lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)n1
InChIKey: GODSKFGHFQEEDW-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 345.7, ALogP 4.12, HBA 4, HBD 0, PSA 48.42, QED 0.78
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCc2ccc3ccccc3c2)[C@@H](O)[C@H]1O
InChIKey: TUHCRFRNLDEZQO-QTQZEZTPSA-N
Target: Glycine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14749
Assay: Inhibition of N-terminal His-tagged human recombinant Glycine-N-methyltransferase (1 to 295 residues) expressed in Escherichia coli using glycine and SAM as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 423.5, ALogP 2.11, HBA 9, HBD 3, PSA 119.31, QED 0.45
Compound (SMILES): COC(=O)/C=C/c1ccncc1-c1ccc2ccccc2c1
InChIKey: CLTKUUYVEZUTQF-CMDGGOBGSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 289.33, ALogP 4.09, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): Clc1cccc2c(-c3ccc4ccccc4n3)c[nH]c12
InChIKey: AWTMJETYFCPQFG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 278.74, ALogP 5.04, HBA 1, HBD 1, PSA 28.68, QED 0.52
Compound (SMILES): O=C(O)c1ccc2oc3cccc(Cl)c3c(=O)c2c1
InChIKey: ZFJSUNQTRYLLMH-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 274.66, ALogP 3.3, HBA 3, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): N[C@@H](Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1)C(=O)O
InChIKey: PVRNNKZLXJIKKA-AWEZNQCLSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration 9 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 359.77, ALogP 2.2, HBA 7, HBD 2, PSA 116.15, QED 0.69
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc3cccc(F)c23)n[nH]1
InChIKey: CNQINLDSXMBRHJ-JTQLQIEISA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 396.4, ALogP 3.9, HBA 7, HBD 3, PSA 104.3, QED 0.45
Compound (SMILES): Cc1cc(O)cc2c1O[C@](C)(CC/C=C/C(=O)O)CC2
InChIKey: VRECAFPEBBTLMN-LLCTXKFZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 276.33, ALogP 3.21, HBA 3, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): COc1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)CCCC2
InChIKey: PKJAFZBRNFLMBT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 326.4, ALogP 3.16, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)cc1F
InChIKey: LULXJCXWYIGVOU-MAUKXSAKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 462.34, ALogP 5.23, HBA 4, HBD 1, PSA 42.74, QED 0.53
Compound (SMILES): CC(=O)Nc1cccc(-c2n[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)c1
InChIKey: LEHDQJMFXABVJA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 360.37, ALogP 3.66, HBA 5, HBD 4, PSA 111.13, QED 0.42
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(-c3cn(C)c4ncnc(N)c34)cc2)c(=O)c(-c2ccc(F)cc2)c1
InChIKey: VFEZANCUVFZYLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 496.55, ALogP 5.02, HBA 7, HBD 2, PSA 107.83, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C\c2ccccc2)cc1
InChIKey: UCTQYHNHFBXNSN-YBEGLDIGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 303.34, ALogP 1.1, HBA 4, HBD 2, PSA 101.62, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3cccc(Cl)c13)N(C=O)CC2
InChIKey: HQKSIBDTUDMGIV-SFHVURJKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 384.86, ALogP 4.14, HBA 3, HBD 1, PSA 54.56, QED 0.67
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)O)c2Br)c1=O
InChIKey: ZVBHZDPQGFCOJI-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.34, ALogP 1.47, HBA 7, HBD 2, PSA 110.56, QED 0.63
Compound (SMILES): O=C(O)c1cc2cc(-c3ccccc3F)c(O)cc2oc1=O
InChIKey: AURLBLPCECMPLX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 300.24, ALogP 3, HBA 4, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): CN(C(=O)c1ccc(N(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HLASIBRBPBFFOG-LJAQVGFWSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 assessed as hydrolysis of KSIINFEKL to SIINFEKL measured after 2 hrs by LC-MS analysis
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 542.66, ALogP 4.89, HBA 4, HBD 1, PSA 94.99, QED 0.29
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: VAOXNKVUDSXJMW-CVGILMMLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 806.97, ALogP 3.88, HBA 6, HBD 8, PSA 221.39, QED 0.04
Compound (SMILES): O=C(O)[C@H](O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1
InChIKey: QBXHWIJRVQBXEF-HTAPYJJXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 119.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 557.49, ALogP 4.83, HBA 5, HBD 2, PSA 104.14, QED 0.4
Compound (SMILES): Cc1ccc2c(-c3ccnc(N(C)C)n3)cnn2n1
InChIKey: PLILZTCHKQJCIK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 254.3, ALogP 1.56, HBA 6, HBD 0, PSA 59.21, QED 0.69
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)c(=O)c2ccccc21
InChIKey: RZPXOJVZWMHFSK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using kynuramine as substrate measured for 30 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 347.2, ALogP 4.1, HBA 3, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): CC(=O)N1CCN(c2cccc(Nc3ncc4c(n3)-c3sc(N)nc3CC4)c2)CC1
InChIKey: OZPGXTWXUQVREL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 421.53, ALogP 2.69, HBA 8, HBD 2, PSA 100.27, QED 0.67
Compound (SMILES): CCC(=O)N1CCC(=CC#Cc2cc(C)c(Oc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)CC1
InChIKey: QATHXYFKHKJGBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation into cDNA measured after 1 hr by ELISA
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 491.6, ALogP 5.81, HBA 6, HBD 1, PSA 91.14, QED 0.45
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)CN(C(=O)C1CCO1)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: UMGNIRMNYZUZHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900). Various concentrations of test ligands in 0.1 microlitres DMSO were dispensed to assay plates using an Echo acoustic dispenser. Two pre-mixes were prepared and incubated for 1 h at room temp in the dark. Pre-mix 1 comprised 100 nM Protein (Biotinylated HN-Avi-MBP-TCS-hRORÎ³ (258-518)) and 60 nM Streptavidin APC in assay buffer, 50 mM MOPS pH7.4, 50 mM KF, 0.003% (w/v) CHAPS, 10 mM DTT and 0.01% (w/v) BSA and pre-mix 2 comprised 160 nM biotinylated SRC-1 peptide (NCOA1-677-700) and 20 nM Europium-W8044 labelled Streptavidin in assay buffer. Five microlitres of pre-mix 2 was dispensed to assay plates containing 0.1 microlitres of test compound and was incubated for 15 minutes prior to adding five microlitres of pre-mix 1. Plates were incubated at room temperature for 1 hour in the dark, prior to reading in a Pherastar multi-mode plate reader using HTRF filter set (ex 320, em 612 and 665). The FRET signal at 665 nm was divided by the signal at 612 nm and multiplied by 10,000 to generate a signal ratio value for each well. The raw data was transformed to % effect using the equation:Compound % effect=100*[(Xâmin)/(maxâmin)],where X represents the normalized value for the compound based on the Min (vehicle) and Max (reference compound) inhibition control.
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 581.49, ALogP 2.72, HBA 6, HBD 3, PSA 125.04, QED 0.45
Compound (SMILES): O=C(O)CCCNC(=O)c1ccc2c(C(F)(F)F)c(O[C@H]3CC[C@@H](C(F)(F)F)CC3)ccc2c1
InChIKey: YJDUFQKFQCNBLQ-IYBDPMFKSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX assessed as reduction in LPA formation using FS-3 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 491.43, ALogP 5.95, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)N4CCOCC4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: FRCWLLQJBMPIAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 606.59, ALogP 4.16, HBA 9, HBD 2, PSA 136.79, QED 0.32
Compound (SMILES): CNC(=O)c1cc(-c2ccoc2)n(-c2ccc(Cl)cc2)n1
InChIKey: AMNMPECSPVVAHI-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 301.73, ALogP 3.15, HBA 4, HBD 1, PSA 60.06, QED 0.81
Compound (SMILES): COc1cccc(N2CCN(CCCCn3c(=O)oc4ccccc4c3=O)CC2)c1
InChIKey: UWQPVHXTQFWYAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 409.49, ALogP 2.57, HBA 7, HBD 0, PSA 67.92, QED 0.56
Compound (SMILES): Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@@H](CO)C(=O)O)cc2Cl)cccc1-c1cccc2c1CCN2CCCN1CCC(O)CC1
InChIKey: FKODCVGKHVQGDS-QNGWXLTQSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 740.3, ALogP 5.48, HBA 10, HBD 4, PSA 151.41, QED 0.12
Compound (SMILES): CC1(C)[C@H](O)C[C@@H]1Nc1nc(NCc2cnccc2C(F)(F)F)ncc1C#N
InChIKey: QHLWNCNFYOUHJB-UONOGXRCSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 392.39, ALogP 2.95, HBA 7, HBD 3, PSA 106.75, QED 0.72
Compound (SMILES): COc1cccc(CCn2c3c(c4c(O)cccc42)C(=O)c2ccccc2-3)c1
InChIKey: YCDWMFFYKRLDQW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki1 for inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 369.42, ALogP 4.81, HBA 4, HBD 1, PSA 51.46, QED 0.49
Compound (SMILES): Cl.Nc1cnn(Cn2ccc(C(=O)Nc3ccc(Br)cc3)n2)c1
InChIKey: NQYMXLPIZIZOLT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.2, ALogP 2.18, HBA 6, HBD 2, PSA 90.76, QED 0.75
Compound (SMILES): COC(=O)CCNC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: TXCAPEKRDSTPOS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 incubated for 2 hrs
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 434.88, ALogP 4.47, HBA 6, HBD 2, PSA 93.21, QED 0.34
Compound (SMILES): CC1(c2ccccc2)CCN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CC1
InChIKey: CXKLSQBNZASBCG-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 3388 nM (pChEMBL 5.46999979019165)
Descriptors: MW 369.47, ALogP 2.34, HBA 3, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): CC1(C)C=C(c2csc3cc(-c4ccc(-c5cn[nH]c5)cc4O)nnc23)CC(C)(C)N1
InChIKey: ZEZSKTLJQHOQSU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 431.57, ALogP 5.39, HBA 6, HBD 3, PSA 86.72, QED 0.4
Compound (SMILES): CNc1ccc(C2OB(O)c3ccccc32)cc1
InChIKey: HDZYUBJLIWKDBR-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 239.08
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: XIFNUJGCEUHUFQ-YTTGMZPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 555.63, ALogP 6.14, HBA 4, HBD 3, PSA 110.52, QED 0.19
Compound (SMILES): COc1c(-c2ccc(F)cc2Cl)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
InChIKey: KIOCTJLIWVAJNR-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 517.94, ALogP 5.87, HBA 4, HBD 2, PSA 92.7, QED 0.32
Compound (SMILES): COc1ccc(N2CCC(C(=O)N[C@H]3C[C@@H](N=C=S)C3)CC2)cc1
InChIKey: UPBLMIOZZPOEAD-GASCZTMLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 345.47, ALogP 2.66, HBA 5, HBD 1, PSA 53.93, QED 0.66
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)N2CCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: NUNIZFZGKPNEMD-NHPFZIKMSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human proteasome subunit beta-5i chymotrypsin like activity using SUC-ANW-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 246.3 nM (pChEMBL 6.610000133514404)
Descriptors: MW 550.66, ALogP 2, HBA 6, HBD 3, PSA 129.37, QED 0.35
Compound (SMILES): O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)c1csc(-c2ccccc2)n1
InChIKey: LVHIVLYJQXXIIN-HNNXBMFYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 390.47, ALogP 2.86, HBA 7, HBD 1, PSA 75.42, QED 0.58
Compound (SMILES): O=C(Nc1cc2c(cn1)[nH]c1cc(F)ccc12)C1CC1
InChIKey: SVSUIWCFAOGVGC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.28, ALogP 3.2, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): Fc1ccccc1-c1nnc(S)[nH]1
InChIKey: UOUUROSHCZTVFN-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 1296.73 nM (pChEMBL 5.889999866485596)
Descriptors: MW 195.22, ALogP 1.9, HBA 3, HBD 2, PSA 41.57, QED 0.68
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2c1
InChIKey: UYUKGVMPADBCHE-CVRXJBIPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 481.35, ALogP 4.12, HBA 6, HBD 2, PSA 72.84, QED 0.53
Compound (SMILES): N=C(N)Cc1ccc(CNC(=O)c2ccc3nncn3c2)cc1
InChIKey: UVHMKSXLPYZERP-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 2015 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.35, ALogP 1.14, HBA 5, HBD 3, PSA 109.16, QED 0.48
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)CN(C(C)=O)[C@@H]2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: WUZNZQZEJJUMBN-SFHVURJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 538.47, ALogP 3.83, HBA 5, HBD 2, PSA 103.78, QED 0.56
Compound (SMILES): CC(C)CC1C(=O)N(Cc2ccc(C(=O)NO)cc2)C(=O)N1Cc1ccccc1
InChIKey: GWMOUFHRAZEVTP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 129.2 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.46, ALogP 3.18, HBA 4, HBD 2, PSA 89.95, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(C=C(C)C)cc43)cc2)cc1
InChIKey: IMFPXWNHDCAGBE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 516.71, ALogP 6.08, HBA 4, HBD 1, PSA 66.48, QED 0.37
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIKey: QTXRBYGCEKYZNF-ADKRDUOOSA-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 [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 716, ALogP 10.82, HBA 3, HBD 1, PSA 66.84, QED 0.2
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2cc(F)ccc2F)C3)CC1
InChIKey: IRTOMJUULLEAFZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at europium-labeled human RORgammat LBD assessed as induction of XL665-labeled co-activator SRC1 recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 478.57, ALogP 2.37, HBA 4, HBD 0, PSA 64.17, QED 0.66
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@@H]21)c1cccs1
InChIKey: SVODCKBJAYKLJL-QFBILLFUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 372.49, ALogP 3.09, HBA 5, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(I)ccc2OC1C(F)(F)F
InChIKey: OPOOLSURVZPHRO-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.05, ALogP 3.23, HBA 3, HBD 0, PSA 52.37, QED 0.43
Compound (SMILES): OB1OC(c2c[nH]c3ccccc23)c2ccccc21
InChIKey: AJYWBSJZHOOMAC-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.08
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccc(OCc2ccccc2)cc1
InChIKey: WUPBOIFEUCRROC-HKBQPEDESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 541.69, ALogP 5.88, HBA 4, HBD 2, PSA 87.74, QED 0.28
Compound (SMILES): CC1=C(C#N)C(O)=NC(=O)/C1=C\c1ccc(-c2ccccc2)o1
InChIKey: SNLNUUWCOAPJED-ZROIWOOFSA-N
Target: Serine/threonine-protein kinase Nek6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC98
Assay: Inhibition of NEK6 (unknown origin) using ULight-p70 S6K peptide as substrate incubated for 90 mins by LANCE Ultra kinase assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 304.3, ALogP 3.67, HBA 3, HBD 1, PSA 86.59, QED 0.86
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)CO)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: CQKIVDCRBHMZPD-DOUCWQNDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 26.96 nM (pChEMBL 7.570000171661377)
Descriptors: MW 516.76, ALogP 6.71, HBA 4, HBD 2, PSA 83.83, QED 0.41
Compound (SMILES): COc1cc(Cl)c(Cl)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: YIEWGQHWJYPOCX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.38, ALogP 5.02, HBA 6, HBD 0, PSA 74.08, QED 0.55
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OC/C=C/COc3cccc2c3)cc1OC
InChIKey: QGOZUOJTJYDDMS-YBMMQTEXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 727.9, ALogP 8.01, HBA 9, HBD 0, PSA 101.99, QED 0.17
Compound (SMILES): Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(-c3n[nH]c(=O)o3)cc(=O)n(C3CC3)c12
InChIKey: PXIYUDQXPCQEAR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG after 60 mins by scintillation counting method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 425.46, ALogP 2.44, HBA 7, HBD 2, PSA 110.15, QED 0.66
Compound (SMILES): CCc1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1OC
InChIKey: ZJKGVLVEIMGMIE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 443.57, ALogP 4.29, HBA 7, HBD 0, PSA 83.31, QED 0.57
Compound (SMILES): CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccnc(OCCOCCOCCOCCn4cc(COCCOCCCCCC[C@@H](C)C5CC[C@H]6[C@@H]7CC=C8C[C@@H](O)CC[C@]8(C)[C@H]7CC[C@]56C)nn4)c3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIKey: OPRLHPAMAZEBBO-BXSLSLRRSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1192.06
Compound (SMILES): CNC(=O)c1cc(-c2ccc(NC(=O)[C@H](O)c3cc(F)cc(F)c3)cc2C)cnc1N
InChIKey: XMJPZNCMRRFABT-LJQANCHMSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.42, ALogP 2.95, HBA 5, HBD 4, PSA 117.34, QED 0.5
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccncc3-c3cnn(C)c3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: SNGVAOYGLVPBCQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 540.56, ALogP 4.56, HBA 9, HBD 1, PSA 113.04, QED 0.32
Compound (SMILES): C=C(C)C(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)c(C(N)=O)n1N
InChIKey: DTLMCRKZNDQUTL-FQEVSTJZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.59, ALogP 3.2, HBA 7, HBD 3, PSA 149.23, QED 0.33
Compound (SMILES): Cl.O=C(N[C@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1c[nH]c2cccnc12
InChIKey: IFLBUEPQDGJBAQ-AXAAGYIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from mu opioid receptor (unknown origin) expressed in CHO cell membranes incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 484.56, ALogP 2.41, HBA 6, HBD 4, PSA 110.71, QED 0.42
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(NS(=O)(=O)c4ccccc4)cc3oc2=O)c1
InChIKey: ZFOLEABRHPFKAG-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 17600 nM (pChEMBL 4.75)
Descriptors: MW 506.58, ALogP 5.14, HBA 6, HBD 3, PSA 125.71, QED 0.28
Compound (SMILES): COC[C@H](C)n1c(C2CCOCC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21
InChIKey: HYPXHDJBILNWLI-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 450.54, ALogP 4.97, HBA 8, HBD 0, PSA 84.43, QED 0.41
Compound (SMILES): CCOCc1cnc(O[C@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cn1
InChIKey: FVIHLKFGYOKIDE-FVQHAEBGSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 421.52, ALogP 2.12, HBA 7, HBD 1, PSA 110.3, QED 0.73
Compound (SMILES): Cc1cc(F)ccc1OCc1cccc(C(=O)O)c1
InChIKey: QJFQUIGPQWZZMM-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 260.26, ALogP 3.41, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CC(=O)Nc1cc(C(=O)Nc2cncc(OCC3CCN(Cc4ccc(F)cc4)CC3)c2)ccn1
InChIKey: IGURROANDGIDJI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 477.54, ALogP 4.12, HBA 6, HBD 2, PSA 96.45, QED 0.51
Compound (SMILES): Cc1nc2c3cc(-c4ccc(NS(C)(=O)=O)cc4)c(Cl)cc3[nH]c(=O)n2n1
InChIKey: NQCMHKQAMJRWNA-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 403.85, ALogP 2.57, HBA 6, HBD 2, PSA 109.22, QED 0.55
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2nc13
InChIKey: XEVSZKHCEQKQQL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 560.54, ALogP 4.08, HBA 8, HBD 2, PSA 136.06, QED 0.31
Compound (SMILES): Fc1cc2c(-c3ccc4c(-c5nccs5)cccc4n3)c[nH]c2c(F)c1F
InChIKey: JTDBZHLRXRQETN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.38, ALogP 5.92, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): N#CCn1cc(-n2c(-c3ccc(CO)o3)cc3cnc4[nH]ccc4c32)cn1
InChIKey: LEZRCXPZFMLICL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 358.36, ALogP 2.98, HBA 7, HBD 2, PSA 108.59, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)cn2)CC1
InChIKey: YNGWEWBJFQRFCH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 463.9, ALogP 4.78, HBA 7, HBD 2, PSA 69.21, QED 0.56
Compound (SMILES): Cn1c(Cc2nn(CCCO)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: HDAVYAJNOJTKBR-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 533.44, ALogP 3.54, HBA 9, HBD 2, PSA 114.93, QED 0.32
Compound (SMILES): O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIKey: VAWBWOQZJQZGBC-FQEVSTJZSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to L19-IL2 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 376.39, ALogP 3.89, HBA 2, HBD 3, PSA 82.19, QED 0.49
Compound (SMILES): CC(C)c1cc(O)c2c(c1)[C@H](O)C[C@H]1C(C)(C)CCC[C@]21C
InChIKey: NWCLNHHNODGTCU-SYNHAJSKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 302.46, ALogP 5.04, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cccnn3)ncc2Cl)c1
InChIKey: XBUASUBEROZIQU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 1561 nM (pChEMBL 5.809999942779541)
Descriptors: MW 366.73, ALogP 4.43, HBA 6, HBD 2, PSA 75.62, QED 0.71
Compound (SMILES): CC(C)CC(=O)N1CC(C(N)=O)Oc2ccccc21
InChIKey: XDCZQBOBAHSWEH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 262.31, ALogP 1.31, HBA 3, HBD 1, PSA 72.63, QED 0.89
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)SCC(=O)N5)CO3)c2n1
InChIKey: ASSSIFUQVIZHMH-LBDOCTSOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 501.54, ALogP 1.65, HBA 10, HBD 3, PSA 127.72, QED 0.44
Compound (SMILES): O=C(Nc1c(O)c2ccc(O)cc2oc1=O)c1cccc(CCC2CC2)c1
InChIKey: UOAFPCQOHXMWQD-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 365.39, ALogP 3.8, HBA 5, HBD 3, PSA 99.77, QED 0.6
Compound (SMILES): CN(C)c1ccc(C2OB(O)c3ccccc32)cc1
InChIKey: FGWIPVZZFGHNIN-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 253.11
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc3cccc(C)c23)n[nH]1
InChIKey: AZCHQQLGTDJHFL-ZDUSSCGKSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.45, ALogP 4.67, HBA 6, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): CCCCc1oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: YTQQQNNQKYHNTC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 636.83, ALogP 8.62, HBA 6, HBD 1, PSA 88.85, QED 0.08
Compound (SMILES): OC1CCN(Cc2ccc3snc(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)c3c2)C1
InChIKey: LERWKAOUKYUMHL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 250.7 nM (pChEMBL 6.599999904632568)
Descriptors: MW 494.02, ALogP 5.7, HBA 7, HBD 2, PSA 66.85, QED 0.37
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(F)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: DOXKACRKTSDDLU-BNZUBNTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 580.74, ALogP 6.84, HBA 5, HBD 1, PSA 42.96, QED 0.32
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(C(F)(F)F)cc3)cccc21
InChIKey: BSDQBDUBBNFFQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 361.43, ALogP 5.21, HBA 2, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): CC(C)C(Cc1noc(=O)[nH]1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: WEAYZKPNDZSMGX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 393.42, ALogP 3.99, HBA 4, HBD 2, PSA 91.75, QED 0.54
Compound (SMILES): N#Cc1nc2cccc(Cl)c2s1
InChIKey: CEJBBOFZPWCAHI-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 194.65, ALogP 2.82, HBA 3, HBD 0, PSA 36.68, QED 0.65
Compound (SMILES): COc1ccc(CSS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: SJBOKLOBSYZREV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: IC50 = 488.2 nM (pChEMBL 6.309999942779541)
Descriptors: MW 308.42, ALogP 3.63, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(C)c3ccccc3)ccc12
InChIKey: UNTCPDVLMRWXFU-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 294.35, ALogP 4.28, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): CCn1c(Sc2ccc(F)cc2)cc(=O)n(O)c1=O
InChIKey: RODKQXMXHYNASN-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89 endonuclease activity using 60 bp dsDNA substrate incubated for 30 mins by ELISA-based biochemical assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 282.3, ALogP 1.56, HBA 6, HBD 1, PSA 64.23, QED 0.69
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccoc1
InChIKey: XWYNJEVIYLYICV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation into template
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 558.66, ALogP 4.74, HBA 9, HBD 2, PSA 147.37, QED 0.31
Compound (SMILES): O=C(CCCCCONC(=O)c1cnc2ccccc2n1)NO
InChIKey: LUTFGXARJQOWLQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal GST-fusion tagged HDAC2 expressed in baculovirus infected insect cells using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 90 mins by fluorimetry
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 318.33, ALogP 1.36, HBA 6, HBD 3, PSA 113.44, QED 0.38
Compound (SMILES): c1ccc(-c2ccnc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIKey: UEUQOXXOKFHGKW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 347.42, ALogP 5.75, HBA 3, HBD 0, PSA 30.71, QED 0.42
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)c([C@@H](C)c2cccc(F)c2)o1
InChIKey: LJJMRTNFVUMONC-RCBQFDQVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.44, ALogP 2.96, HBA 4, HBD 3, PSA 91.57, QED 0.73
Compound (SMILES): CC(C)Oc1ccc(NS(=O)(=O)c2cccc(-c3n[nH]c4cc(F)ccc34)c2)cc1
InChIKey: KAYPPNDWFLSCBV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 425.49, ALogP 4.96, HBA 4, HBD 2, PSA 84.08, QED 0.46
Compound (SMILES): CSc1nc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3Br)cc2)c(-c2ccc(F)cc2)o1
InChIKey: OZNDXTVFYBRFIJ-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: Inhibition of HIPK4 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 553.41, ALogP 6.9, HBA 7, HBD 1, PSA 82.18, QED 0.23