lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Nc1sc(C(=O)c2ccc(Cl)s2)c(N)c1C(N)=O
InChIKey: LBPSWYWGZMHCAU-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 343.86, ALogP 3.2, HBA 6, HBD 3, PSA 98.21, QED 0.73
Compound (SMILES): Fc1ccc(Cn2nnc3c(Br)cccc32)c(Cl)c1
InChIKey: WLMLLCOGJVMWHZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 340.58, ALogP 4.03, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CC5CCC(C4)C5(F)F)ncc3Cl)ccc21
InChIKey: MJCXMDHFAYSKJA-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 506.99, ALogP 4.17, HBA 8, HBD 2, PSA 88.21, QED 0.52
Compound (SMILES): CCC(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: OSCKRJSVFBISNB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 peptide as substrate incubated for 1 hr by LanthaScreen assay
Measurement: IC50 = 29.24 nM (pChEMBL 7.53000020980835)
Descriptors: MW 488.47, ALogP 5.97, HBA 5, HBD 1, PSA 76.88, QED 0.32
Compound (SMILES): Nc1n[nH]c2ccc(NC(=O)c3cccc(Cl)c3Cl)cc12
InChIKey: GFXUFZUGARXRDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 321.17, ALogP 3.7, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): CC(C)C[C@@H](N)c1nc2cc(-c3ncnc4[nH]ccc34)ccc2[nH]1
InChIKey: GWVLDODZZDWNGK-CYBMUJFWSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP) and test compounds in assay buffer (10 mM Tris-HCL pH 7.4, 10 mM MgCl2, 0.01% Tween-20 and 1.0 mM DTT). The reactions were initiated by the combination of bacterially expressed, GST-Xa-hAAK1 with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 μl of 35 mM EDTA buffer to each sample. The reactions were analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to EDTA quenched control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays are ATP, 22 μM; (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2, 1.5 μM; GST-Xa-hAAK1, 3.5 nM; and DMSO, 1.6%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 320.4, ALogP 3.55, HBA 4, HBD 3, PSA 96.27, QED 0.54
Compound (SMILES): Cc1ccc2nc(C(c3ccccc3F)c3ccccc3F)n(C)c2c1
InChIKey: AICGPUMOBKFHNT-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.4, ALogP 5.34, HBA 2, HBD 0, PSA 17.82, QED 0.49
Compound (SMILES): O=C(NCC1CCCC(F)(F)C1)c1c(Cl)ccc2nc(N3CC[C@@H](F)C3)ccc12
InChIKey: JWYYLBNLUIBSIN-ARLHGKGLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye and BzATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 425.88, ALogP 4.99, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC(C)(C)c1ccccc1
InChIKey: WWIMIFYGLUIOSA-XNFLFYSQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 823.85, ALogP 3.88, HBA 11, HBD 7, PSA 280.21, QED 0.03
Compound (SMILES): COc1ccc(CC(=O)N/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: HGVXUENDHRTHPJ-FYJGNVAPSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 24 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.38, ALogP 3.25, HBA 4, HBD 2, PSA 70.92, QED 0.56
Compound (SMILES): Cc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC1=CC(=O)c2ccccc2C1=O
InChIKey: RPRIAFHCOMFRRL-HSZRJFAPSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 4.1, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): CC(=O)N[C@H]1CCNC(=O)C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HXASEHIAMQAIGS-UQVOKIMRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 1834.97
Compound (SMILES): COc1ccc2cc(C(=O)N[C@H]3C[C@H](O)C3)cnc2c1
InChIKey: KDDNQMVHABJHQV-HAQNSBGRSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 272.3, ALogP 1.5, HBA 4, HBD 2, PSA 71.45, QED 0.89
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCCCO)c2c(c1)OC(C)(C)c1cn(CC)nc1-2
InChIKey: SSLRGHDVMLCPLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 428.62, ALogP 6.21, HBA 5, HBD 1, PSA 56.51, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCC(C#N)(c3ccccn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XRXYQPNDAUTLIT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.46, ALogP 1.61, HBA 8, HBD 1, PSA 124.97, QED 0.53
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cc3)ccc2F)Cn2cnc(C(F)F)c2C(N)=N1
InChIKey: VNTYARFSJRGDMJ-QFIPXVFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by cell-based assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 438.41, ALogP 3.72, HBA 6, HBD 2, PSA 109.09, QED 0.65
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIKey: YWVAPKXATJOMEM-XCVCLJGOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expressed in baculovirus infected sf9 insect cells measured for 1 hr in presence of fluorescein conjugate tracer by competitive fluorescence polarization assay
Measurement: Kd = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 443.45, ALogP 1.43, HBA 9, HBD 5, PSA 195.32, QED 0.35
Compound (SMILES): COCCn1cc(Nc2cc(NCc3cccc(NC#N)c3)ncn2)cn1
InChIKey: NQGUIDPFSIJDQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 364.41, ALogP 2.57, HBA 9, HBD 3, PSA 112.71, QED 0.39
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4cccc(Cl)c4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: OMZLQTIXTLQYRN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.01, ALogP 3.26, HBA 9, HBD 1, PSA 104.42, QED 0.39
Compound (SMILES): COc1ccc(-c2nc(NCc3ccc(/C=C/C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1OC
InChIKey: WHXZHYQEHLATGG-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins and measured after 30 mins by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 494.55, ALogP 5.53, HBA 6, HBD 4, PSA 108.5, QED 0.13
Compound (SMILES): CCOC(=O)c1cccc(Nc2cccc3c(O)cccc23)c1
InChIKey: HODNJMGSORHTGT-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Non-competitive inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 307.35, ALogP 4.47, HBA 4, HBD 2, PSA 58.56, QED 0.7
Compound (SMILES): COc1ccccc1CSc1nc2ccc(F)cc2c(=O)n1Cc1cccs1
InChIKey: UFBDMHSNQCAFIT-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as reduction in viral DNA level at 4 uM supplemented with fresh medium containing compound every 2 days and measured after 6 days by RT-PCR analysis
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 412.51, ALogP 4.95, HBA 6, HBD 0, PSA 44.12, QED 0.33
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@]2(CC1)CC(F)(F)CCO2)c1nc(-c2cc(F)c(CS(C)(=O)=O)c(F)c2)no1
InChIKey: FZYMWRCQGMEISN-VWLHBSKXSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation measured after 30 mins
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 506.52, ALogP 4.76, HBA 7, HBD 0, PSA 91.52, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CCC5)CC4)cn3)nccc12
InChIKey: FQYVJQRHNLIPIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of full length human KDM4B assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 1 uM 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.45, ALogP 2.48, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): CCCc1cccc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: OEXABQQSXVLXCB-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 336.39, ALogP 2.4, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CN(C(=O)c1cnn(-c3nc(C)cc(=O)[nH]3)c1C)CC2
InChIKey: FPGGVMOAXMSSDT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 379.42, ALogP 1.78, HBA 6, HBD 1, PSA 93.11, QED 0.75
Compound (SMILES): Fc1ccccc1C(CN1CCN(c2cnccn2)CC1)NCc1ccccn1
InChIKey: LOSYUGJHQZNZBD-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.48, ALogP 2.66, HBA 6, HBD 1, PSA 57.18, QED 0.67
Compound (SMILES): Cc1ccc2c(N3CCN(C(=O)N(c4nccc5ccccc45)[C@@H]4CCCNC4)CC3)noc2c1
InChIKey: XBYACMMWHFGWFW-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide fluorescence polarization binding assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 470.58, ALogP 4.19, HBA 6, HBD 1, PSA 77.74, QED 0.48
Compound (SMILES): CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCC3(CC3)CC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1
InChIKey: FYGFQPBHBXONNI-YPKYBTACSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 725.89, ALogP 3.83, HBA 9, HBD 4, PSA 189.61, QED 0.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: FVRKDGZLRQSYRO-LBWNXEDLSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 2593 nM (pChEMBL 5.590000152587891)
Descriptors: MW 2344.77
Compound (SMILES): CN1C(=O)N(c2ccc(Cl)cc2)C(=O)C1CCC(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: DIRAPFBFWMRGDG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 444.88, ALogP 2.32, HBA 5, HBD 3, PSA 119.05, QED 0.34
Compound (SMILES): CCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(C)(C)C)[C@@H](C)O)C(N)=O)C1=O
InChIKey: WRGLEDAYGZTIDP-MEIBYEDPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 4.37 nM (pChEMBL 8.359999656677246)
Descriptors: MW 2603.05
Compound (SMILES): Cc1[nH]c(=O)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc3c2cnn3C(C)C)c(C)c1C
InChIKey: AWTXUMUOCJVGEX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 555.73, ALogP 4.75, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccncc1
InChIKey: UXWRHAANNOBELF-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 385.47, ALogP 4.05, HBA 5, HBD 1, PSA 66.29, QED 0.58
Compound (SMILES): COCCn1c(=O)n(CCC2CCOCC2)c(=O)c2c(C)csc21
InChIKey: KROPBLUXPZCHAJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.46, ALogP 2, HBA 7, HBD 0, PSA 62.46, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)Nc1cccc2c(S(=O)(=O)NC(C)(C)C)cccc12
InChIKey: VJZZFNCZFZDYQL-QHCPKHFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 495.65, ALogP 4.7, HBA 4, HBD 3, PSA 104.37, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)O[C@H]2C)cc1
InChIKey: JWYHGFSBKAIFRM-QLASMIDKSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 767.83, ALogP 1.77, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): N#CN1CCC(CC(=O)N2CC(Oc3ccccc3)C2)C1
InChIKey: LOOVWGPXPRGBFR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 285.35, ALogP 1.47, HBA 4, HBD 0, PSA 56.57, QED 0.79
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC1=O
InChIKey: YTMILYFWERPNAX-NGUNKWLVSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 962.12, ALogP -3.62, HBA 12, HBD 12, PSA 372.62, QED 0.06
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)(C)C#N)c2)cc1-c1ccc2cn[nH]c2c1
InChIKey: JYBHWIJNMPVCGN-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 394.48, ALogP 5.59, HBA 3, HBD 2, PSA 81.57, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O)[C@@H](C)O
InChIKey: GPLHJEYMFKNDSZ-HUVWYPMQSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 39444 nM (pChEMBL 4.400000095367432)
Descriptors: MW 3992.72
Compound (SMILES): Nc1ncnc2c1c(-c1ncco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OBJFCGTXMJYNKV-AKAIJSEGSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin) using chicken nucleosome as substrate in presence of [3H]SAM incubated for 1 hr by TopCount method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 333.3, ALogP -0.72, HBA 10, HBD 4, PSA 152.68, QED 0.49
Compound (SMILES): CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(=O)NCS(C)(=O)=O)CCCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1
InChIKey: BRCYMCXWFPOFCG-QAXCHELISA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 791.97, ALogP 3.08, HBA 11, HBD 4, PSA 209.76, QED 0.19
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(OC)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: XCYAYGZSVGESNE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Biological Assay: CHO-K1 cells stably transfected with RORÎ³t are maintained in MEM-EBS with 5% FBS, 1% penicillin streptomycin solution and 1 mg/mL G418. The cells are seeded at a density of 200000 cells/mL in white 96 well flat bottom plate. Post 16-18 hours incubation, the cells are transiently transfected with pFR Luc (50 ng/well DNA) for four hours. The cells are then treated with different doses of the test compounds in MEM EBS media with 10% FBS and 1% penicillin streptomycin. DMSO is used as vehicle control. After 18-20 hours treatment, the cells are lysed with lysis buffer (40 mM HEPES, 20 mM EGTA, 50 mM Î²-glycerophosphate, 10% glycerol and 1% Triton X-100 in distilled water) for 0.5 hour and luminescence is read using Tecan Safire reader at 1000 milli second integration time.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.43, ALogP 4.63, HBA 4, HBD 1, PSA 72.47, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-n2cc(C3CC3)nn2)cc1
InChIKey: HQISMWGSCAGFHS-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Inhibition of fluorescent labelled LBS2 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 60 mins followed by fluorescent labelled LBS2 addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 694000 nM (pChEMBL 3.1600000858306885)
Descriptors: MW 229.24, ALogP 1.84, HBA 4, HBD 1, PSA 68.01, QED 0.87
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCO
InChIKey: KPJXDJRWFUDSEA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonist activity at rat aortic ring ETA receptor in presence of ET1
Measurement: Kd = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 473.55, ALogP 3.75, HBA 8, HBD 2, PSA 119.87, QED 0.48
Compound (SMILES): COc1ccc(-c2c(Nc3nccnc3O)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: UHFFCWKMGJSIJM-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 502.53, ALogP 5.27, HBA 8, HBD 3, PSA 117.43, QED 0.28
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4c(Cl)ccc(O)c43)c2)c1
InChIKey: CYHVYGKXJNPQSH-LGUFXXKBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 515.98, ALogP 3.94, HBA 7, HBD 3, PSA 126.32, QED 0.41
Compound (SMILES): Cc1c(C(=O)N2CC[C@H]3CCCC[C@H]3C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: AZZVATYHOYFSFJ-KGLIPLIRSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 397.5, ALogP 3.13, HBA 6, HBD 1, PSA 83.88, QED 0.72
Compound (SMILES): N.N.N.N.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(CCCCC3)O[C@H]21
InChIKey: MYODNHHKQWEUOO-GLBHFFKESA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2R transfected in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 587.31, ALogP 1.09, HBA 14, HBD 5, PSA 257.13, QED 0.27
Compound (SMILES): CC(C)n1nc(C(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)c2ccc(F)cc21
InChIKey: WOTKNMXWRCDJRX-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 433.45, ALogP 5.79, HBA 3, HBD 0, PSA 38.13, QED 0.49
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)NNC(=O)c1ccccc1F
InChIKey: YVEYFCQJRVJJQI-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 319.32, ALogP 1.32, HBA 4, HBD 2, PSA 99.06, QED 0.83
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC1CC1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: JQBHQHNVJCDNEL-ZCLRBYCSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 433.56, ALogP 3.36, HBA 5, HBD 3, PSA 96.27, QED 0.53
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccccc3CC[C@@H]2C)C1=O
InChIKey: VDINOEOOUILKFN-YHAMSUFESA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate and [3H]acetyl-CoA addition and measured after 60 mins by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.53, ALogP 2.92, HBA 5, HBD 2, PSA 108.05, QED 0.71
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@](O)([C@@H]31)[C@H](N(CC1CC1)S(=O)(=O)c1ccccc1)C2
InChIKey: RPOAEJZHJXDZID-RNSSHWGUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay based by Cheng-Prusoff equation analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 604.73, ALogP 4.22, HBA 7, HBD 1, PSA 109.52, QED 0.36
Compound (SMILES): NCCc1nc2cc(F)ccc2s1
InChIKey: SWMGULDQJVXPTD-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 196.25, ALogP 1.94, HBA 3, HBD 1, PSA 38.91, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)C(C)C
InChIKey: IFEAPNGKWMULCC-LQXUCYRLSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 3144.75
Compound (SMILES): Cl.O=C(CCN1CCN(Cc2ccccc2)CC1)c1cc2ccc(O)cc2oc1=O
InChIKey: BJBIJPJSVVICGI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by horse-radish peroxidase-coupled amplex red reagent-based fluorescence spectrophotometric method
Measurement: IC50 = 41110 nM (pChEMBL 4.389999866485596)
Descriptors: MW 392.46, ALogP 2.89, HBA 6, HBD 1, PSA 73.99, QED 0.51
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(C)C[C@@H](C)COC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: IKLFQSCVNJUBQF-RFAWQRTRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MDCK-MDR1 cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 585.7, ALogP 6.39, HBA 8, HBD 0, PSA 83.53, QED 0.07
Compound (SMILES): CCOC(=O)N1CCN(c2cc(NC3CCCCC3)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIKey: NFGARXXOBBXRER-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cells incubated for 50 mins by radioligand binding assay
Measurement: Ki = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 474.56, ALogP 5.06, HBA 7, HBD 1, PSA 87.91, QED 0.44
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2c1CCCC2
InChIKey: PSAZZQBVZAAEEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 510.64, ALogP 4.81, HBA 7, HBD 2, PSA 117.16, QED 0.47
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2ccc(C(F)(F)F)cc2)ncn1
InChIKey: DUPCKWLECUXWCT-UPHUGPLXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as decrease in amyloid beta-42 secretion by cell based AlphaLisa assay
Measurement: EC50 = 0.0117 nM (pChEMBL 10.930000305175781)
Descriptors: MW 484.53, ALogP 4.26, HBA 8, HBD 1, PSA 75, QED 0.59
Compound (SMILES): CC(C)Cn1nnc2c(Br)cccc21
InChIKey: SNXHAPIKTGJVET-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 254.13, ALogP 2.85, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): CN1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1
InChIKey: BQFISAUAZNJOEG-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 527.57, ALogP 5.27, HBA 7, HBD 1, PSA 84.15, QED 0.37
Compound (SMILES): COc1ccc(NC(=S)NNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: RBXHQVFVPFTMCX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 378.5, ALogP 4.44, HBA 4, HBD 3, PSA 58.21, QED 0.46
Compound (SMILES): Nc1ncnc2c1c(Sc1cc3c(cc1F)CCC3)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: QJTGKZUDORYAAL-GZBFAFLISA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 496.55, ALogP 1.06, HBA 11, HBD 3, PSA 168.47, QED 0.45
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: LCRNTLDCYZTUAO-AKVWGYQDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1804.11
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1C#CCN
InChIKey: FEQYZGXPHHNDPQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 435.62, ALogP 4.28, HBA 6, HBD 2, PSA 76.3, QED 0.68
Compound (SMILES): Cn1c(N[C@@H]2C[C@H](c3ccccc3)CN(CCO)C2)nc2cc[nH]c2c1=O
InChIKey: MVNRAHCCLWOKDP-JKSUJKDBSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human N-terminal His-tagged PCAF by isothermal titration calorimetry
Measurement: Kd = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 367.45, ALogP 1.52, HBA 6, HBD 3, PSA 86.18, QED 0.64
Compound (SMILES): O=C(Nc1ccc(-c2cc(=O)n3nc(C(F)(F)F)c(-c4ccc(Cl)cc4)c3[nH]2)cc1)c1ccccc1
InChIKey: HJTGVWWACIIMEW-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 508.89, ALogP 6.28, HBA 4, HBD 2, PSA 79.26, QED 0.3
Compound (SMILES): CN1C(=O)S/C(=C\c2ccc(O)cc2Br)C1=O
InChIKey: SHZALFBXNHMANX-WTKPLQERSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 314.16, ALogP 2.82, HBA 4, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): COc1ccc(C(=C\C=C\C(C)=C\CN)/C=C/c2cccnc2)cc1
InChIKey: KFCRMXROMGRYNW-ZBTMZJOKSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine RPE microsomes assessed as reduction in 11-cis-retinol production pre-incubated at room temperature for 5 mins before all-trans-retinol addition and further incubated for 15 mins to 2 hrs in presence of CRALBP by normal phase HPLC analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.45, ALogP 4.65, HBA 3, HBD 1, PSA 48.14, QED 0.75
Compound (SMILES): O=c1[nH]c(CSc2ncnc3sccc23)nc2ccsc12
InChIKey: VGNUGYISHGXLKG-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 332.44, ALogP 3.28, HBA 7, HBD 1, PSA 71.53, QED 0.46
Compound (SMILES): Cc1cc2cccc(O)c2c(=O)o1
InChIKey: GJSMLKPYZPFTCG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 176.17, ALogP 1.81, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): CCN1CCc2c(sc(NC(C)=O)c2-c2nc3cnccc3s2)[C@H]1C
InChIKey: GPSDVNKHELKOPJ-SNVBAGLBSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.52, ALogP 4.32, HBA 6, HBD 1, PSA 58.12, QED 0.74
Compound (SMILES): NCCc1nc2cc(Cl)ccc2o1
InChIKey: DRZOLCMPBBJILT-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 196.64, ALogP 1.98, HBA 3, HBD 1, PSA 52.05, QED 0.8
Compound (SMILES): Cc1cc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: RKWVGORWLBDXGL-LJQANCHMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 586.01, ALogP 5.44, HBA 5, HBD 4, PSA 128.36, QED 0.22
Compound (SMILES): Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)Nc4ccncc4C)CC3)s2)nc1
InChIKey: CKJUFGPGZORPDY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 489.61, ALogP 3.6, HBA 10, HBD 2, PSA 113.75, QED 0.4
Compound (SMILES): CCN1CCN(CCCOc2ccc3c(c2)C(=O)N(C)CC3)CC1
InChIKey: IZBOEIJYGHZPLO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]-mepyramine from histamine H1 receptor in guinea pig cerebellum homogenates incubated for 60 mins by Cheng and Prusoff equation analysis by scintillation counting analysis
Measurement: Ki = 1098 nM (pChEMBL 5.960000038146973)
Descriptors: MW 331.46, ALogP 1.72, HBA 4, HBD 0, PSA 36.02, QED 0.74
Compound (SMILES): C#CCN(C)Cc1ccc(-c2ccccc2)cc1
InChIKey: FJDAFPPWDIROEF-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 315000 nM (pChEMBL 3.5)
Descriptors: MW 235.33, ALogP 3.42, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): COc1nc(N)nc2c1c(-c1ccc3oc(N)nc3c1)nn2C(C)C
InChIKey: UAOGXXRABSNPRZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.36, ALogP 2.39, HBA 9, HBD 2, PSA 130.9, QED 0.58
Compound (SMILES): Cc1ccc(-c2cc3ncccc3c3cc(C(=O)NC[C@@H]4CCC5CC4C5(C)C)nn23)cc1
InChIKey: GDRJSGSTUAROPF-YMISUZCDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 438.58, ALogP 5.66, HBA 4, HBD 1, PSA 59.29, QED 0.45
Compound (SMILES): Cc1ccc(N2CCN(c3cnc(N)nc3N)CC2)cc1
InChIKey: FPBBXZKCMRGUHI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 284.37, ALogP 1.28, HBA 6, HBD 2, PSA 84.3, QED 0.86
Compound (SMILES): CCSc1cc([C@H](c2cc3cc(Br)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cc(OC)nc(OC)c2)cc(N(C)C)n1
InChIKey: SNWMCNSZCLYXCK-XLJNKUFUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 670.67, ALogP 5.96, HBA 10, HBD 1, PSA 93.07, QED 0.17
Compound (SMILES): O=c1cc(CSc2c(Cl)cccc2Cl)[nH]c(=S)[nH]1
InChIKey: QWPLJEDFPFRPGF-UHFFFAOYSA-N
Target: NADH-cytochrome b5 reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00387
Assay: Inhibition of N-terminal His6-tagged human Cyb5R3 expressed in Escherichia coli SoluBL21 assessed as reduction in NADH-ferricyanide reductase activity pre-incubated for 15 mins before addition of NADH and potassium ferricyanide by spectrophotometric assay
Measurement: IC50 = 15080 nM (pChEMBL 4.820000171661377)
Descriptors: MW 319.24, ALogP 4.03, HBA 3, HBD 2, PSA 48.65, QED 0.66
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4cccc(F)c4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JSGUVPBPTSMTSA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.55, ALogP 2.74, HBA 9, HBD 1, PSA 104.42, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: MHCBIGGXVRITNZ-FVBKLJKWSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1774.11