lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCc3c([nH]c4ccccc34)C2c2ccccc2)cc1
InChIKey: WRLVVGVTLMBILM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as reduction in menthol-induced calcium flux incubated for 60 mins by Fluo-4 NW-dye based fluorimetric assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 383.45, ALogP 5.22, HBA 3, HBD 1, PSA 62.17, QED 0.39
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3cccc(CN4CCN(C)CC4)c3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: QGVUAUSZGWKGSS-TUSQITKMSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 490.7, ALogP 4.92, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): Cn1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cn1
InChIKey: YCKNWQUPGSHCLL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 357.78, ALogP 4.35, HBA 6, HBD 2, PSA 81.9, QED 0.57
Compound (SMILES): CCC(CCCC(=O)Nc1ccccc1)CCC(=O)NO
InChIKey: SAZYUSNRLANPTC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa-S3 cell lysates preincubated for 15 mins followed by HDAC-Glo substrate addition measured after 30 to 40 mins by fluorimetric method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 292.38, ALogP 3.11, HBA 3, HBD 3, PSA 78.43, QED 0.48
Compound (SMILES): COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1cccc(F)c1
InChIKey: KXLQZKHNLLVQRZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MCF7 cells assessed as reduction in AKT phosphorylation after 4 hrs by ADP-Glo assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 426.43, ALogP 2.71, HBA 7, HBD 1, PSA 102.66, QED 0.53
Compound (SMILES): COc1cc2c(N3CCN(C(=O)c4ccccc4)CC3)nc(N(C)C)nc2cc1OC1CCCC1
InChIKey: MMJBJONSPGKZHH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.59, ALogP 3.99, HBA 7, HBD 0, PSA 71.03, QED 0.53
Compound (SMILES): Fc1cc(F)c(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)c(F)c1
InChIKey: HUYPSMCWEAVAHQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 438.33, ALogP 4.41, HBA 5, HBD 1, PSA 72.28, QED 0.47
Compound (SMILES): Cc1ccc(Oc2c(C)nn(C(=O)c3ccc(Cl)cc3)c2C)cc1
InChIKey: YOHYRFFFGAVVED-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 340.81, ALogP 4.94, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): CC(=O)n1nc(C)c(Br)c1N
InChIKey: ODPPMYVGATVMNO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 218.05, ALogP 1.2, HBA 4, HBD 1, PSA 60.91, QED 0.71
Compound (SMILES): N=C(N)NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CZHFKSXXQYUGED-QKUYTOGTSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 801.91, ALogP -3.44, HBA 10, HBD 12, PSA 325.84, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: YINWXPKPPWQIKM-STMUWQNTSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 3723.12
Compound (SMILES): Nc1oc2c(-c3ccc(Cl)cc3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: VRCTWACHXBVICH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 388.23, ALogP 6.27, HBA 4, HBD 2, PSA 64.08, QED 0.43
Compound (SMILES): Fc1cccc(F)c1N1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIKey: BLOLLUABDGLNQC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 474.56, ALogP 4.34, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): CCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: YNQRDDLLOZVPMU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 490.58, ALogP 4.07, HBA 5, HBD 1, PSA 74.77, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1N
InChIKey: OKJJUMIJRCVAJH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 379.36, ALogP 4.36, HBA 5, HBD 2, PSA 72.55, QED 0.4
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN1CCOCC1
InChIKey: DQTMBHMDMLGXHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (696 to end residues) using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 553.67, ALogP 4.44, HBA 9, HBD 2, PSA 96.78, QED 0.22
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1SCC(=O)NCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: SVZKFADYBNPPGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as decrease in biotin-dUTP incorporation using DIG-labeled dUTP/biotin-labeled dUTP and dTTP as template and viral nucleotides after 1 hr by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 642.79, ALogP 5.13, HBA 11, HBD 2, PSA 156.5, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)c2nc(NCc3cccc(Cl)c3)c3cc(-c4c(C)noc4C)ccc3n2)cn1
InChIKey: GQZDYUDYJSBNQL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 498.97, ALogP 6.12, HBA 7, HBD 2, PSA 105.83, QED 0.29
Compound (SMILES): O=S1(=O)CCCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: XLBOUDFCXXKSDF-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.42, ALogP 2.47, HBA 4, HBD 1, PSA 62.54, QED 0.76
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1
InChIKey: YGTFMMNUBBGVSN-LBRLCBGXSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at recombinant full length human LRH1 expressed in HeLa cells after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 472.67, ALogP 7.91, HBA 2, HBD 2, PSA 57.53, QED 0.29
Compound (SMILES): Cl.O=C(CCN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: MNZRZRSAVCZVKD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from S1R in guinea pig brain cortex membranes after 120 mins by scintillation counting assay
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 357.5, ALogP 5.37, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: CLGREMZLJSBCJH-SNAWJCMRSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 603.07, ALogP 6.16, HBA 6, HBD 0, PSA 67.67, QED 0.23
Compound (SMILES): Nc1oc2c(-c3cccc(C(F)(F)F)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ASTUQNRHWYYUSO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 421.78, ALogP 6.63, HBA 4, HBD 2, PSA 64.08, QED 0.36
Compound (SMILES): COc1ncc(-c2ccc3ncc(Cl)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: LQTYGHZRBUVRMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1(Thr37/46) peptide as substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 478.86, ALogP 3.5, HBA 7, HBD 1, PSA 102.66, QED 0.47
Compound (SMILES): O=C(O)c1ccc(N2CC3(CCN(Cc4cc(C(F)(F)F)c(Cl)cc4C4CC4)CC3)CC2=O)cc1
InChIKey: ZWSMKWCCXXBHEW-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 506.95, ALogP 5.95, HBA 3, HBD 1, PSA 60.85, QED 0.54
Compound (SMILES): CC[C@H](C)/C=C(C)/C=C/C1=C(Br)C2=CC(=O)C(C)(O)C(=O)C2=CO1
InChIKey: NDKCQEQUEKLKNQ-SJFRSCBQSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX-1 using linoleic acid as substrate preincubated for 120 secs with substrate followed by enzyme addition and measured every 30 secs for 7.5 mins by spectrophotometric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 393.28, ALogP 3.88, HBA 4, HBD 1, PSA 63.6, QED 0.58
Compound (SMILES): Clc1ccc(Nc2cc(Nc3cccc(Cl)n3)ncn2)cc1
InChIKey: AUFNWHLGERWYHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild type human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 332.19, ALogP 4.67, HBA 5, HBD 2, PSA 62.73, QED 0.68
Compound (SMILES): COCCN[C@H]1CC[C@H](Oc2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: FAGIQTPYWXLICC-IYARVYRRSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 481.06, ALogP 4.62, HBA 8, HBD 2, PSA 77.53, QED 0.48
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(OC(F)(F)F)n3)n2)CC1
InChIKey: HSAOXCHGPDCXKT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 508.44, ALogP 5.81, HBA 7, HBD 2, PSA 84.85, QED 0.48
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C=CCC2(C)C
InChIKey: PURTYNPVRFEUEN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human HuH7 cell derived IDO1 expressed in Escherichia coli BL21 codon plus using L-tryptophan as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 292.33, ALogP 4.33, HBA 3, HBD 0, PSA 47.28, QED 0.68
Compound (SMILES): CC1=C(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)C(c2cccc(C#N)c2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: VRIJOXPWVUFWMX-UHFFFAOYSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 deltaE mutant (unknown origin) expressed in HEK293 cells after 16 hrs by resazurin dye-based luciferase reporter gene assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 533.67, ALogP 5.35, HBA 7, HBD 1, PSA 108.73, QED 0.52
Compound (SMILES): Cc1nn(C(=O)C2CC2)c(N)c1-c1ccc(Cl)c(Cl)c1
InChIKey: DQSCANUIKKBERK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.18, ALogP 3.8, HBA 4, HBD 1, PSA 60.91, QED 0.92
Compound (SMILES): Nc1oc2c(-c3ccnc(C(F)(F)F)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: FPNTYHGHPMENNJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 422.77, ALogP 6.03, HBA 5, HBD 2, PSA 76.97, QED 0.39
Compound (SMILES): COc1ccc(CN2CCC(CCNC(=O)/C=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1
InChIKey: RXFASTRSJRIBEQ-JLHYYAGUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 506.73, ALogP 6.43, HBA 4, HBD 2, PSA 61.8, QED 0.41
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1
InChIKey: CPTMWQUEWLELQT-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 489.98, ALogP 5.02, HBA 5, HBD 0, PSA 53.74, QED 0.39
Compound (SMILES): Cn1ccc2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c21
InChIKey: LVEANWTYTQIIGW-HAQNSBGRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 273.38, ALogP 2.25, HBA 5, HBD 1, PSA 45.98, QED 0.93
Compound (SMILES): CC1=C(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: QXRHCJQRPJNXHT-UHFFFAOYSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 deltaE mutant (unknown origin) expressed in HEK293 cells after 16 hrs by resazurin dye-based luciferase reporter gene assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 587.56, ALogP 6.24, HBA 6, HBD 1, PSA 84.94, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(F)cc2OCc2ccccn2)cc1
InChIKey: OCXUTUKLNWYOOI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.34, ALogP 4.48, HBA 3, HBD 0, PSA 31.35, QED 0.7
Compound (SMILES): FC(CCc1ccccc1)CNC1CCc2ccccc2CC1
InChIKey: HGSIMIZDQXIFGR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-ifenprodil from GluN2B receptor (unknown origin) expressed in mouse L (tk-) cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 311.44, ALogP 4.49, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CC(C)c1ccc(CNC(=O)[C@H](C[C@]2(O)C(=O)Nc3ccccc32)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)cc1
InChIKey: JWVFSNZRJFQHSF-IRWACRBRSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 791.95, ALogP 5.36, HBA 8, HBD 6, PSA 184.19, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: DIGJQFAKFJVPSH-GONAQTSYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 4064.54
Compound (SMILES): Cc1ccc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: RRNJNXSPXAEYHV-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by dinitrosalicylic acid color reagent based assay
Measurement: IC50 = 2823 nM (pChEMBL 5.550000190734863)
Descriptors: MW 375.45, ALogP 2.41, HBA 5, HBD 0, PSA 83.76, QED 0.59
Compound (SMILES): COc1cccc(Nc2cc(Nc3cc(OC)ccc3OC)ncn2)c1
InChIKey: QIAHWAXXEKSCCE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild type human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 352.39, ALogP 3.99, HBA 7, HBD 2, PSA 77.53, QED 0.67
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc(C(C)C)c34)CC2)CC1
InChIKey: ARNKXWVHOPUZBD-QAQDUYKDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 400.53, ALogP 2.96, HBA 7, HBD 1, PSA 75, QED 0.85
Compound (SMILES): CNc1nc(NCc2cccc(Cl)c2)c2cc(-c3c(C)noc3C)ccc2n1
InChIKey: OCOCTTCICULAJC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 393.88, ALogP 5.21, HBA 6, HBD 2, PSA 75.87, QED 0.48
Compound (SMILES): Cc1ccc(Cc2cc(O)n(-c3cc(C(=O)O)ccn3)n2)c(F)c1
InChIKey: OUHLSUWZMMWTNI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.31, ALogP 2.71, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)[C@H]1CC[C@H](CSc2nc3ccccc3o2)CC1
InChIKey: GDRHTUCOIKUXHE-MXVIHJGJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human J774A.1 cells assessed as reduction in esterified-cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol by cholesterol E-test analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 450.65, ALogP 7.61, HBA 4, HBD 1, PSA 55.13, QED 0.38
Compound (SMILES): Oc1ccc(-c2n[nH]cc2-c2cccc(Cl)c2)c(O)c1O
InChIKey: AXXBTFJTRNZBTI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) by HTRF assay
Measurement: EC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.72, ALogP 3.51, HBA 4, HBD 4, PSA 89.37, QED 0.55
Compound (SMILES): CCCN(CC(O)Cn1c2ccc(F)cc2c2ccc(F)cc21)S(C)(=O)=O
InChIKey: XCASCDMRCHGEBW-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 396.46, ALogP 3.11, HBA 4, HBD 1, PSA 62.54, QED 0.67
Compound (SMILES): CS(=O)(=O)c1cccc([C@H](CO)NC(=O)c2cc(C(F)(F)F)ccc2Oc2ccccc2)c1
InChIKey: GGGACRIBDKNIBN-FQEVSTJZSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 by patch clamp method
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 479.48, ALogP 4.36, HBA 5, HBD 2, PSA 92.7, QED 0.53
Compound (SMILES): CCc1c(-c2ccc(F)cc2)n(COCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIKey: SGTJSRJGXYCASJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 388.37, ALogP 2.93, HBA 6, HBD 1, PSA 73.46, QED 0.66
Compound (SMILES): O=C(OC1=CS(=O)(=O)Nc2ccc(Oc3ccccc3Br)cc21)c1ccc(F)c(F)c1
InChIKey: ZCQLLKXWSFUGPP-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 508.3, ALogP 5.43, HBA 5, HBD 1, PSA 81.7, QED 0.48
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)C2CC2)CC12CC2
InChIKey: BWPLYMKALPDBAA-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 311.39, ALogP 1.8, HBA 4, HBD 1, PSA 65.12, QED 0.94
Compound (SMILES): CCC1(CC)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21
InChIKey: HOKDQPMWTBQYHL-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 477.56, ALogP 5.13, HBA 7, HBD 2, PSA 78.33, QED 0.51
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C2/C(=O)N(Cc3c(Cl)cccc3Cl)c3ccc(Cl)cc32)SC1=S
InChIKey: YESAJFJEXWEXAO-ZCXUNETKSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 527.84, ALogP 5.24, HBA 5, HBD 1, PSA 77.92, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(-c3cn4c(n3)CCC4)c2)cc1OC
InChIKey: LMHMRAKBMDJZRC-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 377.44, ALogP 3.44, HBA 5, HBD 1, PSA 65.38, QED 0.71
Compound (SMILES): COc1cccc(/C=C2\NC(=O)NC2=O)c1-c1ccc(OC(=O)Nc2ccccc2)cc1
InChIKey: XJDQETIAXOUUKL-RGEXLXHISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 28110 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.43, ALogP 4.15, HBA 5, HBD 3, PSA 105.76, QED 0.42
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2Cl)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1C(F)(F)F
InChIKey: NSTBZGRGMVTWSK-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 593.43, ALogP 7.68, HBA 4, HBD 1, PSA 70.08, QED 0.33
Compound (SMILES): O=C(O)c1ccc(F)s1
InChIKey: XQURBTZGKJENJS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 146.14, ALogP 1.59, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc(COc3ccc(C#CC(=O)O)cc3)c2)cc1
InChIKey: VMYOBUFTBYZKLD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium flux measured for 120 secs by calcium-5 dye based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.46, ALogP 3.77, HBA 4, HBD 1, PSA 80.67, QED 0.65
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1.Cl
InChIKey: FIESYXUDBWMLRP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 502.74, ALogP 4.06, HBA 8, HBD 2, PSA 77.15, QED 0.42
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(N3CCCC3)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)cc21
InChIKey: HEXPMDCXZQDUSZ-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 496.63, ALogP 3.69, HBA 7, HBD 1, PSA 93.41, QED 0.54
Compound (SMILES): CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Br)s3)N2C1=O
InChIKey: VJRFKHSBKSOGIJ-SUMWQHHRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 430.33, ALogP 4.29, HBA 3, HBD 1, PSA 56.41, QED 0.62
Compound (SMILES): Cc1[nH]nc(N)c1-c1ccc2ccccc2c1
InChIKey: OLSXZQGKTNNHGF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.28, ALogP 3.12, HBA 2, HBD 2, PSA 54.7, QED 0.67
Compound (SMILES): Cc1ccccc1N(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O
InChIKey: MIBZZAQEYADKJP-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 1329 nM (pChEMBL 5.880000114440918)
Descriptors: MW 408.52, ALogP 3.93, HBA 4, HBD 1, PSA 62.54, QED 0.53
Compound (SMILES): CCCc1nc2c(C(C)(C)O)cccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1
InChIKey: WFEMAPGJURPJNW-TURZUDJPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma transfected in HEK293BENA cells after 24 hrs by steady glo-luciferase reporter gene assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 536.63, ALogP 5.81, HBA 7, HBD 2, PSA 106.17, QED 0.28
Compound (SMILES): FC1(F)CC2(CC(Nc3nc(Nc4ccnc(C(F)(F)F)c4)nc(-c4cccc(C(F)(F)F)n4)n3)C2)C1
InChIKey: BTPLBROFKCBOEI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 531.41, ALogP 6.1, HBA 7, HBD 2, PSA 88.51, QED 0.38
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOc5ccc(-c6cc(=O)c7cc(F)ccc7o6)cc5)nn4)cc3)cc(=O)c2c1
InChIKey: PILXOFXFXWCCHT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival after 5 days by MTS assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 701.75, ALogP 7.77, HBA 10, HBD 0, PSA 118.82, QED 0.1
Compound (SMILES): CN(C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1ccc(F)cc1
InChIKey: XMFXGQVXZVLHGT-KBPBESRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human PSMA using [3H]NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 441.41, ALogP 1.03, HBA 5, HBD 5, PSA 173.34, QED 0.32
Compound (SMILES): Cc1cc(-c2nc(F)cc3c(Nc4cccc(Cl)c4)c(N)oc23)ccn1
InChIKey: IRXOYWIUBDIJAH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 368.8, ALogP 5.32, HBA 5, HBD 2, PSA 76.97, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)C1CCN(C(=O)c2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: PTCVKOOHAHHDPL-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.04, ALogP 6.52, HBA 5, HBD 0, PSA 63.91, QED 0.29
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1ccc(-c2cc3c(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)ncnc3s2)cc1
InChIKey: TWDYINDEKINRQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human C-terminal His-tagged/N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells using Poly-(Glu, Tyr) as substrate measured after 45 minutes by Kinase-Glo luminescent assay
Measurement: IC50 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 669.13, ALogP 8.02, HBA 8, HBD 3, PSA 100.64, QED 0.15
Compound (SMILES): Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CCCC3)CC1)cn2C
InChIKey: RMNDQPLEKNTPNK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 469.59, ALogP 4.9, HBA 5, HBD 1, PSA 91.02, QED 0.59
Compound (SMILES): Nc1cc(-c2ccc(C(F)(F)F)cc2)c2oc(-c3ccco3)nc2c1
InChIKey: WXWUARCFGHCJPG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.29, ALogP 5.36, HBA 4, HBD 1, PSA 65.19, QED 0.5
Compound (SMILES): Cc1ccc(Cn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)cc1
InChIKey: BHPBVHSFDSZGKN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 384.37, ALogP 4.11, HBA 5, HBD 1, PSA 72.28, QED 0.57
Compound (SMILES): O=S(=O)(c1c[nH]cn1)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
InChIKey: ZHNUPYCEXNWXTF-XBTDCMMSSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells assessed as reduction in [3H]-acetic acid level preincubated for 60 mins followed by [21-3H]17alpha-hydroxyl-Pregnenolone substrate addition measured after 4 hrs by TopCount method
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 633.56, ALogP 3.91, HBA 9, HBD 1, PSA 114.81, QED 0.3
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/c2nc3ccc(F)cc3s2)cc1
InChIKey: DBOZSQADHKXEPM-KPKJPENVSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of human His-tagged MOF preincubated for 10 mins followed by biotin-labeled H4K16 substrate addition measured after 30 mins in presence of acetyl-CoA by alphascreen assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 390.51, ALogP 4.64, HBA 4, HBD 0, PSA 50.27, QED 0.62
Compound (SMILES): CCc1ccc(C(=O)C(Cl)Cl)cc1[N+](=O)[O-]
InChIKey: DCUFBKKCXNUEJJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to recombinant human N-terminal His6/Sumo-tagged PDK1 (29 to 436 residues) expressed in Escherichia coli BL21
Measurement: Kd = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 262.09, ALogP 3.14, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(C)(C2CCCCC2)S1
InChIKey: ILWIWPMPWGULPA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of N-terminal His6-tagged human Eg5 motor domain (1 to 368 residues) expressed in Escherichia coli BL21 (DE3) by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 283.4, ALogP 2.29, HBA 4, HBD 1, PSA 61.77, QED 0.8
Compound (SMILES): O=C1c2cccc(Cl)c2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: IZQJTFHFKAKSCB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454, ALogP 4.75, HBA 5, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): CCOc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)cc(OCC)c1-c1ccc(F)cc1
InChIKey: BLQCUVNVAODGCA-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 546.64, ALogP 6.01, HBA 5, HBD 1, PSA 79.31, QED 0.35
Compound (SMILES): O=C(O)c1csc(-c2cccc3ccccc23)n1
InChIKey: AQRUWPVKXHZCKR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 255.3, ALogP 3.66, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): Cn1nccc1Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O
InChIKey: WSFSFSGQIBFPJD-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 403.46, ALogP 0.31, HBA 8, HBD 1, PSA 107.99, QED 0.66
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc(SC)cc3)cc2)[C@H]1NC(C)=O
InChIKey: RRQFVXBYWMIMOQ-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Budgerigar/Hokkaido/1/1977 H4N6)
UniProt: Q6XV28
Assay: Inhibition of Influenza A virus A/duck/Guangdong/674/2014(H5N6) neuraminidase N6 using fluorogenic MUNANA as substrate preincubated for 10 mins followed by substrate addition measured after 40 to 60 mins by fluorescence-based assay
Measurement: IC50 = 3045 nM (pChEMBL 5.519999980926514)
Descriptors: MW 496.67, ALogP 5.03, HBA 5, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCN(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)C(=O)CCCOCCOCCOCCOCCC(=O)N(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: BKWYJOILMAABRF-OLEHJRTRSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 2592.47
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(/C=N/Nc4ccc(S(N)(=O)=O)cc4)cc3)CC2)c(C)c1
InChIKey: SQXUZKQPTDIYDY-OVVQPSECSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 4105.9 nM (pChEMBL 5.389999866485596)
Descriptors: MW 463.61, ALogP 3.72, HBA 6, HBD 2, PSA 91.03, QED 0.43
Compound (SMILES): O=C(CCCOc1ccc(-n2[se]c3ccccc3c2=O)cc1)NO
InChIKey: GQZPBIPCPKEJAW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic HDAC substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 391.29
Compound (SMILES): C=CCOc1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c1C
InChIKey: GQZHJJADZDDTFU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 519.51, ALogP 5.03, HBA 7, HBD 2, PSA 106.85, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CN)NC(=O)[C@@H](N)CCCCNC(=O)C(N)CCCCN=C(N)N)C(=O)O
InChIKey: NLLOPDQCVPRZCS-SAADTMEZSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of biotinylated VEGF-A165 binding to rat NRP1/FC chimera after 40 mins by ELISA
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 655.81, ALogP -4.36, HBA 10, HBD 12, PSA 349.27, QED 0.03
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: LJHAJNWTPVKHFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 1434 nM (pChEMBL 5.840000152587891)
Descriptors: MW 341.78, ALogP 2.34, HBA 4, HBD 4, PSA 121.52, QED 0.64
Compound (SMILES): Cc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1
InChIKey: SKXLKYYCGCMBHU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 293.33, ALogP 3.16, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): COc1cc(OC)cc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)c1
InChIKey: HZODGRGRVACYLD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 357.31, ALogP 2.85, HBA 7, HBD 0, PSA 65.72, QED 0.72
Compound (SMILES): CN(C/C=C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: LPROHUCXSLIBNO-BJMABRHOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG expressed in CHO cells at -80 mV holding potential measured after 3 minutes by automated whole cell patch clamp Qpatch method
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 389.42, ALogP 5.18, HBA 3, HBD 0, PSA 21.7, QED 0.64
Compound (SMILES): O=C(CCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: BPGYRASDFSWJJG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 447.51, ALogP 4.25, HBA 5, HBD 0, PSA 66.65, QED 0.55