Hill equation, to obtain IC50 value, and then calculated by ChengPrusoff equation to obtain Ki value, and Ki was the inhibition constant.
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 451.57, ALogP 4.34, HBA 5, HBD 1, PSA 68.06, QED 0.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: Q04844
Assay: Inhibition of human alpha1beta1deltaepsilon nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1764.13
Compound (SMILES): CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-n3cc(Cl)ccc3=O)cc2)c(O)c1-c1c(OC)cccc1OC
InChIKey: XVNGBUQTJNBKGB-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV08
Assay: Agonist activity at mouse APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 571.05, ALogP 4.74, HBA 8, HBD 2, PSA 127.69, QED 0.3
Compound (SMILES): O=C(C[C@@H](O)CCc1ccc(O)c(O)c1)O[C@@H]1Cc2c(O)cc(O)cc2C[C@@H]1c1ccc(O)c(O)c1
InChIKey: YLXFTZYHPZIKSW-ADLZZSLISA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of TET3 (unknown origin)
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 496.51, ALogP 3.1, HBA 9, HBD 7, PSA 167.91, QED 0.19
Compound (SMILES): C/C=C/C(=O)Nc1cc(OC)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIKey: ONZGVILAYLHELC-RRGNZLCHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin)
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 531.06, ALogP 6.19, HBA 6, HBD 3, PSA 95.17, QED 0.25
Compound (SMILES): CCOc1nc2ccc(OC)cc2n1CCNC(=O)CC
InChIKey: VQPBJJRBTBYILE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells assessed as increase in cAMP production incubated at 37 degreeC by fluorometric method
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 291.35, ALogP 1.97, HBA 5, HBD 1, PSA 65.38, QED 0.85
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(Cl)c3)c(Cl)s2)C[C@@H]1O
InChIKey: XKTWBXUBNVQZSI-KYJSFNMBSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 557.48, ALogP 3.44, HBA 9, HBD 3, PSA 144.5, QED 0.34
Compound (SMILES): COc1ccc(C2=N/C(=C/c3ccc(O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NYAREIXEICMJFJ-KGENOOAVSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 by stopped-flow assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 449.49, ALogP 2.88, HBA 6, HBD 2, PSA 122.29, QED 0.58
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: KMXXQTFGOXONQX-WRCAVZGJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 854.79, ALogP 4.2, HBA 6, HBD 6, PSA 185.51, QED 0.06
Compound (SMILES): Cc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: GKEWVEBUWAKAFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.35, ALogP 5.24, HBA 4, HBD 2, PSA 76.14, QED 0.64
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(F)c1
InChIKey: GTODBMTUYFVLJS-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Allosteric modulator activity at human GPR174 by CRA
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 344.36, ALogP 3.13, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): C[C@H](NC(=O)N1CCC(NC(=O)c2nccs2)CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: DFINWNNMGCBCLX-BGCNNDQISA-N
Target: Proteasome subunit alpha type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25786
Assay: Inhibition of caspase-like activity of human proteasome beta-1c subunit using SUC-LLE-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 4355.5 nM (pChEMBL 5.360000133514404)
Descriptors: MW 699.83, ALogP 2.73, HBA 8, HBD 5, PSA 177.92, QED 0.13