lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: ZBMZKRBRULTTHZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 461.48, ALogP 6.97, HBA 2, HBD 2, PSA 49.33, QED 0.35
Compound (SMILES): OCc1ccn(-c2ccc(Nc3cc4nc(NC5CCNCC5)ccc4cn3)c(F)c2)n1
InChIKey: UCAUIDINMHWADR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.49, ALogP 3.35, HBA 8, HBD 4, PSA 99.92, QED 0.37
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)C5CCCC5)CC4)nc(NCc4ccc(OC)cc4)nc32)CC1
InChIKey: NRJMJHJFKBVQNP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 589.79, ALogP 3.31, HBA 10, HBD 1, PSA 94.89, QED 0.36
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(OC)cc3)nc12
InChIKey: KAHQPQWBEZDATE-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 337.43, ALogP 3.42, HBA 6, HBD 2, PSA 85.95, QED 0.64
Compound (SMILES): CO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@H]1N
InChIKey: AIJFMSUYFOANCM-CBLPJQPBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 375.4, ALogP -2.52, HBA 8, HBD 5, PSA 174.2, QED 0.37
Compound (SMILES): C[C@H](Cc1nnco1)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: RUGDFBXYXWCOEQ-GFCCVEGCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 387.36, ALogP 4.6, HBA 4, HBD 0, PSA 59.23, QED 0.66
Compound (SMILES): CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(CCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)Cc2cccc(-c3ccc(Cl)cc3)c2)=C(C)C1=O
InChIKey: MLJVGAYSVYMPSB-MSUKGTQXSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of human PRMT7 in HCT-116 cells assessed as reduction in HSP70 methylation
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 787.38, ALogP 6.11, HBA 12, HBD 3, PSA 173.76, QED 0.1
Compound (SMILES): CCNc1nc(-c2ccccc2)c(C#N)c(-c2cccc(Cl)c2)n1
InChIKey: BPAHLMUPCSONJW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 334.81, ALogP 4.77, HBA 4, HBD 1, PSA 61.6, QED 0.75
Compound (SMILES): Cc1c(C(=O)Nc2cccc(/N=N/c3ccccc3)c2)nn(CCCCCO)c1-c1ccccc1
InChIKey: BLXCDDXHZGXKFR-NVQSTNCTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 467.57, ALogP 6.69, HBA 6, HBD 2, PSA 91.87, QED 0.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VDHCRROJIVFVLM-BCHBBXIYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin receptor 3 expressed in human T-REx-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 1995.38
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccccc1
InChIKey: MRLQKSQBLOFNLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 506.61, ALogP 4.01, HBA 9, HBD 3, PSA 121.51, QED 0.26
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIKey: RIGHCDSORZCRDE-UHFFFAOYSA-N
Target: Spermine oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWM0
Assay: Horseradish Peroxidase (HRP) Fluorescence Assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 422.49, ALogP 4.08, HBA 6, HBD 1, PSA 77.11, QED 0.4
Compound (SMILES): Cc1nc(N2CCC[C@H]2CO)c2c(n1)[nH]c1c(C3CC3)cccc12
InChIKey: KSJZZGFTBGBHFN-ZDUSSCGKSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 322.41, ALogP 3.26, HBA 4, HBD 2, PSA 65.04, QED 0.78
Compound (SMILES): CCC[C@@H]1Oc2ccc(C)cc2[C@@H]1NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: SUILKLZAYOANHV-HOCLYGCPSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 380.37, ALogP 3.73, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): Cn1c(NCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncn2)cc1=O
InChIKey: WHMFCAQKMMSGAG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 427.51, ALogP 3.19, HBA 8, HBD 2, PSA 97.62, QED 0.46
Compound (SMILES): Cc1ccccc1-n1[se]c2ccccc2c1=O
InChIKey: GOISFZYZVKOVRI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS CoV-2 main protease by FRET assay
Measurement: IC50 = 7430.19 nM (pChEMBL 5.130000114440918)
Descriptors: MW 288.21
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
InChIKey: CVGFFJMDHJFVIT-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 517.93, ALogP 4.18, HBA 9, HBD 5, PSA 167.76, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)Sc1cc(C)ccc1C2NC(=O)c1cc(-c2ccncc2)c(C(F)(F)F)[nH]c1=O
InChIKey: KXODSZMGMWYKFT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 507.54, ALogP 6.06, HBA 4, HBD 2, PSA 74.85, QED 0.35
Compound (SMILES): OCc1ccn(-c2ccc(Nc3cc4nc(CC5CCNCC5)ccc4cn3)c(F)c2)n1
InChIKey: ULNGKSGQVVQHJF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 2437 nM (pChEMBL 5.610000133514404)
Descriptors: MW 432.5, ALogP 3.73, HBA 7, HBD 3, PSA 87.89, QED 0.43
Compound (SMILES): Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc(-c3ccncc3)[nH]c2n1
InChIKey: MCQWGHQRRKFOSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition Activity Assay: The kinase activity was measured using QuickScout Screening Assist (trade mark) MSA (commercially available kit manufactured by Carna Biosciences, Inc.) by mobility shift assay (MSA) method. The substrate of the kinase reaction was an FITC-labeled SRCtide peptide included in the kit. An assay buffer [20 mM HEPES, 0.01% Triton X-100 (Trade mark), 2 mM dithiothreitol, pH 7.5] was used and adjusted at 4 μM substrate, 20 mM MgCl2 and 200 μm ATP to obtain a substrate mixture solution. The enzyme solution was also prepared by diluting the dephosphorylated BTK to 0.46 nM using the assay buffer. The 10 mM solution of the test compound in DMSO was further diluted with DMSO to 10 levels of the concentration (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was subjected to a 25-fold dilution with the assay buffer to obtain the drug solutions (4% DMSO solutions). 5 μL of the drug solution or a control solution (4% DMSO-assay buffer), 5 μL of the substrate mixture solution, and 10 μL of the enzyme solution were mixed in the wells of a polypropylene 384-well plate and allowed to react at room temperature for 2 hours, and then quenched by adding 60 μL of the termination buffer included in the kit. Subsequently, the quantities of the substrates (S) and the phosphorylated substrate (P) in the reaction solution were measured using LabChip EZ Reader II system (manufactured by Caliper Life Sciences) according to the protocol of the assay kit.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 518.55, ALogP 5.08, HBA 7, HBD 3, PSA 122.71, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
InChIKey: LICCWOCOLMEXQP-HKMYQXKPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin receptor 3 expressed in human T-REx-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1826.19
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: QMGVZGLYUYXZAW-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.44, ALogP 4.85, HBA 5, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(NC6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: ZJUJBZOCFMIOOJ-UWQCJCJPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 544.59, ALogP 3.6, HBA 11, HBD 3, PSA 138.16, QED 0.28
Compound (SMILES): O=C1CN(Cc2ccc(OCCCN3CCCCC3)cc2)CCN1Cc1ccccc1
InChIKey: SCSILUQKBLXUIE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to CM-5 sensor chip immobilized beta-amyloid monomer (1 to 42) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 51620 nM (pChEMBL 4.289999961853027)
Descriptors: MW 421.59, ALogP 3.79, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): CNc1ccc2ccc(CC[C@H]3C[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: YEIAAXUQNYQPKB-VCSRXXJTSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 486.62, ALogP 4.18, HBA 8, HBD 4, PSA 122.11, QED 0.32
Compound (SMILES): Cc1nn(CC2(O)COC2)cc1Nc1nc(N)c2c(C#N)c(N3CCC[C@H]3C)n(C)c2n1
InChIKey: LSJPGDQCAAANFG-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 437.51, ALogP 1.42, HBA 11, HBD 3, PSA 143.07, QED 0.54
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)cc2)NC1=O
InChIKey: XDWPKPYJLQHIGW-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 526.6, ALogP 5.46, HBA 8, HBD 4, PSA 135.09, QED 0.27
Compound (SMILES): CCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: SXOXLJQRLIFVCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by microbeta scintillation counter analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 289.81, ALogP 4.17, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): Cn1ncc(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NC3CCCN(S(C)(=O)=O)C3)cc2)c1N
InChIKey: MPUYKAMJRIAPDD-YNMFNDETSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 601.77, ALogP 1.93, HBA 8, HBD 4, PSA 168.52, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C(=O)/C=C/C
InChIKey: XMZNIYGFXXPROV-YRNVUSSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/C797S double mutant (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 27.34 nM (pChEMBL 7.559999942779541)
Descriptors: MW 568.68, ALogP 5.06, HBA 9, HBD 3, PSA 116.65, QED 0.2
Compound (SMILES): COCCNc1nc(N)nc2ccc(Cc3ccccc3)nc12
InChIKey: XEBLGYUIOHRJAL-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.37, ALogP 2.26, HBA 6, HBD 2, PSA 85.95, QED 0.68
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)CC1(F)F
InChIKey: CMYAZTMBKLCUCV-SBHUKJBYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK-499 binding to hERG expressed in HEK293 cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 438.47, ALogP 4.61, HBA 5, HBD 1, PSA 83.21, QED 0.71
Compound (SMILES): CN1CCN(c2cc(F)c(-c3ccc(C(=O)N(C)C)cc3)cc2Nc2ncnc(Cl)c2N)CC1
InChIKey: LXONEMNSYOAQJT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of MLL1 (unknown origin) histamine methyltransferase activity assessed as inhibition of H3K4 methylation incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 483.98, ALogP 3.72, HBA 7, HBD 2, PSA 90.62, QED 0.53
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cnc(N6CCCC6)nc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: SKORMNJHPLOCQN-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.59, ALogP 2.22, HBA 7, HBD 1, PSA 98.74, QED 0.64
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1ccc(OCCCN3CCCC3)cc1C2
InChIKey: CQKVWEYZUVUWJT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.5, ALogP 4.16, HBA 5, HBD 1, PSA 64.27, QED 0.5
Compound (SMILES): CC(=O)N1CCC[C@H](NC(=O)O)[C@@H]1CO[C@H]1CC[C@@H](C(C)C)CC1
InChIKey: TYDOPBUNPNYVPH-YVSFHVDLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.46, ALogP 2.86, HBA 3, HBD 2, PSA 78.87, QED 0.81
Compound (SMILES): Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1NC(=O)c1cccc2c(N)ncnc12
InChIKey: GPXRGFFOQDIYEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) (416 to 766) inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA assay
Measurement: Ki < 0.08 nM (pChEMBL 10.097000122070312)
Descriptors: MW 438.51, ALogP 4.47, HBA 5, HBD 4, PSA 122.03, QED 0.47
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(F)(F)F)ccc4F)cc3n2)CC1
InChIKey: ODVRGHMGKSLOGS-JOCHJYFZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 448.46, ALogP 5.08, HBA 5, HBD 2, PSA 61.28, QED 0.55
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(C(N)=O)C3)cc2F)N1CC(C)(C)F
InChIKey: XZUFSGWLOOWSSJ-JBEBIEQOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 470.54, ALogP 4.45, HBA 3, HBD 2, PSA 65.36, QED 0.58
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc([C@@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: ADJINURAZZCEQD-QFIPXVFZSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 467.53, ALogP 4.42, HBA 9, HBD 2, PSA 113, QED 0.38
Compound (SMILES): CS(=O)(=O)CCN(Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)C(=O)CCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: OVNXJZUYPUTQOA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human drug-tolerant MDA-MB-231/lapatinib cells assessed as after 24 hrs
Measurement: IC50 = 86.42 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1067.11
Compound (SMILES): CC(C)c1cc(N)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: ZZUBBBUHVLEJDI-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 425.5, ALogP 4.23, HBA 8, HBD 2, PSA 117.76, QED 0.43
Compound (SMILES): COc1ccc(-c2csc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)cc3)n2)cc1
InChIKey: SQVCCZPGTXLTKM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using N-(6-methoxypyridin-3-yl)octanamide as a substrate assessed as reduction in 6-methoxypyridin-3-amine formation by fluorescence microplate reader assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 568.12, ALogP 6.18, HBA 6, HBD 1, PSA 88.6, QED 0.29
Compound (SMILES): O=C(c1cnc(NCc2cncnc2)nc1)N1CCC2(CCOCC2)C1
InChIKey: VLUQXQHQMGCAIZ-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Enzyme Assay: The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 200-fold the final in-assay concentration. Intermediate concentrations were prepared by diluting in DMSO in a four-fold series for a total of 11 data points.To prepare a working solution of human vanin-1, the enzyme was diluted to 33.3 pM in the assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.6 mM cysteamine. To begin the assay 100 nL was transferred from the compound plate to the assay plate. Next, 15 μL of the vanin-1 working solution were transferred to the assay plate. The inhibitor and enzyme were incubated at room temperature for 30 minutes. The enzyme reaction was then initiated by the addition of 5 μL of 200 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 25 pM human vanin-1 and 50 uM substrate. The final concentration of DMSO was 0.5%. The assay plates were incubated for 60 minutes and before they were read on a Perkin Elmer EnVision Model 2103 using a 405 nm excitation wavelength and a 510 nm emission wavelength for detection.
Measurement: IC50 = 7.71 nM (pChEMBL 8.109999656677246)
Descriptors: MW 354.41, ALogP 1.52, HBA 7, HBD 1, PSA 93.13, QED 0.89
Compound (SMILES): Cc1cnc(Nc2ccc(C(C)(C)C)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: COXLSGSEXNHIJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.54, ALogP 3.93, HBA 5, HBD 2, PSA 70.15, QED 0.83
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(-c3cc(F)ccc3O)c2)cc1
InChIKey: VGKKGRCWLFYQQB-OWOJBTEDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 350.35, ALogP 3.88, HBA 4, HBD 3, PSA 82.45, QED 0.49
Compound (SMILES): Cc1ccc(OC(F)(F)C(=O)NCC(=O)N2CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C)n5)c4c3C2)cc1
InChIKey: HLSDREPYQOVXEQ-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGAS expressed in RAW-Lucia ISG transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 562.4, ALogP 4.86, HBA 5, HBD 2, PSA 92.25, QED 0.35
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](COc2ccc3ccc(N4CCCC4)nc3c2)[C@@H](O)[C@H]1O
InChIKey: TZELHXQLVZPLPQ-FGSUIDRYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 541.41, ALogP 2.62, HBA 10, HBD 3, PSA 131.78, QED 0.35
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1cccc(F)n1
InChIKey: XUFIBHNEQBFWHY-CXUHLZMHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 423.43, ALogP 3.72, HBA 6, HBD 2, PSA 97.39, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cn(-c2cncc(COc3ccc4ccc(N5CCC5)nc4c3)c2)c2ncnc(N)c12
InChIKey: JIXHORJPSPLSFF-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 501.57, ALogP 3.14, HBA 10, HBD 1, PSA 129.12, QED 0.37
Compound (SMILES): COc1cc(CN(c2cc(-c3cc(OC4CCOCC4)c4ncnc(C)c4c3)cnc2OC)S(=O)(=O)c2ccc(F)cc2F)c([N+](=O)[O-])cc1OC
InChIKey: MZNFIPXMASIVMQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta (unknown origin) using PIP2 as substrate incubated in dark at room temperature for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 737.74, ALogP 6.17, HBA 12, HBD 0, PSA 165.34, QED 0.11
Compound (SMILES): Cc1c(C)c2ccc(OCCCN(Cc3cccc(F)c3)C(C)C)cc2oc1=O
InChIKey: XEKGDDSQICBFDK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in supersomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by spectrofluorimetric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 397.49, ALogP 5.23, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)c1ccc(S(=O)(=O)F)cc1)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NIYLLMRKIXYFDD-BVNNVNILSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 (179 to 323 residues) expressed in Escherichia coli BL21 using biotinylated-BH3 peptide as substrate measured after 2 hrs by DELFIA displacement assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1787.01
Compound (SMILES): CCC1Oc2ccc(C)cc2C1NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: UMUJGNFBFALVDE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 366.34, ALogP 3.34, HBA 3, HBD 2, PSA 71.19, QED 0.88
Compound (SMILES): O=C(NCc1csc(/C(=N/O)Nc2cccc(Br)c2)c1)Nc1cccc(F)c1
InChIKey: HDQXEZZOPXYXAQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 24 hrs by colorimetric reagent based assay
Measurement: EC50 = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 463.33, ALogP 5.22, HBA 4, HBD 4, PSA 85.75, QED 0.18
Compound (SMILES): Cc1ccc(C(CC2CCCCC2)NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)cc1
InChIKey: WCCCAVFEWQPBDN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 406.45, ALogP 5.14, HBA 2, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1CSCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: FAPNMUPFYDXMJB-MBEDZMRZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 747.92, ALogP 1.18, HBA 10, HBD 5, PSA 210.51, QED 0.23
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cc(C(F)(F)F)c3ccccc3n2)c1
InChIKey: RHQBOUNVLWDIDI-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 458.47, ALogP 4.88, HBA 7, HBD 1, PSA 85.59, QED 0.43
Compound (SMILES): Cc1nc(Nc2cccc(N3CCCC3=O)n2)sc1-c1cc2c(c(S(=O)(=O)NC3COC3)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: BHFJVMZATJXYCO-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibition of AKT phosphorylation at Ser473 residue Pretreated for 15 mins followed by C5a stimulation measured after 3 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 608.75, ALogP 3.82, HBA 9, HBD 2, PSA 133.83, QED 0.37
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(CCc4ccc5ccc(N6CCC6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: PTLTXFWEGNXYHL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 501.6, ALogP 4.34, HBA 9, HBD 1, PSA 103.57, QED 0.36
Compound (SMILES): CC(=O)N(C)C1CCN(c2cccc(NC(=O)c3cc4c(F)ccc(C)c4[nH]3)c2)C1
InChIKey: OCANTAQOMRAMSB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 in human A549 cells assessed as H3K36 trimethyl mark incubated for 3 days by in-cell western assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 408.48, ALogP 3.92, HBA 3, HBD 2, PSA 68.44, QED 0.69
Compound (SMILES): COc1ccc2c(c1)Oc1cnccc1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: WDTGNDOLAKKVOT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.34, ALogP 3.42, HBA 5, HBD 2, PSA 93.31, QED 0.68
Compound (SMILES): CC(C)Oc1ccc(-c2c[nH]cc2CN(C)CCO)cc1
InChIKey: GNAKYUUZAXUXKB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Affinity Phenotypic Cellular interaction: (Western Blot (inhibitor of H4R3 methylation in MCF-7 cells)) EUB0000261b PRMT3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.39, ALogP 2.89, HBA 3, HBD 2, PSA 48.49, QED 0.82
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(C)c(F)c4)n(Cc4ccco4)c(=O)c23)C1
InChIKey: YBCGQGIOGAAFJH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 domain (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 526.62, ALogP 4.18, HBA 8, HBD 1, PSA 97.44, QED 0.3
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3ccnc(N4CCCC4)c3)ncc2-c2cccc(F)c2)[C@H]2C=C[C@@H]1C2
InChIKey: SKBBAYHGRVJPJO-HJOCRKTISA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 485.57, ALogP 4.11, HBA 7, HBD 3, PSA 109.06, QED 0.43
Compound (SMILES): OCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: CLXWNZGRYHHFCR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta by TR-FRET based Adapta assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 391.38, ALogP 1.39, HBA 9, HBD 2, PSA 101.22, QED 0.65
Compound (SMILES): CCNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: XVOLJXGITGLGNG-XQZLXVFMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 518.55, ALogP 3.07, HBA 11, HBD 3, PSA 138.16, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(Cl)nc43)CC2)cc1OC
InChIKey: FVUWLCVKRPHZHJ-BJHJDKERSA-N
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Inhibition of ChoKbeta (unknown origin) by HTS assay
Measurement: IC50 = 5906 nM (pChEMBL 5.230000019073486)
Descriptors: MW 430.9, ALogP 3.45, HBA 8, HBD 2, PSA 117.18, QED 0.59
Compound (SMILES): Cc1n[nH]c(C)c1N1C[C@H]2CN(c3cc(C(=O)O)ccc3F)C[C@H]2C1
InChIKey: GDJKFOMCLVYRRK-OKILXGFUSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all trans retinol from human urine biotinylated RBP4 incubated for 16 hrs measured by Scintillation Proximity Assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 344.39, ALogP 2.44, HBA 4, HBD 2, PSA 72.46, QED 0.89
Compound (SMILES): CC(C)NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: RSAGRVGUYZPCMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 257.31, ALogP 0.86, HBA 3, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cnn(CC)c3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: ACQVYHSWYYIBOX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/C797S double mutant (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 8.023 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.59, ALogP 3.31, HBA 10, HBD 3, PSA 112.47, QED 0.34
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C(C)(C)C
InChIKey: UCULOFHOCATNHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1837 nM (pChEMBL 5.739999771118164)
Descriptors: MW 296.38, ALogP 2.72, HBA 6, HBD 2, PSA 95.64, QED 0.72
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2CO)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: XJSSLNWRWLHYTK-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 487.95, ALogP 5, HBA 7, HBD 4, PSA 111.78, QED 0.32
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2cc3ccccc3o2)[nH]c2ccccc12
InChIKey: WHMIQMRRLMQFOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 5.99, HBA 3, HBD 1, PSA 72.07, QED 0.3
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1ccc(OCCCN3CCCCC3)cc1C2
InChIKey: ZMHMTMQAABMRBO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 400.53, ALogP 4.55, HBA 5, HBD 1, PSA 64.27, QED 0.48
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3sccc3OC[C@H]2C2CC2)C1=O
InChIKey: ATLJVYAAMGQNOV-AVRWGWEMSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) preincubated for 15 mins followed by addition of substrate [3H] Ac-CoA and measured after 60 mins by liquid scintillation counting assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 510.57, ALogP 2.82, HBA 7, HBD 2, PSA 117.28, QED 0.65
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1
InChIKey: ADZFVWRKYSFEGP-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: In Vitro hGGPPS Inhibition Assay: The assay was based on a literature procedure (Kavanagh, et al. J. Biol. Chem., 2006, 281, 22004-22012) with minor modifications. All assays were run in triplicate using recombinant human GGPPS (80 ng), FPP (10 μM), IPP (8.3 μM; 3H-IPP, 40 mCi/mmoL) in a final volume of 100 μL buffer containing 50 mM Tris pH 7.7, 2 mM MgCl2, 1 mM TCEP, 5 μg/mL BSA and 0.2% (w/v) Tween 20. The enzyme and test compound were pre-incubated in the assay buffer in a volume of 80 μL at 37° C. for 10 mins. Afterwards, the substrates (FPP, IPP) were added to start the reaction, which also bring the compound, substrate, and buffer contents to the desired final concentrations as indicated above. The assay mixture was then incubated at 37° C. for 15 mins (Note: the incubation time is based from the curve determined each time a new batch of enzyme is produced). Assays were terminated by the addition of 200 μL of HCl/MeOH (1:4) and incubated for 10 min at 37° C. The mixture was then extracted with 700 μL of petroleum ether, dried through a plug of anhydrous Mg2SO4 and 300 μL of the dried ligroin phase was combined with 8 mL of scintillation cocktail. Finally, the radioactivity was counted using a Beckman Coulter LS6500 liquid scintillation counter.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 553.41, ALogP 4.19, HBA 7, HBD 7, PSA 194, QED 0.16
Compound (SMILES): O=C(NCc1nn[nH]n1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: XRTBAKKQGMRVFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 544.38, ALogP 3.18, HBA 8, HBD 4, PSA 171.3, QED 0.24
Compound (SMILES): COc1ccc(-c2ncc(C(=O)NCCCCCCC(=O)NO)s2)cc1
InChIKey: CXOMUAUHJOSRTB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 377.47, ALogP 3, HBA 6, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): Cc1nc(N2C[C@H](Cc3ccccc3)C[C@H]2CO)c2c(n1)[nH]c1c(C3CC3)cccc12
InChIKey: HLTNLSHVMKDQCW-QUCCMNQESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 412.54, ALogP 4.73, HBA 4, HBD 2, PSA 65.04, QED 0.5
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C/C=C/C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QYBNICXPNMLMCH-JUHJQKASSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1675.94
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZJWXZZHRJRAWIN-AIVXPGLUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1429.65
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)cc1)c1ccccc1
InChIKey: BCAKAWHWPZPONC-HTPDUPNNSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labeled E2 from LBD of ERbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 672.85, ALogP 7.25, HBA 6, HBD 4, PSA 116.22, QED 0.04
Compound (SMILES): CCC(=O)N(Cc1ccco1)CC(C)N1CCC(Cc2ccccc2)CC1
InChIKey: DQFWUAASEYTEBG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 368.52, ALogP 4.36, HBA 3, HBD 0, PSA 36.69, QED 0.69
Compound (SMILES): C[C@H]1CCCCN1CCOc1ccc(Cl)cc1.Cl
InChIKey: SWLJRBBGRFBCSP-YDALLXLXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 253.77, ALogP 3.59, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Nc1ncnc2c1ccn2-c1csc(COc2ccc3ccc(N4CCCC4)nc3c2)n1
InChIKey: IKUKXFAGRAJGJO-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.54, ALogP 4.19, HBA 9, HBD 1, PSA 94.98, QED 0.44
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5csc(-c6ccccc6)n5)CC4)ccc3C2=O)C(=O)N1
InChIKey: JBOVQDNYVQUHTJ-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.62, ALogP 3.95, HBA 6, HBD 1, PSA 82.61, QED 0.54
Compound (SMILES): CC(=O)OCC(=O)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(Nc2ccc(Cl)cc2C=O)C1
InChIKey: VZLXOQOWRTXGOG-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGAS expressed in RAW-Lucia ISG transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 494.76, ALogP 4.65, HBA 6, HBD 1, PSA 88.07, QED 0.48
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)c(-c2cn[nH]c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: GMJXMJWNDVXZDV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 595.09, ALogP 5.79, HBA 9, HBD 3, PSA 111.3, QED 0.21