lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(NC(=O)c2ccc(C3CC3)cc2)cc(F)cc1-c1cc(N)ncn1
InChIKey: FMXUPVASVZJCKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 362.41, ALogP 4.3, HBA 4, HBD 2, PSA 80.9, QED 0.72
Compound (SMILES): COc1c([C@H](C)Nc2ncnc3[nH]cnc23)cc(Cl)c(C)c1-c1cncc(S(C)(=O)=O)c1
InChIKey: MRVUSKQUDBSIOO-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bisphosphate as substrate incubated for 120 mins by [gamma-33P]ATP based SPA assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 472.96, ALogP 3.96, HBA 8, HBD 2, PSA 122.75, QED 0.43
Compound (SMILES): CC(COc1ccccc1)COc1ccn(-c2ccc(F)cc2)c(=O)c1
InChIKey: AWLSYGBVBZUGBY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3R expressed in HEK cells harboring GIRK assessed as reduction in glutamate-induced thallium flux
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 353.39, ALogP 4.07, HBA 4, HBD 0, PSA 40.46, QED 0.64
Compound (SMILES): CCOC(=O)c1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: NKBCCNZDWTXALB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 300.32, ALogP 2, HBA 5, HBD 2, PSA 96.97, QED 0.82
Compound (SMILES): N#Cc1cnc2ccc(NC(=O)CC3CCSS3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: FCVXPCQHDKWFDB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of probe binding to EGFR L858R mutant (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 565.1, ALogP 7.7, HBA 7, HBD 2, PSA 87.04, QED 0.21
Compound (SMILES): COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)nc(N2CCNCC2)n1
InChIKey: QJIMSJUUARCROQ-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of 0.05 nM DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosome as substrate and [3H]SAM as co-factor preincubated for 30 mins followed by substrate and cofactor addition and measured after 180 mins by scintillation proximity assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 661.09, ALogP 4.01, HBA 13, HBD 3, PSA 152.72, QED 0.24
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCNCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1
InChIKey: KCBAMQOKOLXLOX-VSTLBBQHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of recombinant full length human His-tagged MEK1 expressed in baculovirus expression system using ERK K52R dead variant as substrate preincubated for 20 mins followed by incubation with 33P-ATP addition for 2 hrs by hotspot kinase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1076.08
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: XDGFOYZEECLHHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal GST-tagged VEGFR2 (805 to 1356 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 45 mins by kinase-Glo luminescent assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 465.37, ALogP 6.71, HBA 5, HBD 1, PSA 59.81, QED 0.32
Compound (SMILES): O=C(CCCCCCc1ccc(Cl)cc1)N1CCCC1
InChIKey: JITJGBKTFWIPMO-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 293.84, ALogP 4.46, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(OC(F)(F)F)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: FRQJHTNHWJYUMJ-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 679.64, ALogP 5.45, HBA 8, HBD 1, PSA 85.73, QED 0.24
Compound (SMILES): CN(Cc1ccccc1)c1nc(-c2ccccn2)ncc1Cc1ccccc1F
InChIKey: NYJCBQAOLQXNGV-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.46, ALogP 4.9, HBA 4, HBD 0, PSA 41.91, QED 0.47
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1ccccc1C(=O)O
InChIKey: YAYQPACFPAHFBP-ZHACJKMWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 297.31, ALogP 3.05, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: YZOKSFUQOCCZNE-CYMXXNOWSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1641.9
Compound (SMILES): CCOc1ccccc1CN1CCc2cc(NC(=O)[C@H]3c4ccc(OC)nc4CCN3C(=O)CCCC(=O)O)ccc21
InChIKey: JBMPOTPSNDYUGB-WJOKGBTCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-5-((2Z)-2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)-methylene)-2H-pyrrol-5-yl)-N-(2-((3,5-difluoro-4-(trimethylsilyl)-phenyl)amino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-pentanamide from human His-tagged RORgammaT after 120 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 572.66, ALogP 4.37, HBA 7, HBD 2, PSA 121.3, QED 0.35
Compound (SMILES): C[C@H](CC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SWMSOIZTIBYYLK-OZECAXSSSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.61, ALogP 5.72, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): COc1cccnc1C1CCN(C2CCCN(c3cccnc3)CC2)CC1
InChIKey: WAOZEZNGGRPDPU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulatory activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as as increase in acteylcholine-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol/acetylcholine by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.51, ALogP 3.72, HBA 5, HBD 0, PSA 41.49, QED 0.82
Compound (SMILES): CSc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIKey: GRGPJQNPMMSNNY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 395.53, ALogP 3.73, HBA 4, HBD 1, PSA 48.57, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cc2cccc(Br)c2)=N/OCc2ccccc2)cc1
InChIKey: TWQRCDNCCXDBSL-YYADALCUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.39, ALogP 3.85, HBA 5, HBD 2, PSA 110.85, QED 0.36
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIKey: CGCLRQPHSWEMKW-OQFUHSCSSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 685.96, ALogP 4.72, HBA 8, HBD 4, PSA 160.35, QED 0.21
Compound (SMILES): O=S(=O)(N/N=C(\c1ccccc1)c1ccc(O)cc1)c1ccccc1Cl
InChIKey: YLJOCKNXILGVCG-XUTLUUPISA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03284
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 16910 nM (pChEMBL 4.769999980926514)
Descriptors: MW 386.86, ALogP 3.78, HBA 4, HBD 2, PSA 78.76, QED 0.52
Compound (SMILES): Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3C[C@H](F)CN3)c2)c1
InChIKey: PNHNZORGNQGMRR-ZWKOTPCHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 345.44, ALogP 3.53, HBA 3, HBD 2, PSA 50.94, QED 0.84
Compound (SMILES): C#CCN1CCC(/C=C/c2cccc(C(F)(F)F)c2)CC1
InChIKey: QIGDQLRDVTZNIB-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 549.7 nM (pChEMBL 6.260000228881836)
Descriptors: MW 293.33, ALogP 4.06, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)-c2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc2-3)[nH]1)c1ccccc1
InChIKey: WBHAAZURNDOMDJ-ATUXXYJQSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.2483 nM (pChEMBL 9.609999656677246)
Descriptors: MW 744.94, ALogP 8.05, HBA 6, HBD 2, PSA 104.46, QED 0.15
Compound (SMILES): N#CN1CCC(=CC(=O)Nc2cnc3ccccc3c2)C1
InChIKey: CKSSCSXMCXCDJL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 278.32, ALogP 2.29, HBA 4, HBD 1, PSA 69.02, QED 0.68
Compound (SMILES): Cc1cnccc1-c1nc(NC(C)(C)C(F)(F)F)c2ccncc2n1
InChIKey: IZORICHGIWYAHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 347.34, ALogP 4.15, HBA 5, HBD 1, PSA 63.59, QED 0.77
Compound (SMILES): COc1ccc2nc(NC(=O)Cc3ccc(-c4cccnc4)cc3)sc2c1
InChIKey: FMUXSVBYRQPXCU-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of PORCN in mouse Leydig cells overexpressing Wnt3A co-cultured with TM3 cells transfected with Wnt-luciferase gene after 24 hrs by luminescence assay
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 375.45, ALogP 4.55, HBA 5, HBD 1, PSA 64.11, QED 0.56
Compound (SMILES): O=C(CCCCCNC(=O)c1cc(=O)c(O)cn1O)NCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIKey: ZUFOMMQJIVWSPK-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 580.62, ALogP 1.63, HBA 10, HBD 6, PSA 195.51, QED 0.11
Compound (SMILES): CSc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c1
InChIKey: HLJJEZDIXSECHB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.61, ALogP 4.51, HBA 9, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: ZQIPKDHJZLAPPU-HYWNJBEUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2675.08
Compound (SMILES): CC1=C(C(=O)Nc2cccc(C)c2C)C(CC(C)C)C2=C(CCCC2=O)N1
InChIKey: JRBWUSWNLUBLLA-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cell membrane assessed as stimulation of [35S]-GTPgammaS binding measured after 1 hr in presence of GDP by liquid scintillation spectrometry
Measurement: EC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 366.51, ALogP 4.79, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): N#Cc1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1
InChIKey: TUXUFVPCUVQKJJ-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 454.66, ALogP 4.94, HBA 4, HBD 1, PSA 42.3, QED 0.7
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4nc5ccccc5s4)CC3)n[nH]c2N1
InChIKey: HZOYRKHBRKHQSX-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.45, ALogP 3.5, HBA 6, HBD 3, PSA 94.14, QED 0.57
Compound (SMILES): O=C(O)c1cccc(N2CCN(C(=O)COc3ccccc3C(F)(F)F)CC2)c1
InChIKey: QQKYCCKVWANGPR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 408.38, ALogP 3.13, HBA 4, HBD 1, PSA 70.08, QED 0.82
Compound (SMILES): NC(=O)c1ccc(-c2ccc(N)nc2)cc1
InChIKey: HQXUKTHNCBKOIQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 213.24, ALogP 1.43, HBA 3, HBD 2, PSA 82, QED 0.79
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N2C(=O)CC[C@H]2C(=O)O)cc1
InChIKey: XDBBSWVUWZTYND-QRWLVFNGSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.48, ALogP 3.16, HBA 5, HBD 2, PSA 104.53, QED 0.62
Compound (SMILES): Cc1c(CC(C)C)nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(C(=O)O)C2)c1Cl
InChIKey: RNPZPMWEPYZAJN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human full-length eGFP-tagged RORgammat expressed in human HUT78 T-cells assessed as inhibition of PMA/CD3 monoclonal antibody stimulated IL-17 secretion after 48 hrs by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 482.8, ALogP 6.12, HBA 5, HBD 1, PSA 71.5, QED 0.46
Compound (SMILES): COc1ccc(C(=O)N2CCC(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1
InChIKey: QUDKNRIQFXQZKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 407.47, ALogP 3.68, HBA 6, HBD 0, PSA 73.78, QED 0.64
Compound (SMILES): COc1ccc([C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)CCSC[C@@H](C(=O)N[C@@H](Cc3ccc(OCCN)cc3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC2=O)cc1
InChIKey: IFWOTSRKNUFYGP-ACFFMQSLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1611.8
Compound (SMILES): CCN(CC)c1ccc(C=O)c(OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: JPKHFBMAVTZROH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.53, ALogP 4.09, HBA 9, HBD 0, PSA 99.69, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccc4c(c3)OCCO4)cc21.O=C(O)C(F)(F)F
InChIKey: YKMZBPXSBYUTBW-ZFGDHOEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 487.6, ALogP 3.91, HBA 6, HBD 4, PSA 105.84, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: GWPGODOTRPNUGA-ZPYWOGFXSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2689.11
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3C[C@@H]4OCCO[C@H]4C3)n2)cn1
InChIKey: YBSONZDEWIPQTP-HOTGVXAUSA-N
Target: PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WYR1
Assay: Inhibition of PI3K p110gamma/p101 (unknown origin) using PIP2/ATP as substrate after 1 hr by kinase glo luminescent assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.44, ALogP 1.58, HBA 9, HBD 1, PSA 98.86, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccncc2)cc1
InChIKey: JKVPBDPVHVUNQG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 11880 nM (pChEMBL 4.920000076293945)
Descriptors: MW 549.03, ALogP 5.11, HBA 5, HBD 3, PSA 124.62, QED 0.24
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3ccccc3OCC#C)nc(C)n2)cc1
InChIKey: OMKDQVYNIROINA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in production of H202 using p-tyramine as substrate incubated for 30 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 23190 nM (pChEMBL 4.630000114440918)
Descriptors: MW 354.41, ALogP 4.14, HBA 4, HBD 0, PSA 44.24, QED 0.62
Compound (SMILES): COC(=O)CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIKey: NWICMXBOJMLOIB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 422.53, ALogP 3.06, HBA 5, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1-c1ccc2cn[nH]c2c1
InChIKey: WOCHNCYTJQKRRX-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.41, ALogP 5.49, HBA 2, HBD 2, PSA 57.78, QED 0.47
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(NCCO)c3)cc2)c1
InChIKey: QKXWMPBLWWYVHA-MRXNPFEDSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.47, ALogP 3.65, HBA 5, HBD 3, PSA 83.48, QED 0.55
Compound (SMILES): C[C@]1(C(=O)O)CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: RNUYUEWIROQCAN-ZKPUSUNFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 667.62, ALogP 6.61, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCCC3CCCCC32)C(=O)[C@@]2(C)CO2)cc1
InChIKey: IJXUVRJYZJRYCL-BGPVXCRASA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 640.82, ALogP 2.4, HBA 8, HBD 3, PSA 138.6, QED 0.26
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[nH]1
InChIKey: JTWXYDJVWZMWOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.46, ALogP 3.54, HBA 5, HBD 2, PSA 96.85, QED 0.55
Compound (SMILES): CSc1ncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)c(Cl)n1
InChIKey: AYCCRJRMSLLLHU-PQMHYQBVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 502.8, ALogP 4.57, HBA 8, HBD 1, PSA 92.62, QED 0.28
Compound (SMILES): CC1(Nc2cc(-c3ccncc3)nc3cnccc23)CCC1
InChIKey: BEZHNWWMIVIPFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 290.37, ALogP 4.05, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: SYYQNYIBIFOCPS-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.45, ALogP 2.87, HBA 7, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): O=C(CCC1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccc(Br)cc1)Nc1ccc(C(=O)NO)cc1
InChIKey: CDURLFYCCIFYGY-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using Ac-ArgThr- Lys(Ac)Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 585.84, ALogP 4.98, HBA 5, HBD 3, PSA 119.05, QED 0.2
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: NAQXRHXESYEFJR-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 389.44, ALogP 1.33, HBA 7, HBD 3, PSA 130.15, QED 0.68
Compound (SMILES): CC(c1cc2ccccn2c1-c1ccc(=O)n(CCN2CCOCC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: IVSDBHXADQOHFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 595.64, ALogP 3.34, HBA 12, HBD 2, PSA 141.62, QED 0.28
Compound (SMILES): C[C@@H](NC(=O)c1cc2c(Cl)cc(C(F)F)cc2n1C)c1ccc(C(=O)O)cc1
InChIKey: PHUYSWNQUZMOCF-SNVBAGLBSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 250 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 406.82, ALogP 4.96, HBA 3, HBD 2, PSA 71.33, QED 0.63
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIKey: VBYRFTDKKOLVDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 412.96, ALogP 3.81, HBA 4, HBD 2, PSA 89.26, QED 0.51
Compound (SMILES): O=C1NC(c2ccsc2)(c2cccc(O)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: OMRJWBOJLQCFAO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 429.95, ALogP 5.43, HBA 5, HBD 3, PSA 69.56, QED 0.52
Compound (SMILES): COc1ncc(-c2cc(OCCN(C)c3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: WTDAWRRTRLJPIO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 652.64, ALogP 3.51, HBA 12, HBD 3, PSA 181.65, QED 0.14
Compound (SMILES): CNC(=O)c1c(C(N)=O)nc2n1C1CC(C1)c1ccc(C#CC(C)(C)c3ncc(C)o3)cc1-2
InChIKey: BVQAJAHFWBYNPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) using ATP as substrate by transcreener ADP assay based fluorescence correlation spectroscopic analysis
Measurement: Ki > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 443.51, ALogP 3.07, HBA 6, HBD 2, PSA 116.04, QED 0.6
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: ROCSVJSPJGRGIX-MDWZMJQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human HDAC1 (1 to 482 residues) expressed in baculovirus expression system using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorometric method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 389.43, ALogP 3.99, HBA 3, HBD 3, PSA 84.22, QED 0.44
Compound (SMILES): Fc1ccc(OCCN2CCC(c3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1
InChIKey: VVBNOHKTIYSUDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.51, ALogP 6.37, HBA 2, HBD 1, PSA 28.26, QED 0.38
Compound (SMILES): O=S(=O)(Oc1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1)c1ccccc1
InChIKey: ISRDJACTUWHCSE-JOCHJYFZSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human full-length N-terminal His-tagged SK2 expressed in baculovirus infected Sf9 insect cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.56, ALogP 3.99, HBA 6, HBD 1, PSA 76.07, QED 0.49
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: YITSGXWXTPWSDD-UEIGIMKUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 0.316 nM (pChEMBL 9.5)
Descriptors: MW 390.53, ALogP 3.85, HBA 3, HBD 4, PSA 68.95, QED 0.24
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2cccc(-c3cccnc3)c2)[nH]c2ccccc21
InChIKey: MHBOZNIUOZGNHA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylated EGFR del19/T790M/C797S triple mutant (unknown origin) expressed in mouse BaF3 cells incubated for 4 hrs by Alphascreen assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.46, ALogP 3.54, HBA 4, HBD 2, PSA 83.27, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3nc4ccc(C)cc4cc3C#N)CC2)cc1
InChIKey: QIWICSQKMCMGIS-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in rat FRT cells assessed as iodide influx preincubated for 18 to 24 hrs followed by compound wash out and addition of forskolin and genistein by fluorescence based assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.51, ALogP 2.93, HBA 6, HBD 0, PSA 86.53, QED 0.64
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccc(O)cc1O
InChIKey: LPKARRQRAZZHIS-WUXMJOGZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Reversible competitive inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 2 mins followed by substrate addition and measured for 5 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 239.3, ALogP 0.92, HBA 4, HBD 4, PSA 76.88, QED 0.35
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4ccc(F)c(Cl)c4)cn3)CCC2)n1
InChIKey: BHUUINRBENUDAJ-SUMWQHHRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as inhibition of 2HG production after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 474.9, ALogP 4.63, HBA 7, HBD 1, PSA 85.17, QED 0.56
Compound (SMILES): CC(=O)N[C@@H]1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: RRRSFZOOLHWZKD-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 454.56, ALogP 1.28, HBA 10, HBD 2, PSA 122.39, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc3c(c2)NC2CCCN2C3=O)n(-c2ccccc2)n1
InChIKey: DSHDFXMPXMXYBZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TrkA transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.56, ALogP 3.95, HBA 7, HBD 2, PSA 105.56, QED 0.53
Compound (SMILES): Cn1cncc1-c1c[nH]c2ccc(C(N)=O)c(F)c12
InChIKey: IOUQIVXXRXLPLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor expressed in CHOK1 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.26, ALogP 1.81, HBA 3, HBD 2, PSA 76.7, QED 0.73
Compound (SMILES): C[C@]12O[C@H](C[C@H](O)[C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIKey: GWILJQBMYLXBHZ-RMRFZGCXSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Binding affinity to Pim-1 (unknown origin)
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 453.45, ALogP 3.11, HBA 7, HBD 3, PSA 105.72, QED 0.31
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCN3CCN(c4ccccc4OC)CC3)C2=O)cc1OC
InChIKey: PFOSQCWAYUQWIC-JZJYNLBNSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human recombinant 5-HT7 receptor expressed in CHO cells incubated for 60 mins by microbeta2 scintillation counter
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 480.57, ALogP 2.82, HBA 7, HBD 1, PSA 83.58, QED 0.44
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N)NC(=O)c1sc(C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1C
InChIKey: FLUYOPHITDSDBP-QFIPXVFZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3a receptor in human MDM cells assessed as induction of intracellular calcium release measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.67, ALogP 3.79, HBA 7, HBD 4, PSA 135.76, QED 0.12
Compound (SMILES): O=C(NC1=NN(c2ccc(Cl)c(Cl)c2)CC1)c1ccccn1
InChIKey: VTGGCGPTZWQYQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.19, ALogP 3.34, HBA 4, HBD 1, PSA 57.59, QED 0.92
Compound (SMILES): CCc1ccc2nc(N3CCC(N[C@H]4CCOC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: XCHRRQAQQMSBHL-IBGZPJMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at GAL4-VP16-fused MOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.52, ALogP 3.5, HBA 7, HBD 1, PSA 76.31, QED 0.69
Compound (SMILES): O=S(=O)(c1ccncc1)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)CN(CCN5CCOCC5)Cc5ccccc54)CC3)C2)cc1
InChIKey: BFYBPKVANYUFNH-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 683.96, ALogP 5.34, HBA 8, HBD 0, PSA 69.22, QED 0.28
Compound (SMILES): COc1ccc(Nc2nccc(-c3sc(=O)n(C)c3C)n2)c(OC)c1
InChIKey: XVARHXDLQROMIB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Binding affinity to His-tagged Mnk2 (unknown origin) using D 202 TATKSGSTTKNR 214 as substrate by TR-FRET assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 358.42, ALogP 2.97, HBA 8, HBD 1, PSA 78.27, QED 0.76
Compound (SMILES): CCC/C=C\C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccccc45)n2)CS(=O)(=O)CC3)c(OC)cc1N(C)CCN(C)C
InChIKey: OYVSCUKHALCSSY-ZROIWOOFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using biotin as substrate in presence of ATP by mobility shift assay based ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 645.83, ALogP 5.15, HBA 10, HBD 2, PSA 121.69, QED 0.2
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(F)cc2)C(=O)c2ccccc2O)cc1
InChIKey: JZAOWCVSGKACFT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.43, ALogP 4.08, HBA 3, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): Brc1ccc(/C=N/Nc2nnc(-c3ccncc3)o2)cc1
InChIKey: DAQJXPYVPISCGN-RQZCQDPDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.17, ALogP 3.34, HBA 6, HBD 1, PSA 76.2, QED 0.58
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIKey: MPFZAIDTRUPTSU-DQEYMECFSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against FPR1 (unknown origin) transfected in human HL60 cells assessed as calcium mobilization preincubated for 30 mins followed by fMLF addition and measured for 5 sec for 240 sec by fluorometry
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 469.54, ALogP 3.41, HBA 4, HBD 3, PSA 100.29, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCCC/C(O)=C1/C(=O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIKey: XXUFZDQMRLOPCB-FXOLTEBKSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human KLK7 assessed as reduction in enzyme activity
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 555.8, ALogP 9.02, HBA 5, HBD 1, PSA 83.91, QED 0.08
Compound (SMILES): Nc1nc2ccc(C(=O)N(Cc3ccccc3)Cc3ccc(Cl)c(Cl)c3)cc2s1
InChIKey: VUPWEFSNNPIBRF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 442.37, ALogP 6.03, HBA 4, HBD 1, PSA 59.22, QED 0.41
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1C1CCCC1
InChIKey: FXALQDYOXKYAHX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed as equilibrium binding constants by fluorescence-based thermal shift assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 478, ALogP 4.98, HBA 7, HBD 1, PSA 85.95, QED 0.44
Compound (SMILES): C[C@@]1(c2ccc(F)cc2F)C[C@@H](c2cncnc2)SC(N)=N1
InChIKey: AHFBBIPUKVCJEP-ZFWWWQNUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 preincubated for 10 mins followed by addition of CEC as substrate measured after 45 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 320.37, ALogP 3.16, HBA 5, HBD 1, PSA 64.16, QED 0.92
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1cc(C)c(O)cc1C3=O)-c1c(cc(/C=N/NC(=S)NC3CCCCC3)c(C(=O)O)c1O)CC2
InChIKey: DIXUWSOPYDFCGN-RPUDKEGQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of sulfatase (unknown origin) using [3H]E1S as substrate after 20 mins by scintillation counting method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 629.69, ALogP 4.49, HBA 9, HBD 6, PSA 177.78, QED 0.1
Compound (SMILES): COc1c(-c2cccc(O)c2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: FDIDXBKWSLXNFM-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP5 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 17740 nM (pChEMBL 4.75)
Descriptors: MW 467.47, ALogP 4.86, HBA 5, HBD 3, PSA 112.93, QED 0.37
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@@H](C)CN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: DUUBTZKDWMFQLV-QFIPXVFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 673.64, ALogP 8.51, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): COc1ccc2[nH]cc(C3=CCN(Cc4cccs4)CC3)c2c1
InChIKey: DSEBSOFOVQJJPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 120 mins
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 324.45, ALogP 4.53, HBA 3, HBD 1, PSA 28.26, QED 0.76
Compound (SMILES): COc1ccc2nc(N3CCN(C(=O)c4ccccc4F)CC3)c(C#N)cc2c1
InChIKey: URSZYPJNFJDXKN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in rat FRT cells assessed as iodide influx preincubated for 18 to 24 hrs followed by compound wash out and addition of forskolin and genistein by fluorescence based assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 390.42, ALogP 3.22, HBA 5, HBD 0, PSA 69.46, QED 0.69