lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/c2nc(Nc3cccc(O)c3)c3ccccc3n2)c1
InChIKey: WKCFYOHIHUZMEB-VAWYXSNFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 384.4, ALogP 5.16, HBA 6, HBD 2, PSA 101.18, QED 0.36
Compound (SMILES): CC(=O)N[C@H]1CCN(c2cc3c(NC(C)c4ccc(-c5ccccc5CN(C)C)s4)nc(C)nc3cn2)C1
InChIKey: PNABHVNKIIQLRR-YSYXNDDBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 20 mins in presence of GDP-Dy647P1 by HTRF assay
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 529.71, ALogP 5.01, HBA 8, HBD 2, PSA 86.28, QED 0.33
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1C[C@@H]1C[C@H]1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: JQBHQHNVJCDNEL-XLJIZYSNSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 62700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 433.56, ALogP 3.36, HBA 5, HBD 3, PSA 96.27, QED 0.53
Compound (SMILES): CCCCCn1/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)sc2ccccc21
InChIKey: JFUGQAZCOFFCAT-ZNTNEXAZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as decrease in CP55940-induced beta-arrestin recruitment pretreated with non-selective cannabinoid receptor agonist CP55940 for 30 mins and measured after 20 mins by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.57, ALogP 5.54, HBA 3, HBD 0, PSA 34.36, QED 0.63
Compound (SMILES): COc1cc2[nH]c(=O)c([C@H](C)Nc3ccc(C#N)n(C)c3=O)cc2cc1Cl
InChIKey: NSSCFMGYDFCYNL-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Cell Based Assays: The cellular potency of Compound 1 in suppressing intracellular 2-HG levels was determined in cell lines expressing five different mutated IDH-1 proteins found in human cancers (R132H, R132C, R132G, R132L, R132S). The human fibrosarcoma cell line HT-1080 harbors a naturally occurring heterozygous IDH-1 R132C mutation. The human colorectal carcinoma cell line HCT 116 is wild type for IDH-1, but heterozygous mutations coding for IDH-1 R132H or R132C were introduced by knock-in into the endogenous IDH-1 gene locus. Finally, the human astrocytoma cell line U-87 MG is also wild type for IDH-1, but expression of five different mutated IDH-1 proteins was achieved by stable transfection.The parental HCT 116 line (colon) line does not produce high levels of 2-HG, but the variants used herein (X-MAN HCT-116 lines obtained from Horizon Discovery Ltd.) are engineered to knock-in a heterozygous mutation of either IDH-1 R132H or IDH-1 R132C. This recapitulates the cellular context in mIDH-1 cancer cells where there are both wild type and mutant IDH-1 subunits that together form a heterodimer that is responsible for the production of elevated levels of 2-HG. These modified lines can be used as models of IDH-1 mutant disease.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 384.82, ALogP 2.93, HBA 6, HBD 2, PSA 99.91, QED 0.72
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3ncnc4ccc(-c5cnc6ccccc6c5)cc34)c2)CC1
InChIKey: AOCLEMAZPXBCKF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in rat-1 fibroblasts assessed as reduction in Akt phosphorylation at Ser 473 after 1 hr by alphascreen assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 459.55, ALogP 4.9, HBA 5, HBD 0, PSA 62.22, QED 0.38
Compound (SMILES): S=C1Sc2ccc(I)cc2C2=NCCCN12
InChIKey: BZAVJMMRSZOANQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.25, ALogP 3.13, HBA 3, HBD 0, PSA 15.6, QED 0.52
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Sc1ccccc1
InChIKey: JICSIQIOJHYBBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 443.39, ALogP 3.78, HBA 4, HBD 2, PSA 89.26, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(CCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: UFNWIIALSMNORN-AWEZNQCLSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measured at every 15 seconds over 20 min by spectrophotometric analysis
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 442.43, ALogP 0.54, HBA 7, HBD 7, PSA 203.29, QED 0.23
Compound (SMILES): Cc1ncc(-c2ccc(C(C(=O)NO)c3ccccc3F)cc2)cn1
InChIKey: SFXMVIQZYOMYOF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full length C-terminal His-tagged HDAC8 expressed in baculovirus infected Sf9 insect cells using Boc-Lys-TFA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 337.35, ALogP 3.23, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): Cc1cccc2c1NC(=O)NS2(=O)=O
InChIKey: RISXVHCQQZRPFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 212.23, ALogP 0.82, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CCc1cccc(NC(=O)CN2CCC(c3ccccn3)CC2)c1
InChIKey: OKFIQGYGZIGIDI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as suppression of dopamine-induced inhibition of forskolin-stimulated cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 1908 nM (pChEMBL 5.71999979019165)
Descriptors: MW 323.44, ALogP 3.46, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): Cc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCN(C(C)C)CC3)cc2)cc1.Cl.Cl
InChIKey: HWJDNXFXDKKPPO-USQWWDFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG after 4 hrs by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.66, ALogP 6.26, HBA 3, HBD 1, PSA 26.71, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1
InChIKey: JYNGEJUBPGKEKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase-14 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 344.44, ALogP 2.35, HBA 3, HBD 1, PSA 80.47, QED 0.93
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C1CCOCC1
InChIKey: KQRMNOWVIMROLH-JGGYCKORSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A L31M mutant in patient derived HCV genotype 2a MD2b-1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 870.96, ALogP 6.49, HBA 11, HBD 4, PSA 202.33, QED 0.12
Compound (SMILES): C=CCCn1cc(-c2cc(F)c(F)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: ICIIHYCMSRJMHI-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant His-tagged CECR2 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 413.42, ALogP 3.32, HBA 4, HBD 1, PSA 67.33, QED 0.65
Compound (SMILES): CCn1cc(-c2ccc3c(c2)C(Nc2ccc(Cl)cc2)CCc2nnc(C)n2-3)cn1
InChIKey: ZSBDKRBBDNFMHY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human recombinant BRD2 BD2 (349 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.93, ALogP 5.21, HBA 6, HBD 1, PSA 60.56, QED 0.49
Compound (SMILES): COc1cc(/C=C2\Cc3ccc(OC(C)C)cc3C2=O)ccc1O
InChIKey: OJMQQBBFGXKAER-OVCLIPMQSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 324.38, ALogP 4.01, HBA 4, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): CC(C)COc1nc(NC(=O)C(=O)O)c(C(=O)Nc2ccc3ccccc3c2)s1
InChIKey: KAVUALQGCXGULB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate incubated for 10 mins followed by substrate addition and measured for 90 sec by spectrophotometry
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 413.46, ALogP 3.61, HBA 6, HBD 3, PSA 117.62, QED 0.53
Compound (SMILES): Cc1c(Cc2ccc(-c3cscn3)cc2)cc(C(=O)N[C@H]2CCCC[C@@H]2O)c(=O)n1C
InChIKey: AZGQHVVMXCXTSI-UNMCSNQZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor stably expressed in CHO cells assessed as increase in Ach-induced intracellular calcium level preincubated for 10 mins followed by addition of Ach at EC20 concentration by Fluo-8AM dye based FLIPR TETRA method
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 437.57, ALogP 3.44, HBA 6, HBD 2, PSA 84.22, QED 0.64
Compound (SMILES): CCn1nc(C(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)n2)cs1
InChIKey: JQHKVLWRONPORK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 423.55, ALogP 4.79, HBA 9, HBD 1, PSA 82.68, QED 0.46
Compound (SMILES): CC(C)NC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIKey: MYEUJOBFYOFELD-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by glutamate oxidase/horseradish peroxidase-coupled Amplex UltraRED reagent based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.5, ALogP 3.31, HBA 8, HBD 2, PSA 123.92, QED 0.38
Compound (SMILES): O=c1cc(CO)oc(C(Nc2cccc(F)c2)c2ccccc2)c1O
InChIKey: ZCCQOQXABVTUEK-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 341.34, ALogP 3.18, HBA 5, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@@H]1N(CC3)C(=O)c2c(OC)cccc2N1C
InChIKey: WNMIZGXEPWFQCU-FQEVSTJZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 (535-860 residues) expressed in Escherichia coli BL21 incubated for 15 mins using [3H]-cGMP as substrate by liquid scintillation counting method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 363.42, ALogP 3.33, HBA 4, HBD 1, PSA 57.8, QED 0.76
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccccc1S)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIKey: RFCMYVDDZHDRFF-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 541.7, ALogP 6.05, HBA 6, HBD 4, PSA 99.77, QED 0.13
Compound (SMILES): CC1(N2CCC(c3cc4c(cnn4-c4cnn(C5CC5)c4)cc3C#N)CC2)COC1
InChIKey: DQPSJOUIIJWLOZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by TR-FRET based Lanthascreen assay
Measurement: IC50 < 0.625 nM (pChEMBL 9.204000473022461)
Descriptors: MW 402.5, ALogP 3.4, HBA 7, HBD 0, PSA 71.9, QED 0.67
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: IHGCHNRVWZVNHJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged recombinant human GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 612.67, ALogP 2.49, HBA 9, HBD 3, PSA 159.69, QED 0.2
Compound (SMILES): Cn1c(=O)sc2cc(C(=O)CCN3CCC(c4ccccc4)CC3)ccc21
InChIKey: PELFIHBSIDDGNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 380.51, ALogP 4.05, HBA 5, HBD 0, PSA 42.31, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc(OCc5cccc(OC)c5)ccc34)CC2)cc1
InChIKey: FZBMBJPSKBSPND-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 486.57, ALogP 4.71, HBA 7, HBD 0, PSA 64.38, QED 0.33
Compound (SMILES): O=C(CCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
InChIKey: JILXMUXRWOPNIM-GZTJUZNOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 388.22, ALogP 1.32, HBA 6, HBD 5, PSA 131.25, QED 0.15
Compound (SMILES): Cc1nnc(N2CC3CCC(C2)C3Nc2nc3n(n2)CCCN3c2cccc(Cl)c2)o1
InChIKey: GPJQZPLKOWGOSM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 440.94, ALogP 3.49, HBA 9, HBD 1, PSA 88.14, QED 0.66
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccc2)c2ccc(Br)cc2)c1O
InChIKey: JWVPJPXXYXUXCV-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.24, ALogP 3.8, HBA 5, HBD 3, PSA 82.7, QED 0.6
Compound (SMILES): N#Cc1ncc(N2C(=O)C3(COC3)N(c3ccc4c(c3)COC4=O)C2=S)cc1C(F)(F)F
InChIKey: VPCILHIXOUHUDX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 26735 nM (pChEMBL 4.570000171661377)
Descriptors: MW 460.39, ALogP 2.55, HBA 7, HBD 0, PSA 95.76, QED 0.5
Compound (SMILES): c1cncc(COc2ccc3nc(NC4CCCCC4)sc3c2)c1
InChIKey: CRDBSKIKQFDJCG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 339.46, ALogP 5.01, HBA 5, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): CN(C)Cc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cc(F)cc(N7CCOCC7)c6)cncc5[nH]4)c3c2)c1
InChIKey: ZAIUJZNMOHHZLE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 549.61, ALogP 4.66, HBA 8, HBD 2, PSA 111.74, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C)C(=O)O
InChIKey: DTXGMUGHXAGIJV-AJXWOIMWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [Glp65, Nle75, Tyr77][125I]-apelin13 from human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting based radioligand binding assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1650.14
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC)c(C3=CCNCC3)c2)n1
InChIKey: GYHXFXDRASSGTN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition G9a (unknown origin)
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 325.42, ALogP 2.96, HBA 6, HBD 3, PSA 71.1, QED 0.78
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C#CC2CC2)cc1O
InChIKey: AEYLHGBTQFPILZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 260.25, ALogP 0.36, HBA 4, HBD 3, PSA 99.52, QED 0.68
Compound (SMILES): COc1cc(Nc2cc(C)nc(-c3ccccc3)n2)ccc1Br
InChIKey: WQHLBAQOVRSHMA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 sec for 120 mins by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 370.25, ALogP 4.97, HBA 4, HBD 1, PSA 47.04, QED 0.7
Compound (SMILES): C=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C)c3)ncc2Cl)c1
InChIKey: WXSKYCJZVRQQPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) in presence of ATP preincubated 5 mins measured for 30 mins by detection reagent based HTRF analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 540.46, ALogP 5.29, HBA 7, HBD 3, PSA 102.49, QED 0.35
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: XXRTZIOFANBIAW-CZTRVSNZSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins in presence of 10% FBS by PathHunter assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 4244.97
Compound (SMILES): CC(C)(C)Cc1ccc(C2CN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)C2)cc1
InChIKey: ZFDNXJLGRMTSAH-MOPGFXCFSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) using 2-AG as substrate incubated for 15 mins followed by substrate addition and measured after 30 mins by mass spectrophotometry
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 385.51, ALogP 2.38, HBA 3, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OC4CCC4)CC3)nc12
InChIKey: QVCGRTLNDZNYHE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.44, ALogP 3.2, HBA 8, HBD 0, PSA 92.02, QED 0.59
Compound (SMILES): COc1ncc(-c2ccc3ncnc(Nc4cnn(CCO)c4)c3c2)cc1NS(C)(=O)=O
InChIKey: ZKGILJLWMHOERD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins followed by substrate addition and measured after 1 hr by mobility shift assay
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 455.5, ALogP 2, HBA 10, HBD 3, PSA 144.15, QED 0.36
Compound (SMILES): O=C(Nc1ccc(CCNc2n[nH]c(=O)c3ccccc23)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SQVIOJXDFXKGSM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AuroraB (unknown origin) by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 486.88, ALogP 5.5, HBA 4, HBD 3, PSA 86.88, QED 0.34
Compound (SMILES): CCCCN(c1nc2c(NS(C)(=O)=O)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: BMDOZAYYAGUVGH-GOSISDBHSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 531.64, ALogP 5.41, HBA 8, HBD 2, PSA 129.9, QED 0.24
Compound (SMILES): NS(=O)(=O)N1CCC[C@@H](CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: XJKNBQWZESIJKO-VIFPVBQESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293T cells assessed as reduction in N-formylkynurenine production incubated for 12 hrs by microplate reader analysis
Measurement: IC50 = 68.59 nM (pChEMBL 7.159999847412109)
Descriptors: MW 492.33, ALogP 1.55, HBA 8, HBD 4, PSA 158.97, QED 0.2
Compound (SMILES): COC1CN(C(=O)CCN2CCCc3ccccc32)C1
InChIKey: CGOUBIILQTVZLS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.36, ALogP 1.69, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): COC(=O)CC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]1O
InChIKey: CSMGXLXKODSADF-YZGNSWEDSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to N-terminal domain of human galectin-8 (8-154 residues) by ITC assay
Measurement: Kd = 24850 nM (pChEMBL 4.610000133514404)
Descriptors: MW 294.26, ALogP -2.45, HBA 9, HBD 3, PSA 131.75, QED 0.37
Compound (SMILES): N[C@@H]1CCCN(c2cc(Nc3ccccc3[N+](=O)[O-])n3nccc3n2)C1
InChIKey: UIQWKYCWZIOIOT-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells using AP-AFC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 353.39, ALogP 2.31, HBA 8, HBD 2, PSA 114.62, QED 0.55
Compound (SMILES): Cc1ccc(C(C(=O)NC(C)(C)C)N(C)CCOC(=O)/C=C/C(=O)c2ccc(F)cc2)cc1
InChIKey: JPLCIQRNFUEDHY-CCEZHUSRSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetry
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 454.54, ALogP 4, HBA 5, HBD 1, PSA 75.71, QED 0.35
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(O)n3)oc12
InChIKey: DTNCOBKQVBTFRR-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 379.37, ALogP 3.74, HBA 7, HBD 1, PSA 91.02, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C)C1=O
InChIKey: FCLJOJCWQWXZBU-YEJMJCSASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu opioid receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 1394.69
Compound (SMILES): COc1ccc(CC(=O)NCCCn2c(=O)c3cc(F)ccc3n3c(=S)[nH]nc23)cc1
InChIKey: LOVNVBBMCJEQCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 441.49, ALogP 2.6, HBA 7, HBD 2, PSA 93.42, QED 0.34
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)CC1
InChIKey: NGSPJHSAVUXBGJ-UKILVPOCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat # G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined.
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 576.53, ALogP 6.26, HBA 2, HBD 0, PSA 40.62, QED 0.4
Compound (SMILES): C[C@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@]2(CC1)COc1nc(C(F)(F)F)ccc12
InChIKey: LXKKEVQABCTGTA-RXSFTSLZSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 438.88, ALogP 5.85, HBA 3, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(O)(CCF)CC3)nc12
InChIKey: SARLGQILBNHBNH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from recombinant human A2A receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 438.53, ALogP 2.86, HBA 7, HBD 2, PSA 87.16, QED 0.75
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(Br)cc1)c1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: XIQKAWAEICSWFY-IRWWKPKRSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 490.49, ALogP 7.17, HBA 2, HBD 1, PSA 23.47, QED 0.34
Compound (SMILES): Nc1nc2ccc(C(F)(F)F)cn2c1-c1ccc(O)cc1
InChIKey: SMPHIZIMCUNGCX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using di-ubiquitin as substrate by fluorescence based assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 293.25, ALogP 3.31, HBA 4, HBD 2, PSA 63.55, QED 0.72
Compound (SMILES): Cn1ncc2c(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cccc21
InChIKey: ZKPABWDXOCYJNO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 395.89, ALogP 3.4, HBA 5, HBD 1, PSA 63.05, QED 0.72
Compound (SMILES): O=C(O)CC1(C(=O)NCc2ncc(-c3ccccc3)s2)Cc2ccccc2C1
InChIKey: MSCGDSDJBCATAE-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 392.48, ALogP 3.69, HBA 4, HBD 2, PSA 79.29, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cccc(-c2snc3cc(-c4ccc(N)c(OC)c4)cnc23)c1
InChIKey: QRVZWKNLMUQZMQ-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.48, ALogP 4.74, HBA 6, HBD 2, PSA 90.13, QED 0.37
Compound (SMILES): COc1ccc(-c2cccc3c2oc(=O)n3CC(=O)O)cc1
InChIKey: IFMYHAJFQAMANR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 299.28, ALogP 2.35, HBA 5, HBD 1, PSA 81.67, QED 0.8
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc3c2CCN3Cc2cccc(-c3ccccc3)c2)c(C)c1
InChIKey: AOCKTWCBFUPKDZ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.69, ALogP 6.12, HBA 4, HBD 1, PSA 77.92, QED 0.29
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCc3ccncc3)cc2)cnn1-c1ccccc1
InChIKey: SYJAXZVNUTWQPV-PMERELPUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 593.73, ALogP 4.55, HBA 7, HBD 4, PSA 144.03, QED 0.19
Compound (SMILES): NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5ccc(N)nc5)nc(N5CCOCC5)n4)CC3)oc12
InChIKey: XDVDXJJYSVRAJX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 529.56, ALogP 1.16, HBA 11, HBD 2, PSA 169.83, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(-c3ccc(O)cc3N)nn2)cc1
InChIKey: ZKVIWDQHNGWACL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90-alpha (unknown origin) expressed in Escherichia coli BL21 assessed as reduction in ATPase activity in presence of PEP, NADH and ATP by pyruvate kinase/lactic dehydrogenase based coupled enzyme assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 322.41, ALogP 3.58, HBA 5, HBD 2, PSA 76.96, QED 0.72
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CN1Cc2cnn(C)c2Nc2ccccc21
InChIKey: VFASXXVLGLIHQQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from TSPO A147T mutant (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 226.9 nM (pChEMBL 6.639999866485596)
Descriptors: MW 375.48, ALogP 3.53, HBA 5, HBD 1, PSA 53.4, QED 0.74
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)C(=O)O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIKey: LTAPSDDUMODIRU-WIDSHULWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 467.44, ALogP 3.21, HBA 7, HBD 3, PSA 122.79, QED 0.33
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)[C@H](C3CCCCC3)N2)c1O
InChIKey: JJJRSKYLYIDEHO-AWEZNQCLSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity in CXCR2 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.93, ALogP 3.07, HBA 6, HBD 3, PSA 107.86, QED 0.65
Compound (SMILES): C=CC(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIKey: HCWYTVLYULMQKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) expressed in baculovirus system using fluorescein labeled PDGFR-tide substrate peptide preincubated for 60 mins followed by ATP addition and measured after 60 mins by IMAP assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 410.43, ALogP 4.8, HBA 5, HBD 2, PSA 93.21, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc3oc(C(=O)c4cc5cc(O)ccc5[nH]4)cc3c2)no1
InChIKey: RADJMCVKNQBZOY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 458.47, ALogP 5.78, HBA 6, HBD 4, PSA 133.39, QED 0.25
Compound (SMILES): Nc1cc(-c2ccco2)nn1-c1ccc(F)cc1
InChIKey: RGUDCFNKNHZUIY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of recombinant ovine COX1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 243.24, ALogP 2.85, HBA 4, HBD 1, PSA 56.98, QED 0.75
Compound (SMILES): C[C@@H]1Cc2c(c(F)cc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIKey: BKVJTTDWHITPNL-QKFKETGDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labelled fluormone ES2 from human recombinant GST tagged ER alpha LBD ( 282 to 595 residues) expressed in baculovirus infected insect cells incubate for 20 mins measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 494.51, ALogP 4.45, HBA 5, HBD 2, PSA 60.08, QED 0.48
Compound (SMILES): CCCSc1nc2c(nnn2CCNC(=S)NCc2ccccc2)c(=O)[nH]1
InChIKey: IOALPCGJLWPBGN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21 (DE) cells using H3K4me2 substrate incubated for 30 mins by amplex red assay
Measurement: IC50 = 18910 nM (pChEMBL 4.71999979019165)
Descriptors: MW 403.54, ALogP 1.68, HBA 7, HBD 3, PSA 100.52, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccn3ncnc3c2)[nH]1
InChIKey: MBOHSZYVCDRFBU-YADHBBJMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 491.64, ALogP 3.94, HBA 7, HBD 2, PSA 108.28, QED 0.39
Compound (SMILES): CC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIKey: GSQOTVHUYJQPDR-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in PMA-stimulated human Jurkat T cells assessed as reduction in IL2 level pretreated for 30 mins followed by PMA-stimulation measured after 5.5 hr by human IL-2 promoter driven bioluminescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.28, ALogP 3.78, HBA 8, HBD 2, PSA 114.92, QED 0.51
Compound (SMILES): CCS(=O)(=O)N1CCN(Cc2ccc(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)cc2)CC1
InChIKey: QMCZYFZRSVQLTR-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 532.67, ALogP 4.63, HBA 8, HBD 1, PSA 111.45, QED 0.4
Compound (SMILES): O=C(c1ccnc(Cl)c1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: RECLWZNGZSLNEU-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 460.79, ALogP 5.59, HBA 3, HBD 0, PSA 36.44, QED 0.48
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCCCC2
InChIKey: RJBHTARGFMGGBA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 449.58, ALogP 4.94, HBA 9, HBD 1, PSA 82.68, QED 0.42
Compound (SMILES): N#Cc1cnc(Nc2cc(NCC3CCNCC3)c(CCCO)cn2)cn1
InChIKey: ARCKEDFLGKMUNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 367.46, ALogP 1.82, HBA 8, HBD 4, PSA 118.78, QED 0.56
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2Cc1cccc(C2=CCOCC2)n1
InChIKey: MFFVTRPKTJJSSG-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A1 (480 to 820 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cAMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 342.79, ALogP 2.31, HBA 7, HBD 1, PSA 91.74, QED 0.73
Compound (SMILES): CN1CC=CC[C@H]1c1cccnc1
InChIKey: ATWWUVUOWMJMTM-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human brain alpha4beta2 nAChR expressed in CHO cells by patch clamp electrophysiological assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 174.25, ALogP 2.01, HBA 2, HBD 0, PSA 16.13, QED 0.61
Compound (SMILES): CN1CC[C@@H](NC(=O)c2cc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)cs2)C1
InChIKey: PSPGYOROKVJHTA-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 444.95, ALogP 3.67, HBA 6, HBD 3, PSA 91.29, QED 0.56
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc(-n2cncn2)cc1
InChIKey: XQCAGGXBTUHLPN-AATRIKPKSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 216.2, ALogP 1.51, HBA 5, HBD 0, PSA 73.85, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[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](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: SXYSVNHCLIHQPX-NEQZCLALSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 4254.73
Compound (SMILES): Cc1cc2c(-c3ccccc3)cnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: FTLZVHRUUXSLSQ-DHIUTWEWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 459.59, ALogP 3.74, HBA 5, HBD 4, PSA 98.91, QED 0.47
Compound (SMILES): CC(C)n1cc(-c2nc(Nc3ccc4c(c3)CCN(CCCCO)C4)ncc2F)cn1
InChIKey: FCRMQJJKNWTHLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 424.52, ALogP 3.93, HBA 7, HBD 2, PSA 79.1, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cncc2[nH]nnc12
InChIKey: QKJLOYUZGXVPPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 383.8, ALogP 2.67, HBA 7, HBD 2, PSA 110.61, QED 0.56
Compound (SMILES): COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3-c3ccccc3)c3ncnc(N)c23)cc1F
InChIKey: NHPJVFROISKUBZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 525.52, ALogP 4.67, HBA 9, HBD 1, PSA 113.74, QED 0.35