lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)C)c1
InChIKey: PZPFCMAJCOTLEM-XPGKHFPBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 517.63, ALogP 2.23, HBA 6, HBD 3, PSA 130.55, QED 0.4
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2cccc(CN3CCCC3c3ccccc3C3CC3)c2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: GKVYXEWRMQLNQC-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 826.98, ALogP 9.1, HBA 10, HBD 3, PSA 168.79, QED 0.07
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)NCc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: YOJWKJVHBTUFST-OIMZOVSKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 6.27 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1294.57
Compound (SMILES): COc1cc2ncnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2cc1OC
InChIKey: QDLXIIMACLSCFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.55, ALogP 4.56, HBA 6, HBD 0, PSA 50.72, QED 0.44
Compound (SMILES): Clc1cccc(CN2CCC(Nc3c(-c4cn[nH]c4)cnc4[nH]ccc34)CC2)c1
InChIKey: NVEDVUCNLSTDTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 406.92, ALogP 4.68, HBA 4, HBD 3, PSA 72.63, QED 0.45
Compound (SMILES): C=CC(=O)N1[C@@H]2CC[C@H]1C[C@@H](n1nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc31)C2
InChIKey: DBYHZHNPCNSIBJ-JKHIJQBDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 533.64, ALogP 5.67, HBA 8, HBD 0, PSA 90.96, QED 0.27
Compound (SMILES): CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)C=C[C@]3(O)[C@@H]1C5
InChIKey: VFNHLTBRAFJQER-DXEWXGHRSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity at TLR4 in mouse BV-2 cells assessed as inhibition of LPS-induced TNF-alpha production by ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 299.33, ALogP 0.52, HBA 5, HBD 2, PSA 70, QED 0.73
Compound (SMILES): CN(c1ccc(Cl)c(Cl)c1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: BFVNIEWYTNIXFX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 376.63, ALogP 4.06, HBA 5, HBD 1, PSA 75.55, QED 0.77
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)N(c2ccc(-c3ccccc3)cc2)[C@@H](C(=O)N[C@@H](C)c2ccccc2)c2cccnc2)cc1
InChIKey: UTZPXHNDSVJPEL-LUDSVSJUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 incubated for for 2 hrs in presence of substrate by FRET assay
Measurement: Ki = 573.3 nM (pChEMBL 6.239999771118164)
Descriptors: MW 592.7, ALogP 7.32, HBA 5, HBD 1, PSA 95.32, QED 0.14
Compound (SMILES): CC(C)(O)[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: IGLNDKPAOCLCMC-FCHUYYIVSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(thiazol-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from mouse His-tagged CHI3L1 incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 429.99, ALogP 3.79, HBA 5, HBD 1, PSA 48.83, QED 0.78
Compound (SMILES): Cc1ccc(CN2CCCCC2)cc1-c1onc(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: ATEQBDBQCUHGAY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Binding affinity to human NSD3 PWWP1 domain (263 to 398 residues) expressed in Escherichia coli Bl21 (DE3) gold cells assessed as dissociation constant measured upto 180 secs by SPR analysis
Measurement: Kd > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 417.51, ALogP 4.94, HBA 5, HBD 1, PSA 67.6, QED 0.65
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccncc1)NC2(C)C
InChIKey: NNXCDAVWZBPVSU-KFWWJZLASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 242.37, ALogP 3.48, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIKey: USNBTXLPADLVFT-NBHGYFDZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 662.22, ALogP 4.56, HBA 10, HBD 2, PSA 132.62, QED 0.15
Compound (SMILES): Cc1ccc2c(c1)NC(=O)[C@@]2(c1cn[nH]c1)c1cc(-c2ccc(C(=O)O)cc2C(=O)O)ccc1O
InChIKey: QNQTUANCNUSMBX-AREMUKBSSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Antagonist activity at human recombinant His-tagged wild type IL-1 beta assessed as inhibition of IL-1 beta/Alexa 647 labeled human IL-1R1 (1 to 332) interaction preincubated with IL-1 beta for 1 hr followed by IL-1R1 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.45, ALogP 3.77, HBA 5, HBD 5, PSA 152.61, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccc(-c2ncc(CNc3ccccc3)s2)cc1
InChIKey: SNHVOZMLLNYQLP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 513.67, ALogP 6.53, HBA 6, HBD 4, PSA 109.14, QED 0.13
Compound (SMILES): Nc1ncnc2c1ncn2CCOc1ccc(Br)cc1
InChIKey: KEUZGQNTDMYNJZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant NSD2 (942 to 1240 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 334.18, ALogP 2.25, HBA 6, HBD 1, PSA 78.85, QED 0.79
Compound (SMILES): CCOC(=O)NCC(C)c1c2n(c3ccc(OC)cc13)CCc1ccccc1-2
InChIKey: LDPWBYNELFVJPP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor assessed as inhibition constant
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.47, ALogP 4.72, HBA 4, HBD 1, PSA 52.49, QED 0.7
Compound (SMILES): Cn1cnnc1[C@@H](c1cccc(-c2cc(C(F)(F)F)c[nH]c2=O)c1)C1CCC1
InChIKey: RZWDFGBPPKSYAC-QGZVFWFLSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 388.39, ALogP 4.12, HBA 4, HBD 1, PSA 63.57, QED 0.73
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)cnc2NC(=O)c2ccc(OC(F)F)cc2)cc1
InChIKey: FFGDWECNJJHANN-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) in HEK293 cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.43, ALogP 5.4, HBA 5, HBD 1, PSA 65.38, QED 0.42
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(SC(F)(F)F)cc3)o2)c(F)c1
InChIKey: WWJRZATUTTWCDT-LRDDRELGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in CHO cells by cAMP assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 486.42, ALogP 4.33, HBA 7, HBD 2, PSA 89.28, QED 0.4
Compound (SMILES): Cc1cc(CC2(C(=O)N[C@H]3CCNC[C@@H]3F)CC2)ccc1F
InChIKey: BPNXJNYMFNXLOS-GJZGRUSLSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin from human SSTR4 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 308.37, ALogP 2.27, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): COC(=O)c1ccc(-c2nnn(CCCCCCNC(=O)CN)n2)cc1.Cl
InChIKey: AEMILUGHQSTRHG-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 360.42, ALogP 0.76, HBA 8, HBD 2, PSA 125.02, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O
InChIKey: NHQZJFCCMPOZRK-CMDAFTHHSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 1845.07
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccncc3)C1)C2
InChIKey: QPXQNADXYYSMMV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human muscarinic M2 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.46, HBA 4, HBD 0, PSA 49.33, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)cc1
InChIKey: MJMXHOMSRGAWAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 1237.5 nM (pChEMBL 5.909999847412109)
Descriptors: MW 437.55, ALogP 3.29, HBA 8, HBD 2, PSA 96.68, QED 0.59
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2Cc2ccccc2)n1)c1ccc(-c2ccc(NC(=O)c3ccc4nccn4c3)cc2)cc1
InChIKey: CBHGRCPKRJGSNN-DLLPINGYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 77.42 nM (pChEMBL 7.110000133514404)
Descriptors: MW 609.69, ALogP 6.78, HBA 8, HBD 2, PSA 113.75, QED 0.19
Compound (SMILES): O=C(NC1(C(=O)O)CCCCC1)c1cccc(OCc2cccnc2)c1
InChIKey: BHOYBPFQBYQELG-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 354.41, ALogP 3.18, HBA 4, HBD 2, PSA 88.52, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
InChIKey: BXMCIYKHTDLJNI-IKGGRYGDSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate assessed as dissociation constant incubated for 1 hrs by tracer based NanoBRET assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.91, ALogP 1.47, HBA 4, HBD 3, PSA 98.74, QED 0.69
Compound (SMILES): CN(C)c1cccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)c1
InChIKey: JTEXDTNZPAVSGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in COS-7 cells co-expressing NF-KappaB luciferase reporter assessed as suppression of luciferase reporter measured after 24 by beta-Gal activity assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 486.61, ALogP 3.74, HBA 10, HBD 2, PSA 95.23, QED 0.41
Compound (SMILES): Cl.O=C(CN1CCCC1)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: SVSLKJXUTJMMAU-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-EYF from monoclonal human NPFF2 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 455.65, ALogP 4.88, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): C=CC(=O)N1[C@@H]2CC[C@H]1C[C@@H](n1nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(Cl)c3)c3c(C)ncnc31)C2
InChIKey: JHULSUDSBNZWAW-AERCQKQUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 = 4588 nM (pChEMBL 5.340000152587891)
Descriptors: MW 554.05, ALogP 6.01, HBA 8, HBD 0, PSA 90.96, QED 0.25
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(C(=O)N3CCCC3)cc2)CC1.[I-]
InChIKey: SGBUWBODAIMRCS-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGM1
Assay: Partial agonist activity at human alpha9 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 316.47, ALogP 2.6, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COc1ccc2cc1OC/C=C\CNc1ncc(C(=O)N[C@H]3CC[C@H](C(=O)NC4CCN(C)CC4)CC3)c(n1)N2
InChIKey: YWILRIPPYUJHMX-MYTJMTPISA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 549.68, ALogP 3.09, HBA 9, HBD 4, PSA 129.74, QED 0.42
Compound (SMILES): CCCCC#Cc1nc2c(NC)nc(-c3ccco3)nc2n1[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: DACJMPASLFHHOI-CBLJQSSYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 397.44, ALogP 1.92, HBA 9, HBD 3, PSA 118.46, QED 0.44
Compound (SMILES): O=C(c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)N1CC(COc2cccc([C@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)C1
InChIKey: WXPDLMCIWWALOY-DYSCKZRXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 836.99, ALogP 5.9, HBA 10, HBD 5, PSA 164.66, QED 0.07
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4c(c3)OCO4)nn2)cc1F
InChIKey: YILMBCAVVIBYJY-SQQLFYIASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as luminescent signal by MAO-Glo-assay
Measurement: IC50 = 18.46 nM (pChEMBL 7.730000019073486)
Descriptors: MW 370.36, ALogP 2.92, HBA 6, HBD 1, PSA 61.2, QED 0.75
Compound (SMILES): CC(=O)N[C@]1(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)CC1(C)C
InChIKey: LNEHOBMDKKUHHQ-DHMIZTNRSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd > 51800 nM (pChEMBL 4.285999774932861)
Descriptors: MW 506.6, ALogP 1.13, HBA 5, HBD 4, PSA 141.83, QED 0.42
Compound (SMILES): c1ccc2c(Nc3ccncc3)cncc2c1
InChIKey: FLAHEXULHVZYHT-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to human alpha2B-adrenoceptor
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 221.26, ALogP 3.37, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1ccc(CCCN2C[C@H]3CC[C@@H](C2)N3c2ccccc2)cc1
InChIKey: XNBXGBXWXWXZDU-OYRHEFFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in beta-arrestin 2 recruitment incubated for 90 mins by HitHunter cAMP analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.45, ALogP 3.97, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3CCC2CCOCC2)c(C)c1
InChIKey: XXTQNUUFXVHHHD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 396.49, ALogP 3.61, HBA 7, HBD 1, PSA 70.31, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O
InChIKey: NTTGFTUKOBCOFP-UEOLRSCXSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1939.18
Compound (SMILES): COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)cc(Br)c1OC(=O)C(C)(C)C
InChIKey: MXAQFFKLNMZRSV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of GST-tagged human PARP2 incubated for 30 mins by chemiluminescence based UV/visible spectrophotometric analysis
Measurement: IC50 = 2069 nM (pChEMBL 5.679999828338623)
Descriptors: MW 446.3, ALogP 4.05, HBA 5, HBD 2, PSA 107.3, QED 0.46
Compound (SMILES): O=C(NCC(O)CO)c1cccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1
InChIKey: BMKBWXXWSNGFRE-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) transfected in HTLA cells co-transfected with tango plasmid assessed as beta-arrestin recrutiment incubated for 20 hrs by luminescence based microbeta2 microplate counter
Measurement: EC50 = 1582 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.44, ALogP 3.52, HBA 5, HBD 4, PSA 94.48, QED 0.43
Compound (SMILES): O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(C(=O)C2CC(C(=O)O[C@H]3CN4CCC3CC4)(c3ccccc3)C2)cc1
InChIKey: WGCKPVXJMKYCFT-LBIBYGOESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 706.84, ALogP 4.24, HBA 9, HBD 5, PSA 161.06, QED 0.07
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIKey: RIEBZGXWONXNSI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.55, ALogP 2.56, HBA 6, HBD 2, PSA 110.16, QED 0.62
Compound (SMILES): Cc1c(Nc2cc(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)ccn2)cccc1C(=O)NCCO
InChIKey: AOPHWJNNPYWXAA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) transfected in HTLA cells co-transfected with tango plasmid assessed as beta-arrestin recrutiment incubated for 20 hrs by luminescence based microbeta2 microplate counter
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 497.44, ALogP 5.48, HBA 4, HBD 3, PSA 74.25, QED 0.38
Compound (SMILES): N=C(NCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChIKey: LOQFOZRLPPGNQV-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: P67578
Assay: Inhibition of Staphylococcus aureus MetRS expressed in Escherichia coli BL21(DE3) cells measured after 2.5 hrs in presence of ATP by pre-transfer editing assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 477.4, ALogP 3.4, HBA 4, HBD 10, PSA 167.58, QED 0.17
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3Cl)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: SMXXGDKPPGHBSW-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 807.33, ALogP 8.88, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccccc2)C(=O)c2ccccc2)cc1
InChIKey: RYYSFLYMIIWLMK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 360.41, ALogP 3.65, HBA 3, HBD 2, PSA 69.64, QED 0.52
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=O)Cc3ccccc3)CN2C1=O
InChIKey: CFAHIOAXVOKBCK-WEROJUEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 6.13 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1224.43
Compound (SMILES): CCN1C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C12CCN(CC1CCS(=O)(=O)CC1)CC2
InChIKey: YWPWAHHZQJCKLE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by whole cell patch clamp recording
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 487.54, ALogP 3.15, HBA 5, HBD 0, PSA 78, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)/C(=C/c1ncc[nH]1)C(=O)N2
InChIKey: HQHVOOQRALQLFX-PTNGSMBKSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of recombinant human TLK2 (388 to end residues) using myelin basic protein as substrate incubated for 2 hrs in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 360.37, ALogP 3.16, HBA 4, HBD 3, PSA 96.11, QED 0.62
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCNC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2
InChIKey: RUEWBYJHKZNJTH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant human DPP9
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 743.95, ALogP 2.52, HBA 8, HBD 6, PSA 162.16, QED 0.1
Compound (SMILES): Cn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZIIFDOAWIVJDPA-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 1.1, HBA 6, HBD 3, PSA 100.5, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CC2CCc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC1
InChIKey: XDLGBDKJODSVNK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 532.64, ALogP 4.11, HBA 7, HBD 2, PSA 104.11, QED 0.38
Compound (SMILES): O=C(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(O)cc1
InChIKey: PRUZALDZCYGOSW-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.39, ALogP 2.01, HBA 4, HBD 5, PSA 131.52, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(CC2CC3CCC2C3)C1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: LILMGDHNUAKBHW-OCQMGLTQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 518.66, ALogP 1.62, HBA 6, HBD 3, PSA 133.91, QED 0.34
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(NC(=N)N)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: GFIRCBLJLBAPRI-BKFCSZODSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1238.47
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)C3CCCCC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: GBPOLIAUQKQMND-QFIPXVFZSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 572.74, ALogP 6.03, HBA 8, HBD 3, PSA 118.13, QED 0.23
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIKey: ULWDROLIWUHWAE-JZHBTDALSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 638.74, ALogP 3.12, HBA 7, HBD 4, PSA 151.93, QED 0.18
Compound (SMILES): O=C(OC1CCCNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: JAZSDMLXXIDKIJ-VPQXEIKNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 2.77, HBA 5, HBD 3, PSA 77.59, QED 0.65
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1
InChIKey: PFSBCTJHGXMEMF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.79, HBA 7, HBD 2, PSA 101.38, QED 0.5
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CC[S+]([O-])CCCC(F)(F)C(F)(F)F)C3)cc2F)N1CC(F)(F)F
InChIKey: DQHFRXVTKLGOJM-UKSUMOQTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at wildtype Estrogen receptor (unknown origin) transfected in SK-BR-3 cells co-transfected with estrogen receptor element incubated for 24 hrs in presence of beta-estradiol by Dual-Glo reporter gene assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 686.66, ALogP 7.17, HBA 4, HBD 2, PSA 57.36, QED 0.17
Compound (SMILES): Cn1cc(-c2cncc(-c3ccnc4nc[nH]c34)c2)c(C(F)(F)F)n1
InChIKey: ZQLRQOMWKSGOBT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 344.3, ALogP 3.44, HBA 5, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(N[C@@H](CC)CO)nc3c(C(C)C)cnn23)cc1
InChIKey: GYHRPYWPGXCVOY-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 173.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 425.54, ALogP 3.39, HBA 8, HBD 4, PSA 116.47, QED 0.39
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4cc(F)ccc4F)c3c2)COc2ccccc21
InChIKey: HWTDYDRWMVOEJO-NRFANRHFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIP3 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.44, ALogP 4.27, HBA 3, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): CN1CCC(COC(=O)[C@](O)(c2ccccc2)c2cccc(-c3ccc(CNC(=O)c4ccc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)cc4)s3)c2)CC1
InChIKey: XNSANJJVAXXKMK-FMZWIXTRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 786.95, ALogP 5.84, HBA 10, HBD 6, PSA 164.22, QED 0.07
Compound (SMILES): CC(c1cnn(C(C)(C)C)c(=O)c1Cl)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: AYKQXBORIBUYFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 457.9, ALogP 3.49, HBA 9, HBD 2, PSA 124.74, QED 0.48
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C2CCCC2)c(=O)n3C2CCCC2)c(C)c1
InChIKey: RIINOZOVUUXHFK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.53, ALogP 5.49, HBA 6, HBD 1, PSA 61.08, QED 0.61
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC=C(c2ncnc3[nH]cc(C4CC4)c23)CC1
InChIKey: RXNNVMXDYOSEDL-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 377.42, ALogP 4.3, HBA 3, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): C[C@@H](CN1CCC1)NC(=O)c1cc(-c2ccnc(Nc3ccc4c(c3)OCO4)n2)nn1C
InChIKey: HWLBWROSXNPWEJ-AWEZNQCLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of SYK in mouse BaF3-TEL/SYK cells in absence of IL-3 stimulation
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.49, ALogP 2.17, HBA 9, HBD 2, PSA 106.43, QED 0.58
Compound (SMILES): CCC[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JDLRDSVOOPYACB-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 378.45, ALogP 2.53, HBA 5, HBD 1, PSA 96.8, QED 0.72
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-n5cncn5)c4)CC3)cc2)cc1OC
InChIKey: OYMDMMQFMIOLTM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 684.75, ALogP 6.28, HBA 10, HBD 2, PSA 140.82, QED 0.17
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CCNC(=O)c3cc4cnccc4[nH]3)CC1)c1nnc(C)n1-2
InChIKey: KDQRDBUPLHFYBU-MHZLTWQESA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 655.23, ALogP 6.12, HBA 8, HBD 2, PSA 121.16, QED 0.22
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: FCJFDVCBTQVEHC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 579.63, ALogP 7.55, HBA 5, HBD 2, PSA 88.16, QED 0.21
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: XAAZYOXXBPRYRS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 812.95, ALogP 9.11, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(COS(N)(=O)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: ZFMJBCDUMLVZJM-ROUWMTJPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Competitive inhibition of human CA IX using 4-nitrophenyl acetate as substrate
Measurement: Ki = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 600.89, ALogP 5.45, HBA 6, HBD 2, PSA 138.78, QED 0.39
Compound (SMILES): CCNCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21.Cl.Cl
InChIKey: YPGNGNROLOCUJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 381.48, ALogP 5.3, HBA 3, HBD 3, PSA 61.43, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)cc1
InChIKey: WHESKSKXFHVUOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 712.75 nM (pChEMBL 6.150000095367432)
Descriptors: MW 423.52, ALogP 3.41, HBA 8, HBD 3, PSA 105.47, QED 0.53
Compound (SMILES): Cc1cc(F)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: XUECAPPDLVRRFO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 340.4, ALogP 4.04, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): O=C(NC(Cc1ccc(F)cc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: NDNZOYVOZZVRHZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 394.4, ALogP 3.23, HBA 4, HBD 2, PSA 88.52, QED 0.61
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccccc3)cc2/C1=C/c1ccn[nH]1
InChIKey: RXNDABYNUUPXGA-WJDWOHSUSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of recombinant human TLK2 (388 to end residues) using myelin basic protein as substrate incubated for 2 hrs in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 330.35, ALogP 3.15, HBA 3, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): COc1cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)cc(OC)c1OC
InChIKey: OVAZAZUCHCTQNI-HNNXBMFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of SYK in mouse BaF3-TEL/SYK cells in absence of IL-3 stimulation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 481.56, ALogP 2.47, HBA 10, HBD 2, PSA 115.66, QED 0.45
Compound (SMILES): CCc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: JQQLQJPCXNPDNY-RWYGWLOXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 848.04, ALogP 8.37, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): O=C(c1ccc(OCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)N1CC(C(=O)O[C@@H]2CN3CCC2CC3)(c2ccccc2)C1
InChIKey: QFRVKHZZZPVSQW-QPPIDDCLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 728.85, ALogP 4.67, HBA 9, HBD 4, PSA 144.43, QED 0.13
Compound (SMILES): CCS(=O)(=O)N1CCC(CCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: OXEYNVYHDLCXBT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 90.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 453.57, ALogP 3.01, HBA 7, HBD 2, PSA 122.79, QED 0.46
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc3ccccc3n1)NC2(C)C
InChIKey: SOKITGOTJCBZJL-GPMSIDNRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1cc(C#N)ncc1Nc1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1
InChIKey: WNRPEWOKKBFKRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 372.4, ALogP 2.4, HBA 10, HBD 3, PSA 143.25, QED 0.49
Compound (SMILES): C[C@H]1CN(C2CCN(c3cc(Cl)ccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: GQUVGWGVUVRLTF-KKSFZXQISA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(thiazol-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from mouse His-tagged CHI3L1 incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 420.38, ALogP 4.69, HBA 4, HBD 0, PSA 28.6, QED 0.72
Compound (SMILES): CN(CCO)c1nc(N)c(C(=O)NC(=N)N)nc1-c1ccc(Cl)cc1Cl
InChIKey: JDSOUZWKOBDOGP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of rat NHE1 expressed in Chinese hamster ovary cells (AP-1) measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.25, ALogP 1.08, HBA 7, HBD 5, PSA 154.24, QED 0.37