lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(OC4CCCCC4)c3)CC2)c(=O)[nH]c1=O
InChIKey: LLKZVVMUQSSKDF-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 397.52, ALogP 3.39, HBA 5, HBD 1, PSA 67.33, QED 0.84
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1cccc(C(=O)O)c1
InChIKey: CDIZYXYTKYZZSL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 406.39, ALogP 5.09, HBA 4, HBD 2, PSA 79.29, QED 0.63
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)ccc1O
InChIKey: ZNECINCGFRAVIE-WEVVVXLNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 15860 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.88, ALogP 3.41, HBA 4, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): COc1ccc(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: QEXVTTMBUODJLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2F)c1
InChIKey: BUMGXKXAQOMPST-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 314.23, ALogP 4.12, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: BKPSXXHYDPNAMJ-QSBWCFKYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 2151.43
Compound (SMILES): Cc1cc2nc(C)c3cccn3c2cc1C
InChIKey: SGIHDQNHTYFZQJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.28, ALogP 3.41, HBA 2, HBD 0, PSA 17.3, QED 0.56
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(NS(=O)(=O)CC(C)C)cc3oc2=O)c1
InChIKey: XCKXKVCYJBWRCJ-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 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 486.59, ALogP 4.74, HBA 6, HBD 3, PSA 125.71, QED 0.38
Compound (SMILES): COCc1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)C3)ncc1C(N)=O
InChIKey: YLZWMXICXIAIOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 448.53, ALogP 3.21, HBA 8, HBD 3, PSA 114.63, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1)C(=O)O
InChIKey: SJHHZIPCIDRJQR-SNVBAGLBSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.77, ALogP 4.14, HBA 3, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): O/N=C(/Nc1ccc(F)c(Br)c1)c1ccc2occc2c1
InChIKey: NYHJHHQXBZKNEY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.16, ALogP 4.58, HBA 3, HBD 2, PSA 57.76, QED 0.31
Compound (SMILES): C#CCNC1CCc2c(SCc3cccc(OC)c3)cccc21
InChIKey: MUCPECUFTPNDTC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 323.46, ALogP 4.2, HBA 3, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)N2CCc3cc(NC(=O)NCc4ccncc4)ccc32)cc1
InChIKey: TXSOZSUEQSWNOW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT assessed as increase in NMN production by fluorescence based analysis
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 386.46, ALogP 3.91, HBA 3, HBD 2, PSA 74.33, QED 0.71
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(Cc4cccc(S(C)(=O)=O)c4)c3n2)cc1
InChIKey: QXZQWTRSWYLAFO-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate incubated for 30 mins in presence of [gamma33P]ATP by radiometric hotspot kinase assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 666.63, ALogP 6.68, HBA 9, HBD 1, PSA 106.42, QED 0.16
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc2[nH]cc(C#N)c12)S(C)(=O)=O
InChIKey: LCGUNTKJDNPPOG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 503.55, ALogP 2.47, HBA 9, HBD 4, PSA 168.79, QED 0.3
Compound (SMILES): CCc1cccc(CC)c1-n1c(CC2CCOC2)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: HBDNDABWGQBBRY-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 617.21, ALogP 6.03, HBA 7, HBD 1, PSA 76.46, QED 0.26
Compound (SMILES): O=C1CC[C@]2(C[C@@H](C(=O)N3CCC(COc4ccc(F)cc4Cl)CC3)C2)N1
InChIKey: HVIALCDHWYVFGB-OYOVHJISSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.87, ALogP 3.16, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CC[C@@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: ORGSYOYPBHRLOD-COMQYEOFSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 191.23, ALogP -2.19, HBA 5, HBD 5, PSA 92.95, QED 0.34
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=S(=O)(O)c1ccc2ccccc2c1
InChIKey: YFVCKWALNZKHQG-GEEYTBSJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 242.28, ALogP 3.27, HBA 5, HBD 1, PSA 61.08, QED 0.84
Compound (SMILES): CC(C)C(c1noc(=O)[nH]1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: SNNSIKGKUFYBPC-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 379.39, ALogP 3.8, HBA 4, HBD 2, PSA 91.75, QED 0.56
Compound (SMILES): CC#C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: FHQZFPFZPQDYFM-HNAYVOBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.36, ALogP 2.08, HBA 7, HBD 2, PSA 111.72, QED 0.72
Compound (SMILES): O=C(CCn1c2ccncc2c2cc(F)ccc21)N1c2ccccc2Sc2ccccc21
InChIKey: GUDOKVFOWONHLZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1-1a/NR2A receptor expressed in transgenic mouse fibroblast cells assessed as inhibition of L-glutamate-induced excitotoxicity by measuring LDH activity by cell based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 439.52, ALogP 6.55, HBA 4, HBD 0, PSA 38.13, QED 0.32
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21
InChIKey: GHIRKOYLRMQNAF-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate incubated for 30 mins in presence of [gamma33P]ATP by radiometric hotspot kinase assay
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 475.36, ALogP 4.45, HBA 7, HBD 1, PSA 93.95, QED 0.47
Compound (SMILES): COCc1cc2cc(/C(=N\O)Nc3cccc(Cl)c3)ccc2o1
InChIKey: HARIVYWUDHOZMW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.77, ALogP 4.48, HBA 4, HBD 2, PSA 66.99, QED 0.32
Compound (SMILES): COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: ZCWYMWXQUDCIMC-WFGRIKRVSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1103.4
Compound (SMILES): CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QYYZXEPEVBXNNA-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 524.44, ALogP 3.44, HBA 5, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): OCc1cc2cc(/C(=N\O)Nc3cccc(Cl)c3)ccc2o1
InChIKey: DVRLPYGYXYMBEM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.74, ALogP 3.83, HBA 4, HBD 3, PSA 77.99, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H]3C[C@@H](N=C=S)C3)nc2)cc1F
InChIKey: AMCDPKQPHBEJPE-OKILXGFUSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of Test Compounds NAAA Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid, was developed. For three point concentration inhibition assays with hNAAA the following procedure was used. Purified activated NAAA (final concentration of 0.25 μg/mL) was incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples were allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction was allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity was calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 357.41, ALogP 3.26, HBA 5, HBD 1, PSA 63.58, QED 0.66
Compound (SMILES): COc1cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)ccc1F
InChIKey: AEDQRIJBOKHVIA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 452.57, ALogP 4.58, HBA 5, HBD 0, PSA 48.38, QED 0.68
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CC[C@H](OCC(F)(F)F)CC2)nc1N[C@@H]1CCC[C@H](O)C1
InChIKey: DAJFDVRFFKFMIA-YIYPIFLZSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.46, ALogP 2.59, HBA 7, HBD 4, PSA 122.39, QED 0.52
Compound (SMILES): CCCOc1cc2c(cc1OCC)CCN1CC(CC(C)C)C(O)CC21
InChIKey: ZWPBUGPUBDTKNP-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat brain incubated for 30 mins by liquid scintillation spectrometry analysis
Measurement: IC50 = 280.34 nM (pChEMBL 6.550000190734863)
Descriptors: MW 361.53, ALogP 4.2, HBA 4, HBD 1, PSA 41.93, QED 0.79
Compound (SMILES): CNCCC(Oc1ccc(Cl)cc1)c1ccccc1
InChIKey: DVXOWHNTGFAGMZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 275.78, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: QOROYDJSOZRXIF-PIQYSYQWSA-N
Target: High mobility group protein B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09429
Assay: Binding affinity to 6His-tagged HMGB1 (unknown origin) incubated for 15 mins by MST analysis
Measurement: Kd = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 1194.32
Compound (SMILES): NCCCC1(C(=O)O)CCCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: OTIVHGRHVNBQDX-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.19, ALogP 0.61, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): CN(C[C@H]1CC[C@H](N)CC1)c1ccc2nncn2n1
InChIKey: SMJFVHOWFRMORP-XYPYZODXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexafluor 647-conjugated PFI-1 from N-terminal-His6-tagged human BRD4 BD1 domain (44 to 170 residues) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 11840 nM (pChEMBL 4.929999828338623)
Descriptors: MW 260.35, ALogP 1.08, HBA 6, HBD 1, PSA 72.34, QED 0.89
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(Cl)c1
InChIKey: MPMFXIWOYQFEJJ-PXNMLYILSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4 DBD-fused PPARgamma LBD (unknown origin) expressed in pG5 luc and pBIND transfected HEK293T cells assessed as transcriptional activation incubated for 12 hrs by fluorescence based luciferase assay
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 328.77, ALogP 5.28, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1[C@H](C)C(=O)O
InChIKey: AWRMPCIASLTTTI-KVUUWBKYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 501.55, ALogP 4.54, HBA 4, HBD 2, PSA 68.8, QED 0.47
Compound (SMILES): OB1OC(c2c[nH]c3ccc(Br)cc23)c2ccccc21
InChIKey: POOWANBBEHAILI-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 327.97
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]cc(-c5cnn(C)c5)c4c3N(C)C2=O)c1F
InChIKey: NPGYONKUZUAQBC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 454.44, ALogP 3.84, HBA 6, HBD 1, PSA 88.51, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(=O)c4ccc(C)cc4o3)cc1)CC2
InChIKey: LXGQREDRQUZZKL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 84850 nM (pChEMBL 4.070000171661377)
Descriptors: MW 498.58, ALogP 4.97, HBA 6, HBD 1, PSA 81.01, QED 0.39
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3c(C)nc4ccc(F)cc43)C[C@@H]21
InChIKey: NECGITWPQWCZSJ-MZSWFSNMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 425.94, ALogP 5.54, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)cc2)n1
InChIKey: SQMYGSVBKXQZBO-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 263.68, ALogP 3.01, HBA 3, HBD 1, PSA 59.42, QED 0.92
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)OC2CCC2)nn1C1CCCC1
InChIKey: ALYYZVVXNBGYOX-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 552.72, ALogP 5.14, HBA 8, HBD 1, PSA 94.92, QED 0.36
Compound (SMILES): C=Cc1c(C)c2cc3nc(c(C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)N/C=C/c1ccc(C(=O)Nc2ccccc2N)cc1)[C@@H]3C
InChIKey: WMXUBTCJGKNLOK-IOPNEODYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate by measuring fluorescence intensity incubated for 30 mins by microplate reader assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 846, ALogP 9.78, HBA 9, HBD 5, PSA 194.18, QED 0.06
Compound (SMILES): Cc1c(NCc2ncc(Cl)s2)ccc2sncc12
InChIKey: QLCLXHVUTDAUBP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 295.82, ALogP 4.33, HBA 5, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCN)C(N)=O
InChIKey: QJRIMTCEQOBAQE-CHQNGUEUSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 667.81, ALogP 1.56, HBA 6, HBD 9, PSA 234.1, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(C)C)[C@H](O)CNc1ccc2c(c1)CCCC2
InChIKey: WRZYSPWIDHHOMY-SCTYKFJQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate incubated for 90 mins by analytical HPLC analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 671.9, ALogP 3.38, HBA 8, HBD 7, PSA 182.88, QED 0.12
Compound (SMILES): CCNC(=O)c1cc(Cc2cccc(F)c2)nc(-c2cn(C)nn2)c1
InChIKey: AVJFBBZXWYKMFW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.37, ALogP 2.36, HBA 5, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2cc3c(CN4CCC(N)C4)coc3cc2-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: XYRHFIZNXGOROH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 438.49, ALogP 5.08, HBA 6, HBD 1, PSA 109.33, QED 0.34
Compound (SMILES): CCc1cc(/C=C/C(=O)c2ccc(SC)cc2)cc(CC)c1O
InChIKey: PGWKBUGWWIWWSE-IZZDOVSWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 326.46, ALogP 5.14, HBA 3, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): Cc1c(Cc2cccc(F)c2)c(-c2cc(Cl)nc(N)n2)nn1C
InChIKey: RVTVXJUFVCXZKG-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 331.78, ALogP 3.15, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): O=C(CCCCCCCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: LEMAWFGKUOAYFC-LSXRPJQPSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1035.3
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)C2CC2(F)F)nc1-c1cnn(C(C)C)c1
InChIKey: ULVGHBLPDHPYKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 6.65 nM (pChEMBL 8.180000305175781)
Descriptors: MW 438.48, ALogP 4.52, HBA 6, HBD 1, PSA 75.94, QED 0.63
Compound (SMILES): CC(C)n1cc(C(=O)Nc2cc(F)c(Oc3ccnc(-c4cnn(C)c4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: YOYFEGCBJFIJAR-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 576.54, ALogP 4.84, HBA 9, HBD 1, PSA 113.04, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: PRXDKQXVDAQOOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 425.8 nM (pChEMBL 6.369999885559082)
Descriptors: MW 379.46, ALogP 0.99, HBA 5, HBD 1, PSA 100.78, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: IIGGHBBJMBUCLU-JOSFAGTPSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to P38alpha MAPK (unknown origin) using Smad3 as substrate incubated for 1 hr in presence of ATP by ELISA based competitive binding potency assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1468.76
Compound (SMILES): Fc1ccc(Nc2nc(Nc3ccccc3)ncc2Cl)cc1
InChIKey: SYLYJIXJWLDFEW-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 314.75, ALogP 4.76, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): O=C(CCCOc1ccc(CC(=O)Nc2cc(C3CCC3)[nH]n2)cc1)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: BEYPVZLSMWIZRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 683.77, ALogP 3.43, HBA 9, HBD 5, PSA 191.69, QED 0.11
Compound (SMILES): CCc1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: FHWJQSYTFOBESE-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.81, ALogP 6.2, HBA 4, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): COc1cc2c(cc1OCC1CC1)C(=O)C(CC1(F)CCN(Cc3cccc(F)c3)CC1)C2
InChIKey: WHEFVYIDMLBRRG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 5.87 nM (pChEMBL 8.229999542236328)
Descriptors: MW 455.55, ALogP 5.37, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: KDWBGQNKDSYKCT-NPZFNFPTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 487.01, ALogP 5.87, HBA 5, HBD 3, PSA 85.94, QED 0.3
Compound (SMILES): CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc(NCc2cccc(B(O)O)c2)c2ccccc2n1
InChIKey: YDZSZHZXSZVVFH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 113.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 489.34
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: HXJQDPCFXDGJBS-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 496.66, ALogP 6.78, HBA 6, HBD 1, PSA 64.59, QED 0.31
Compound (SMILES): COc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(SC)cc2)cc(OC)c1O
InChIKey: ZOHWDHISAPBPKM-KWSYBWAHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 628.81, ALogP 4.58, HBA 8, HBD 3, PSA 125.4, QED 0.17
Compound (SMILES): N#Cc1ccc(-c2cc3c(CN4CCC[C@H](N)C4)coc3cc2-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: KCZLYPBVRRONFU-QFIPXVFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.51, ALogP 5.47, HBA 6, HBD 1, PSA 109.33, QED 0.32
Compound (SMILES): Cn1c(=O)c(-c2ccc(Cl)cc2)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21
InChIKey: XIXAMNAQPOFORK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 440.91, ALogP 3.8, HBA 7, HBD 1, PSA 93.95, QED 0.52
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc2ccccc2s1
InChIKey: QWWVXOKHLRWCRN-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2 alpha in human A498 cells assessed as decrease in relaxation of supercoiled DNA at 10 uM
Measurement: IC50 = 10280 nM (pChEMBL 4.989999771118164)
Descriptors: MW 372.4, ALogP 4.23, HBA 6, HBD 1, PSA 89.25, QED 0.51
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(-c3cccnc3)nn2)[C@H](O)[C@@H]1O
InChIKey: ADQFJUZJIVRSDT-LXDWIVHCSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 mins followed by addition of ATP and measured after 4 mins by Scintillation counting method
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 526.62, ALogP -0.39, HBA 12, HBD 4, PSA 191.78, QED 0.28
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)NS(=O)(=O)C2(C)CC2)c(=O)c2c(C)c(-n3nccn3)sc21)O[C@@H]1C[C@H]2CC[C@@H](C1)O2
InChIKey: IBWCYIAZPLSWTR-MTQWNXOMSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 in human HepG2 cells assessed as lipid content using 13C-labelled acetate as substrate incubated for 1 hr followed by substrate addition and measured after 24 hrs by QTOF mass spectrometer
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 712.85, ALogP 3.32, HBA 14, HBD 1, PSA 165.64, QED 0.24
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)CCc2ccccc2)C3)CC1
InChIKey: ZRWCGCDRWSPTOG-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 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 456.61, ALogP 2.13, HBA 4, HBD 0, PSA 64.17, QED 0.67
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)C[C@H](CCC)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: YAAILWPUNKJVIN-DYDAQWMOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 2100.42
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QTECJQOZTQHYKR-AHMTVAMISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 674.89, ALogP 2.12, HBA 8, HBD 6, PSA 176.15, QED 0.09
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNC(=O)CC4)c3)ncc2C)s1
InChIKey: REOUVJBYQCRCTD-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 423.55, ALogP 3.33, HBA 8, HBD 3, PSA 95.07, QED 0.58
Compound (SMILES): CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)ncnc2c1
InChIKey: MMVLETOTGHDVPQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 526.07, ALogP 5.37, HBA 8, HBD 3, PSA 104.3, QED 0.23
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4c(=O)n(C)c(C)nc34)sc2c1
InChIKey: PPHVZPINIUZDBO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 385.88, ALogP 4.49, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)Cc2ccccn2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)nc1
InChIKey: MCGLRFLLAOJLCW-UHFFFAOYSA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 604.53, ALogP 3.62, HBA 7, HBD 3, PSA 138.35, QED 0.32
Compound (SMILES): COC(=O)c1ccc(Cn2c(=O)cc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c2=O)cc1
InChIKey: KRWGEINOVLYHHJ-JOCHJYFZSA-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 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.53, ALogP 1.69, HBA 9, HBD 1, PSA 123.35, QED 0.54
Compound (SMILES): Cc1cccc(-c2cn(CCCOc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)c1
InChIKey: VLRBFMUNJPPZBK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 511.62, ALogP 8.6, HBA 3, HBD 1, PSA 51.46, QED 0.21
Compound (SMILES): O=C(Cn1c(=O)c2nncn2c2ccccc21)Nc1ccc(C(=O)NNC(=O)c2ccccc2)cc1
InChIKey: MCNUEXSSRMZMBE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 481.47, ALogP 1.76, HBA 8, HBD 3, PSA 139.49, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-c1cnco1
InChIKey: XNTLGWDKAIGOEH-CQSZACIVSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 287.36, ALogP 2.96, HBA 4, HBD 2, PSA 81.15, QED 0.89
Compound (SMILES): CCC[C@H](c1nc2ccc(Br)cc2c(=O)n1CC)N1CCN[C@@H](C)C1
InChIKey: CCSYRVYORQUIJU-SUMWQHHRSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 407.36, ALogP 3.31, HBA 5, HBD 1, PSA 50.16, QED 0.83
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1-c1ccn(C)n1
InChIKey: WSFYPNXYOYVDIG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 392.25, ALogP 3.64, HBA 6, HBD 3, PSA 96.76, QED 0.47
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCC/C=C/COc3cccc2c3)cc1OC
InChIKey: YBURQPQNUVSQHI-LCWXHYGYSA-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 741.92, ALogP 8.4, HBA 9, HBD 0, PSA 101.99, QED 0.17
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(I)c(F)c4F)CC3)c2n1
InChIKey: IJZXBWJKPBRXAR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 538.38, ALogP 4.32, HBA 5, HBD 1, PSA 50.28, QED 0.36
Compound (SMILES): CCCCc1cc2c(OC)cc(C3(CCCC)CCCC3)cc2oc1=O
InChIKey: ZEJOMTAOZJFZAW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.51, ALogP 6.15, HBA 3, HBD 0, PSA 39.44, QED 0.53
Compound (SMILES): CC(C)C(CN1CCN(S(C)(=O)=O)CC1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: MVOUVMVMVNWNFV-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 471.6, ALogP 3.65, HBA 4, HBD 1, PSA 73.48, QED 0.6
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccc(F)cc4)cnc3Cl)cc12
InChIKey: UAPKVIHHKBGAIH-FQEVSTJZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 26.52 nM (pChEMBL 7.579999923706055)
Descriptors: MW 396.85, ALogP 4.87, HBA 4, HBD 3, PSA 73.83, QED 0.42
Compound (SMILES): Cc1ccc(CC2CCN(C(=O)C(=O)Nc3ccc4[nH]ccc4c3)CC2)cc1
InChIKey: XSAXDPNQTQWGSD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 375.47, ALogP 3.9, HBA 2, HBD 2, PSA 65.2, QED 0.68
Compound (SMILES): CC(C)CCCN1C(=N)N([C@H](Cc2ccccc2)N2CCC[C@H]2CN2C(=N)NC[C@H]2CC(C)C)C[C@H]1C(C)C
InChIKey: NEDILCXRDFGEKX-RRGQHJHPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 537.84, ALogP 5.29, HBA 3, HBD 3, PSA 72.69, QED 0.32
Compound (SMILES): Cc1ccc(C2=C(C(=O)NC3CCCCC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: PKWVFKGYTPVIRB-NDEPHWFRSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 582.58, ALogP 6.9, HBA 3, HBD 2, PSA 67.43, QED 0.2
Compound (SMILES): Cl.Nc1ccc2c(S(=O)(=O)NCc3ccccc3)cccc2c1
InChIKey: KHYLNIDLOFHPLU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.39, ALogP 2.9, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(c4ccccc4)CC3)c2cc1OCCOC
InChIKey: USSSQOASCRSCRY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 = 41540 nM (pChEMBL 4.380000114440918)
Descriptors: MW 438.53, ALogP 3.01, HBA 8, HBD 0, PSA 69.18, QED 0.45
Compound (SMILES): CN1CCC(CN2CCc3c(ncnc3Oc3ccc(NC(=O)c4cn(CC5CCC5)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)C2)CC1
InChIKey: ZNORSSZINYHFFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 671.75, ALogP 4.61, HBA 10, HBD 1, PSA 114.59, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(c2nccc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIKey: XFWKZAVAUFWTHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 243.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 522.59, ALogP 1.62, HBA 11, HBD 1, PSA 141.59, QED 0.36