lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@@H]1CCN1Cc1ccc(OCc2cccc(F)c2)cc1Cl
InChIKey: DFUBOQDNHBKKIP-KRWDZBQOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 2132 nM (pChEMBL 5.670000076293945)
Descriptors: MW 348.81, ALogP 3.12, HBA 3, HBD 1, PSA 55.56, QED 0.87
Compound (SMILES): CC(C)[C@@H](/C=C1\OC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: LJHNDLRPPVVCJF-IWEBCOIVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.41, ALogP 4.22, HBA 4, HBD 2, PSA 88.26, QED 0.64
Compound (SMILES): CN1CC(c2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1=O
InChIKey: KIRAYNBDNXVLEY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4-BD1 (49 to 170 residues) (unknown origin) using Histone H4 peptide as substrate incubated for 1.5 hrs by FRET assay
Measurement: IC50 = 443000 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 344.44, ALogP 2.11, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): O=C(NC1CCC1)c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1
InChIKey: CRWPGVFFASCQNT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.23, ALogP 4.01, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): O=C(CCC(=O)N1CCOCC1)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12
InChIKey: VFOYHTTUBRLXQE-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 466.52, ALogP 2.97, HBA 10, HBD 0, PSA 137.9, QED 0.15
Compound (SMILES): Cc1cccc(-c2noc([C@@H](C)NC(=O)c3cc(C4CC4)nn3C)n2)c1
InChIKey: CLINQEGUIZAEPS-GFCCVEGCSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 3314 nM (pChEMBL 5.480000019073486)
Descriptors: MW 351.41, ALogP 3.15, HBA 6, HBD 1, PSA 85.84, QED 0.76
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(OC)cc2)CC1
InChIKey: RMWPGILRALSFPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.49, ALogP 3.01, HBA 5, HBD 3, PSA 82.28, QED 0.6
Compound (SMILES): Cc1cc2nc(NC(C)C)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1
InChIKey: RWZKAEHGFIQDFV-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 412.49, ALogP 3.75, HBA 6, HBD 1, PSA 57.18, QED 0.69
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(Cl)cc1
InChIKey: VSFXUZONJMPKOT-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human CRAF using MEK1 as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 543.05, ALogP 5.09, HBA 8, HBD 2, PSA 101.28, QED 0.25
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2cccc(F)c2)c(F)c1
InChIKey: NCJJQRZDQSZHKI-LRDDRELGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 379.34, ALogP 2.52, HBA 3, HBD 3, PSA 79.46, QED 0.76
Compound (SMILES): COCCOc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)c2cc1OC
InChIKey: XNWPLORXUXARJY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 4.73 nM (pChEMBL 8.319999694824219)
Descriptors: MW 524.55, ALogP 6.13, HBA 8, HBD 2, PSA 116.97, QED 0.25
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)cc21
InChIKey: BXJCWTWQCXGJIQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 587.57, ALogP 6.83, HBA 7, HBD 1, PSA 89.96, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(Cc5ccccc5)cc4)c23)c1
InChIKey: CBHMHNJMLULEOJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 445.53, ALogP 6.08, HBA 4, HBD 3, PSA 82.7, QED 0.27
Compound (SMILES): Cc1cccc(Oc2ccc(Nc3ncnc4ccc(NC(=O)CN5CCN(C)CC5)cc34)cc2Cl)c1
InChIKey: PJCKGQSBZSWGEJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) in presence of substrate incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 517.03, ALogP 5.31, HBA 7, HBD 2, PSA 82.62, QED 0.34
Compound (SMILES): O=C1NCC(=O)N(CCCCN2CCN(c3cccc4sccc34)CC2)c2cc(F)ccc21
InChIKey: BXFQWUWUYQYATQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) preincubated for 60 mins followed by addition of Eu-cAMP and measured after 60 mins by plate reader method
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.58, ALogP 3.72, HBA 5, HBD 1, PSA 55.89, QED 0.56
Compound (SMILES): CC1(CNc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)COC1
InChIKey: KYGJXLFNYUDBDU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 476.6, ALogP 4.65, HBA 7, HBD 1, PSA 63.94, QED 0.45
Compound (SMILES): Cc1c(C(=O)/C=C/NNc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIKey: IPHRSEUAKMCJOF-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 152.4 nM (pChEMBL 6.820000171661377)
Descriptors: MW 427.51, ALogP 2.82, HBA 8, HBD 3, PSA 118.59, QED 0.25
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccnc1
InChIKey: FQJBNNUXCQXZSV-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 374.38, ALogP 2.98, HBA 8, HBD 2, PSA 118.33, QED 0.56
Compound (SMILES): Cn1cc(CN2CC[C@@]3(C2)[C@@H](O)CN(c2ccccc2)S3(=O)=O)c2ccccc21
InChIKey: BKQATCAEQIKQSU-FCHUYYIVSA-N
Target: Dedicator of cytokinesis protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7D0
Assay: Inhibition of N-terminal GFP tagged human DOCK5 (1212-1642 residues) expressed in HEK293T cells assessed as reduction in exchange activity incubated for 1 hr by Western blot analysis based Rac-GTP pull-down assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 411.53, ALogP 2.33, HBA 5, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)nccc5[nH]4)c3n2)c1
InChIKey: SPFVQPKLUIDQPQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.43, ALogP 4.35, HBA 6, HBD 3, PSA 122.05, QED 0.39
Compound (SMILES): Oc1ccc2[nH]ncc2c1C(c1ccc(-n2cccc2)cc1)N1CCCCC1
InChIKey: PAHBHSSGDXHQNY-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 372.47, ALogP 4.63, HBA 4, HBD 2, PSA 57.08, QED 0.55
Compound (SMILES): O=C(COc1ccc(Cl)c(Cl)c1)NCCN1CCOCC1
InChIKey: QRLDSLIZKXOHLJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 333.22, ALogP 1.82, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): CC1(N)CCN(c2cnc(Cc3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: QELFJGGXBSLXRE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) expressed in Escherichia coli BL21 Star (DE3) using IRS1_pY1172(dPEG8)pY122 incubated for 30 mins by fluorescence based DIFMUP assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 366.3, ALogP 3.27, HBA 5, HBD 2, PSA 81.06, QED 0.87
Compound (SMILES): O=C(Nc1cccnc1)N1C[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]21
InChIKey: BZOXHRVAAABDPK-MBSDFSHPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 434.93, ALogP 4.88, HBA 4, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): Cc1cccc(CCCc2cc(=O)c3c(O)cccc3o2)c1
InChIKey: VWUGVHZBVPDCAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 294.35, ALogP 3.98, HBA 3, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): CS[C@H](Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)N(O)C=O
InChIKey: VVTZCIBPJIURIN-HSZRJFAPSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 451.55, ALogP 2.2, HBA 8, HBD 1, PSA 83.72, QED 0.19
Compound (SMILES): Cc1cnc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)s1
InChIKey: UWDLTUKJWDWCGM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 651.74, ALogP 5.33, HBA 9, HBD 2, PSA 141.06, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)CCC(=O)OCCCCCCSc2ccc([N+](=O)[O-])c3nonc23)cc1OC
InChIKey: SWQZDMSJLRTWHH-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 532.58, ALogP 4.76, HBA 11, HBD 1, PSA 155.92, QED 0.09
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)N1CCC(C(=O)Nc2ccc(F)cc2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: DRKPTUNTNTZTTP-LQJZCPKCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 735.3, ALogP 5.34, HBA 5, HBD 5, PSA 148.74, QED 0.15
Compound (SMILES): COc1cn(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)ccc1=O
InChIKey: JUJZTPKDMIGHQU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells preincubated for 5 mins followed by forskolin-stimulation and measured after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 354.45, ALogP 3.24, HBA 5, HBD 0, PSA 43.7, QED 0.83
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3cnc(C(=O)O)nc3)c(=O)[nH]c12
InChIKey: ZTLWUFVREYDLAR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 357.3, ALogP 1.45, HBA 6, HBD 4, PSA 137.07, QED 0.55
Compound (SMILES): C[C@]1(O)CCC[C@@H]1n1c(=O)ccc2cnc(NC3CCN(S(=O)(=O)c4nccs4)CC3)nc21
InChIKey: OFUSTOXZRPWIMF-KKSFZXQISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 7.32 nM (pChEMBL 8.130000114440918)
Descriptors: MW 490.61, ALogP 1.99, HBA 10, HBD 2, PSA 130.31, QED 0.56
Compound (SMILES): O=C(C#CCN1CCOCC1)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIKey: MXXWRLXWERZYNI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) expressed in baculovirus system using fluorescein labeled PDGFR-tide substrate peptide preincubated for 60 mins followed by ATP addition and measured after 60 mins by IMAP assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.55, ALogP 3.95, HBA 7, HBD 2, PSA 105.68, QED 0.38
Compound (SMILES): Nc1nccc(COc2cc(F)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIKey: KTRYEZRTYBBSHL-ZIAGYGMSSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 422.91, ALogP 4.36, HBA 7, HBD 3, PSA 93.29, QED 0.57
Compound (SMILES): CC1(C)NC(=O)N(c2cccnc2)C1=O
InChIKey: VZEWOMGQOMTZFB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 205.22, ALogP 0.92, HBA 3, HBD 1, PSA 62.3, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccc(C)cc3)s2)cc1
InChIKey: WOGMWVBGNNNFPL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 544.64, ALogP 6.75, HBA 7, HBD 1, PSA 86.11, QED 0.25
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCCCC2CC2CCCCC2)n1
InChIKey: VEEJKUMVTJPDKB-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.62, ALogP 3.78, HBA 6, HBD 1, PSA 70.59, QED 0.69
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIKey: WZOVJMPFGXZPFV-NWJSVONSSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 529.79, ALogP 1.77, HBA 10, HBD 5, PSA 189.15, QED 0.25
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCO)cc1OCc1ccccc1
InChIKey: WDWDNCLJOXMHSG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.37, ALogP 1.95, HBA 4, HBD 3, PSA 87.66, QED 0.72
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](Cc2ccccc2)C(=O)Nc2cc(S(N)(=O)=O)ccc2C)cc1OC.O=C(O)C(F)(F)F
InChIKey: IGXMAVUHEHLFQW-VZYDHVRKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 553.64, ALogP 2.09, HBA 7, HBD 5, PSA 172.7, QED 0.19
Compound (SMILES): CC12CCC(NC(=O)N[C@H]3CC[C@H](Oc4ccc(C(=O)O)cc4)CC3)(OC1=O)C2(C)C
InChIKey: CXALXYKYAZVVKB-RONZFKJDSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 430.5, ALogP 3.45, HBA 5, HBD 3, PSA 113.96, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC
InChIKey: BUUOGMXGALZMDL-ONWDUGSVSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at human PDL1 assessed as inhibition of human PD1 interaction with human PDL1 by ELISA
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 1339.56
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(F)(F)F)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: IICYCHRTTDVKMF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 622.6, ALogP 5.08, HBA 7, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): COc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c1
InChIKey: ITCQMQJPRGFTLU-DNVJHFABSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 467.48, ALogP 3.7, HBA 6, HBD 0, PSA 89.98, QED 0.43
Compound (SMILES): CCCCCCCCCCCCc1ccc(CN2CCC[C@@H]2CO)cc1.Cl
InChIKey: CMBJZXOSIPCMEZ-GJFSDDNBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in Saccharomyces cerevisiae KYA1 assessed as yeast growth at 30 degreeC measured after 24 to 48 hrs
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 359.6, ALogP 6.11, HBA 2, HBD 1, PSA 23.47, QED 0.41
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)c(F)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: VEGNPZGDQMNPKB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 345.31, ALogP 3.85, HBA 3, HBD 4, PSA 94.22, QED 0.58
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ncc12
InChIKey: DGBCPQADEJSPRV-PWSUYJOCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 313.37, ALogP 0.94, HBA 6, HBD 1, PSA 101.8, QED 0.9
Compound (SMILES): O=S(=O)(/C=C/c1ccncc1)c1cccc(Cl)c1
InChIKey: KUEJFWRGXLDEJZ-RMKNXTFCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 279.75, ALogP 3.18, HBA 3, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)nn1-c1ccc(F)c(Cl)c1)Nc1cccc2[nH]ncc12
InChIKey: GFJOMSGFVKMDDG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 452.8, ALogP 4.88, HBA 4, HBD 3, PSA 87.63, QED 0.39
Compound (SMILES): O=C(NO)[C@H](CCCCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: LLDNEJXFPFQOOV-OAHLLOKOSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Ac-LGK(TFA)-AMC as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 352.39, ALogP 2.74, HBA 4, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): C[C@H](C(=O)N[C@@H](CO)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: BFBBQPJSLMYFRS-KKSFZXQISA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 353.46, ALogP 3.82, HBA 3, HBD 2, PSA 58.56, QED 0.76
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)c(O)c2O
InChIKey: SOUISYZFHQMZEL-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 505.94, ALogP 4.99, HBA 6, HBD 3, PSA 120.77, QED 0.3
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cc(F)ccc2n1-c1cccc(S(C)(=O)=O)c1
InChIKey: NECJQZONAPGIJP-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 451.49, ALogP 2.99, HBA 9, HBD 2, PSA 139.58, QED 0.47
Compound (SMILES): COC(=O)C(c1ccc(F)cc1Cl)n1ccc2c(NC(=O)C(F)(F)F)cccc21
InChIKey: SWUKMWJHAUGHRG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.77, ALogP 4.7, HBA 4, HBD 1, PSA 60.33, QED 0.48
Compound (SMILES): CC/C=N/NC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: FDSBQIFQZRAHLT-UDWIEESQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 2.74, HBA 3, HBD 2, PSA 70.56, QED 0.64
Compound (SMILES): NC(=O)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: VPHSDPRMROWNQI-APGJSSKUSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human V1bR expressed in African green monkey COS-1 cells assessed as increase in intracellular calcium response by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 938.06, ALogP -6.23, HBA 15, HBD 13, PSA 384.95, QED 0.04
Compound (SMILES): O=C(Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3cccc4cc(S(=O)(=O)[O-])ccc34)cc2)cc1)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3cccc4cc(S(=O)(=O)[O-])ccc34)cc2)cc1.[Na+].[Na+]
InChIKey: KNMSYSRAKSNCIU-UHFFFAOYSA-L
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to recombinant FGF1 (unknown origin) transformed in Escherichia coli BL21(DE3) pLysS cells assessed as dissociation constant by fluorescence spectrophotometry based Stern-Volmer method
Measurement: Kd = 10100 nM (pChEMBL 5)
Descriptors: MW 948.99, ALogP 9.14, HBA 9, HBD 8, PSA 266.27, QED 0.05
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc2ccncc2c1
InChIKey: INAYPZUSMYMORJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 326.32, ALogP 2.59, HBA 6, HBD 0, PSA 77.74, QED 0.47
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5ccccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: KIUWWCSNFRFIAX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 538.02, ALogP 6.59, HBA 6, HBD 1, PSA 80.73, QED 0.27
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)Nc2ccc(-c3cccc(Cl)c3)nn2)cc1
InChIKey: JFVMDNCXMKAMMN-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of mouse liver mitochondrial KMO by measuring the 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 388.88, ALogP 3.66, HBA 5, HBD 1, PSA 75.19, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UVANXQCKVNTXEK-XZWSDGMCSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 2977.56
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C#CCOc2ccc(Cl)cc2Cl)cc1O
InChIKey: LJUIXNVVYGRBTI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 395.2, ALogP 2.34, HBA 5, HBD 3, PSA 108.75, QED 0.67
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1-c1noc(=O)[nH]1
InChIKey: DZAOTDUJXDMXSW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 415.4, ALogP 5.5, HBA 4, HBD 1, PSA 71.78, QED 0.42
Compound (SMILES): COc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIKey: PYRBVSSGYYZEKF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 479.61, ALogP 4.16, HBA 9, HBD 1, PSA 86.72, QED 0.6
Compound (SMILES): C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(C3CC3)c2)no1
InChIKey: NYONYGNTNUHVRS-VIFPVBQESA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 406.37, ALogP 3.25, HBA 7, HBD 1, PSA 98.73, QED 0.7
Compound (SMILES): Fc1ccccc1-c1cncc2[nH]c(-c3n[nH]c4ncc(-c5cn[nH]c5)cc34)cc12
InChIKey: LEQYRHNUHDRIIG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.4, ALogP 4.7, HBA 4, HBD 3, PSA 98.93, QED 0.4
Compound (SMILES): Cn1c(-c2csc(N/N=C\c3cccs3)n2)nc2ccccc21
InChIKey: UXINAGXJFWRXSX-MFOYZWKCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using ATF-2 as substrate after 1 hr by radiometric based ELISA
Measurement: IC50 = 773.24 nM (pChEMBL 6.110000133514404)
Descriptors: MW 339.45, ALogP 4.2, HBA 7, HBD 1, PSA 55.1, QED 0.45
Compound (SMILES): CCOC(=O)C(NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)cc1)C(=O)OCC
InChIKey: OXYZIWXCDHFNHR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 470.31, ALogP 3.11, HBA 6, HBD 3, PSA 126.59, QED 0.4
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(F)c3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F
InChIKey: GTVJOWDGJWXYIM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR d746-750 mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 582.54, ALogP 5.05, HBA 9, HBD 2, PSA 131.75, QED 0.15
Compound (SMILES): Cn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3ccc(F)c(Cl)c3)cccc21
InChIKey: DFTJYYKLPAVHKL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 454.94, ALogP 5.17, HBA 5, HBD 2, PSA 76.77, QED 0.45
Compound (SMILES): CN1Cc2c(noc2-c2onc(-c3ccccc3)c2C(F)(F)F)-c2ccc(CN3CC(C(=O)O)C3)cc21
InChIKey: XBNGANQQLGHIQK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 510.47, ALogP 5.15, HBA 7, HBD 1, PSA 95.84, QED 0.39
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccccc1Cl)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIKey: DFUITNOBMBNHBF-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 544.08, ALogP 6.41, HBA 5, HBD 3, PSA 99.77, QED 0.18
Compound (SMILES): N#CCCN1C(=O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: XDDWLXGEQFTMIY-PPJWLVRDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells luciferase reporter gene assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 663.59, ALogP 5.24, HBA 5, HBD 0, PSA 98.55, QED 0.31
Compound (SMILES): O=C(CCCCCN1CCC2c3ccccc3NC2C1)Nc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIKey: VFERHOUHYWLGSW-YYDJUVGSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE by Ellman's method
Measurement: IC50 = 153.25 nM (pChEMBL 6.820000171661377)
Descriptors: MW 559.71, ALogP 6.12, HBA 6, HBD 2, PSA 79.26, QED 0.25
Compound (SMILES): Nc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3cccc4ccccc34)n2)c1
InChIKey: TVGARVGSBADEQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 541.66, ALogP 4.65, HBA 9, HBD 3, PSA 127.3, QED 0.19
Compound (SMILES): CN1CCN(c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N)c6)nc45)nc23)CC1
InChIKey: IXSGBAKLPUIEES-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 426.49, ALogP 2.29, HBA 8, HBD 3, PSA 128.53, QED 0.4
Compound (SMILES): COc1ccc2c(c1)sc1nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)no4)cc3)cn12
InChIKey: FJXCIAYHXLKDAY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin)
Measurement: IC50 = 20.52 nM (pChEMBL 7.690000057220459)
Descriptors: MW 461.55, ALogP 6.15, HBA 7, HBD 2, PSA 93.69, QED 0.33
Compound (SMILES): CCc1cc(-c2ncnc3[nH]ccc23)ccc1CNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: HLMXUJQCTXEWMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using fluorescein-labeled polyGAT peptide substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 412.54, ALogP 5.41, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): NC(=O)C1CN(Cc2ccc(OCc3cccc(F)c3)cc2)C1
InChIKey: QOQACFGOKQPMGX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.32, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): COc1cc(-c2nc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CCCCC3)co2)ccn1
InChIKey: AHNTYFBQZDKVJT-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 505.54, ALogP 3.36, HBA 11, HBD 1, PSA 131.88, QED 0.41
Compound (SMILES): O=C(NCCN1CCOCC1)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1
InChIKey: ONDZOPXWIPDCJB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.9, ALogP 3.25, HBA 5, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)C#Cc2ccccc2)cc1
InChIKey: HZTQMHOPSAEKFO-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 220.27, ALogP 3.23, HBA 1, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ncc(N3CCN(C(=O)OC(C)(C)C)CC3)s2)c1
InChIKey: HVAWQHDMHMNOAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.56, ALogP 3.58, HBA 7, HBD 2, PSA 103.87, QED 0.67
Compound (SMILES): CSc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: IBVNIPPBTCWYJG-DEOSSOPVSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 555.73, ALogP 6.48, HBA 6, HBD 3, PSA 99.77, QED 0.13
Compound (SMILES): COc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccc(C)cc43)C(c3cccc(OC)c3OC)C2)cc1
InChIKey: GHUKOCSKOBZMAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 501.54, ALogP 4.31, HBA 8, HBD 0, PSA 95.5, QED 0.37
Compound (SMILES): CCCCCOC(=O)CC(CSP(=O)([O-])OCC[N+](C)(C)C)C(=O)OCCCCC
InChIKey: FUUZGOMMSPOLEK-UHFFFAOYSA-N
Target: 1-phosphatidylinositol phosphodiesterase (SINGLE PROTEIN), Bacillus cereus
UniProt: P14262
Assay: Inhibition of Bacillus cereus phospholipase C using L-alpha-phosphatidylcholine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 469.58, ALogP 3.38, HBA 8, HBD 0, PSA 101.96, QED 0.13
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(OC)c3)CC2)nc1-c1ccccc1
InChIKey: OKDKJGDJLWWHHY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 84.65 nM (pChEMBL 7.070000171661377)
Descriptors: MW 511.6, ALogP 2.73, HBA 9, HBD 1, PSA 127.95, QED 0.38
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccccc2o1
InChIKey: FHTQWEHAVYFMHP-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 0.3467 nM (pChEMBL 9.460000038146973)
Descriptors: MW 425.51, ALogP 3.56, HBA 6, HBD 1, PSA 88.58, QED 0.49
Compound (SMILES): COc1c(OCCN(C)C)cc2oc3cc(OCCN(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIKey: GDKJQUZJRZMEPI-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGAM1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 552.71, ALogP 5.56, HBA 8, HBD 1, PSA 84.61, QED 0.22
Compound (SMILES): COc1ncc(-c2c(C)cc(C(=O)NC3(C#N)CC3)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12
InChIKey: LTKVVPGPRHSKJG-MZSJJGOWSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between exogenous LDL and HDL in 2% human serum
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 801.71, ALogP 9.85, HBA 5, HBD 2, PSA 107.35, QED 0.18
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C(N)=O)(C5)O3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: GDNWDAGZICVGMJ-UXEZOSIOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor by scintillation counting method
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 427.54, ALogP 3.47, HBA 5, HBD 3, PSA 102.01, QED 0.67
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(I)ccc1OC(F)F)c1cnn2cccnc12
InChIKey: PPDRYWDVANCHFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 496.21, ALogP 3.58, HBA 6, HBD 2, PSA 97.2, QED 0.41
Compound (SMILES): N#Cc1ccc(Nc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIKey: TUFFINIHFZRIKU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as reduction in pheophorbide A efflux measured after 2 hrs by flow cytometry
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 348.41, ALogP 5.43, HBA 4, HBD 1, PSA 61.6, QED 0.53
Compound (SMILES): C[Si](C)(CN1CCCCC1)c1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl
InChIKey: RKZJXRSLSSVUNT-DSPABWSOSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 485.74
Compound (SMILES): CNc1cccc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)c1
InChIKey: VDKLUQBZRIEHKE-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 173.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 416.53, ALogP 4.51, HBA 6, HBD 2, PSA 73.39, QED 0.64