lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)c3ncn(C)c3c2)c2cc[nH]c2c1=O
InChIKey: CBGFEMSXMIJQKG-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: IC50 Measurements for Inhibitors Using TAF1-BD2 TR-FRET Binding Assay: His/Flag epitope tagged TAF1-BD21504-1635 was cloned, expressed, and purified to homogeneity. TAF1-BD2 binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound 1000 (Example 124) with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate TAF1-BD2 (6 nM final) was combined with biotin-ligand (50 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6×His antibody (Perkin Elmer AD0110) and SureLight¿ Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 25 nMolar APC-SA, respectively. After twenty minutes of equilibration, the plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit. Novel compound 1000 and the TAF1-BD2 TR-FRET Binding Assay described above represent additional embodiments of the invention.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.5, ALogP 2.93, HBA 6, HBD 1, PSA 85.15, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)O)c(NC(=O)c3ccc(-c4nc5cc(Cl)c(Cl)cc5[nH]4)cc3)c2)cc1
InChIKey: VYECMDZCRRIGIZ-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 527.37, ALogP 7.03, HBA 4, HBD 3, PSA 118.87, QED 0.23
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCc3sc(C(=O)NCC(O)CN4CCc5ccccc5C4)cc3C2)cc1
InChIKey: NIBDPXQBVXGVJT-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 518.68, ALogP 3.16, HBA 6, HBD 2, PSA 76.12, QED 0.5
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)n([C@H]1CC[C@@](C)(O)CC1)c(=O)n2C
InChIKey: FAPBUMXELNHUHE-NXHRWCDGSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using fluorescein-EPPLSQEAFADLWKK as substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins TR-FRET assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 408.47, ALogP 2.09, HBA 10, HBD 2, PSA 115.16, QED 0.53
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)CCC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZPULOMFPBHUQMS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.46, ALogP 0.56, HBA 8, HBD 1, PSA 125.67, QED 0.56
Compound (SMILES): CCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIKey: DZOWZIPXYRXFPS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 240.26, ALogP 0.8, HBA 4, HBD 2, PSA 92.02, QED 0.57
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SUTJRLHHVCVIPX-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.62, ALogP 1.96, HBA 8, HBD 1, PSA 125.67, QED 0.44
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(C(O)CC(F)(F)F)ccc23)c1
InChIKey: HVTNBBDNVFAEJV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.48, ALogP 5.48, HBA 3, HBD 2, PSA 51.18, QED 0.35
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(OCC(=O)O)cc21
InChIKey: JFWYGERUVTYYGC-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.45, ALogP 3.8, HBA 5, HBD 2, PSA 84.58, QED 0.49
Compound (SMILES): Nc1c(C(=O)N[C@@H]2CCc3cc(OCc4ccccc4)ccc32)[nH]c(=O)[nH]c1=O
InChIKey: LZSVSZJDLSTBAJ-MRXNPFEDSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase expressed in African green monkey COS7 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 392.42, ALogP 1.64, HBA 5, HBD 4, PSA 130.07, QED 0.52
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)nc1-c1ccc2c(c1)C1(CC1)NC2=O
InChIKey: MJRYPSNMSXBPGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 447.52, ALogP 2.57, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): Br.CN1CC(c2ccc(-c3ccccc3)cc2)OC2CCCCC21
InChIKey: JATYQSPJQLCZGR-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat liver microsomes assessed as reduction in [3H]FPP conversion to squalene preincubated for 10 mins followed by [3H]FPP addition and measured after 10 mins by scintillation counting method
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 307.44, ALogP 4.67, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COc1ccc(F)c([C@H]2CC[C@H](COc3cccc([C@H](C4CC4)[C@@H](C)C(=O)O)c3)CC2)c1
InChIKey: HIZJLJKRIIOELO-RHSUCHPKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as induction of intracellular calcium mobilization by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 440.56, ALogP 6.4, HBA 3, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): CC(C)n1nc(C#Cc2cccc3c(Nc4ccc(Cl)c(C(F)(F)F)c4)nccc23)c2c(N)ncnc21
InChIKey: POMAZTGTFGSZMI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant His-tagged BRAF V600E mutant (unknown origin) (444-723 residues) expressed in Escherichia coli BL21(DE3)-RIL using MEKK97R as substrate assessed as reduction in phosphorylation incubated for 20 mins by immunoblot assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 521.93, ALogP 6.35, HBA 7, HBD 2, PSA 94.54, QED 0.27
Compound (SMILES): COc1cc(NCc2cc3cc(C(F)(F)F)ccc3[nH]c2=O)ccc1C#N
InChIKey: FJTQXYUFLWOBDV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 373.33, ALogP 4.04, HBA 4, HBD 2, PSA 77.91, QED 0.72
Compound (SMILES): Cl.NCc1cc(OCc2cccc(C(=O)N3C[C@H](O)[C@@H](F)C3)c2)nc(C(F)(F)F)c1
InChIKey: APAIUQMETGPQBM-YYLIZZNMSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 413.37, ALogP 2.29, HBA 5, HBD 2, PSA 88.68, QED 0.73
Compound (SMILES): COc1cc(NCc2cc3ccccc3[nH]c2=O)ccc1C#N
InChIKey: LPHVOAHPNPOSNP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 305.34, ALogP 3.02, HBA 4, HBD 2, PSA 77.91, QED 0.78
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)CC1.Cl
InChIKey: SNLQNYOOKITUPG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) (unknown origin) expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate measured after 150 mins in presence of ATP by ADP-glo reagent based luminescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 381.51, ALogP 3.19, HBA 8, HBD 1, PSA 70.07, QED 0.73
Compound (SMILES): CCC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1C1CCCCC1
InChIKey: CIVHCWKAUJYNDC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 327.42, ALogP 4.08, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CC(=O)c1ccc(OCCCCCN2CCc3ccccc3C2)cc1O
InChIKey: MJOAXIJUIVMWRP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 353.46, ALogP 4.2, HBA 4, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4C[C@@H]5C[C@H]4CN5)cc3)sc2n1
InChIKey: VSUINSXMIMTYLR-RDJZCZTQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 407.54, ALogP 2.71, HBA 6, HBD 3, PSA 83.28, QED 0.61
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@@H](c2cc(OC)c3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CC(C)(C)CCC
InChIKey: OAEWNSKRLBVVBV-OBTVHEKISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: [125I]-endothelin-1 saturation binding
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 532.72, ALogP 5.54, HBA 6, HBD 1, PSA 88.54, QED 0.32
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCc3nc[nH]c(=O)c3C2)cc1
InChIKey: HAIGWLWDNUVPBJ-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incubated for 30 mins by NAD-dependent dehydrogenase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.29, ALogP 0.67, HBA 4, HBD 2, PSA 103.36, QED 0.85
Compound (SMILES): COc1ccc(-n2c(C(OC(C)(C)C)C(=O)O)c(C)c3ccccc32)cc1
InChIKey: PDVIKDBXKUUQAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant full length C-terminal His-tagged HIV1 integrase expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of recombinant C-terminal FLAG-tagged LEDGF/p75-induced integration of viral 32-mer blunt-ended U5 DNA into pBR322 DNA preincubated with enzyme for 30 mins followed by viral and target DNA addition and subsequent addition of LEDGF/p75 after 5 mins measured after 90 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.45, ALogP 4.89, HBA 4, HBD 1, PSA 60.69, QED 0.7
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1-c1cc2cnn([C@@H](CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)c2cc1C
InChIKey: GLNZNFHAEQNMBZ-MHZLTWQESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human full length GCGR transfected in HEK293 cells assessed as reduction in glucagon-induced cAMP response by LANCE TR-FRET assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 551.61, ALogP 7.18, HBA 4, HBD 2, PSA 84.22, QED 0.23
Compound (SMILES): CC(c1ccccc1)c1cc(=O)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: AJHZDTVNCDDNPL-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 417.82, ALogP 5.51, HBA 3, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): Cn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCCF)cc21
InChIKey: VJFFWHLKYLRUSN-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 403.46, ALogP 3.56, HBA 4, HBD 2, PSA 67.15, QED 0.52
Compound (SMILES): N#Cc1ccc2oc(=O)n(CC(=O)c3c[nH]c4ccccc34)c2c1
InChIKey: VBYIRIIBJHUIPU-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 96700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 317.3, ALogP 2.83, HBA 5, HBD 1, PSA 91.79, QED 0.59
Compound (SMILES): Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: FUFQSQIDXQMXCV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils preincubated for 10 mins followed by Ca2+ ionophore A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 423.93, ALogP 6.48, HBA 4, HBD 2, PSA 63.25, QED 0.39
Compound (SMILES): Cc1c(C2(C(F)(F)F)CC2)nc(C2CC2)n1-c1c(Cl)ccc(N2CC3(CC(C(=O)O)C3)C2)c1Cl
InChIKey: ATOAVZQFLCOJQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in Con A/IL-23-stimulated IL-17 secretion after 72 hrs by ELISA
Measurement: IC50 = 1342 nM (pChEMBL 5.869999885559082)
Descriptors: MW 514.38, ALogP 6.26, HBA 4, HBD 1, PSA 58.36, QED 0.51
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(C2CCCC2)C2=C(CCCC2=O)N1
InChIKey: FTXMZBSYRAZADP-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 364.49, ALogP 4.62, HBA 3, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): COc1ccc(-c2cnc3sc(NCc4ccncc4)nn23)cc1OC
InChIKey: VIGSQEUKTGDVBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 2128 nM (pChEMBL 5.670000076293945)
Descriptors: MW 367.43, ALogP 3.48, HBA 8, HBD 1, PSA 73.57, QED 0.56
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(NC5CC5)nn34)cc2s1
InChIKey: MRFFMALERXPRTF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type phosphorylated MET (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 511.64, ALogP 2.91, HBA 11, HBD 3, PSA 121.6, QED 0.33
Compound (SMILES): O=C1NCCCC(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: BNWSRXXSGFRWJF-CCDWMCETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation by EIA method
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 515.61, ALogP 1.82, HBA 4, HBD 4, PSA 123.4, QED 0.42
Compound (SMILES): COc1cc(OC)c(OC)cc1CC(=O)c1ccc2c(c1OC)C=CC(C)(C)O2
InChIKey: PXXUFFIIMIAHLC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to recombinant human full-length C-terminal His-tagged HSP90alpha N-terminal domain (1 to 732 residues) expressed in Escherichia coli after 1 hr by fluorescence polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 398.46, ALogP 4.33, HBA 6, HBD 0, PSA 63.22, QED 0.65
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ccc(F)cc23)ncc1F
InChIKey: HRGUVEJGZAKLLD-CERTXYRMSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 398.41, ALogP 4.2, HBA 4, HBD 3, PSA 90.9, QED 0.61
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: KVAZQWCHSBEFOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 27350 nM (pChEMBL 4.559999942779541)
Descriptors: MW 473.5, ALogP 3.38, HBA 6, HBD 1, PSA 72.28, QED 0.57
Compound (SMILES): OC1CC(NCc2ccccc2)CCc2sccc21
InChIKey: GSSRNSHXCDBXPR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-ifenprodil from GluN2B (unknown origin) expressed in rat L(tk) cells measured after 120 mins by scintillation counting analysis
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 273.4, ALogP 3.28, HBA 3, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(F)(F)CO)cc21
InChIKey: CIWQTPWVRADPKB-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 408.45, ALogP 4.42, HBA 4, HBD 2, PSA 58.28, QED 0.5
Compound (SMILES): CCC(CC)(C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: AAANFBRBVCTCKW-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.04, ALogP 5.05, HBA 5, HBD 2, PSA 105.47, QED 0.45
Compound (SMILES): C[C@]1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC[C@H](C(=O)O)CC1
InChIKey: MTGKHQWAOPFIAB-HDBFHEOPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat LBD (267 to 516 residues) expressed in human Jurkat cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 641.58, ALogP 6.3, HBA 4, HBD 1, PSA 91.75, QED 0.3
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(c3nnc([C@H](C)NC(=O)OC(C)(C)C)o3)CCCC(C)(C)[C@@H]1CC2
InChIKey: JEUGHLRRSHSQJG-LGNVEDGCSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 499.65, ALogP 6.25, HBA 7, HBD 3, PSA 117.71, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QNNCJPUEYBYAKK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.47, ALogP 2.21, HBA 7, HBD 1, PSA 112.08, QED 0.54
Compound (SMILES): COc1c([C@H](C)Nc2ncnc3[nH]cnc23)cc(Cl)c(C)c1-c1cnn(C)c1
InChIKey: VOJPLGPNKZQWGM-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bisphosphate as substrate incubated for 120 mins by [gamma-33P]ATP based SPA assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 397.87, ALogP 3.9, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): Cc1cc(OC(C)C)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
InChIKey: REQXSAOLNCUPGK-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 366.41, ALogP 2.54, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): Cl.Cl.NC(=O)c1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)cc1
InChIKey: CKOUPVKEKHLGGC-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 598.65, ALogP 5.13, HBA 6, HBD 4, PSA 114.71, QED 0.21
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccc(S(N)(=O)=O)cc3)cnc2N)cc1
InChIKey: UASOMFWUCAFUPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 368.42, ALogP 1.74, HBA 5, HBD 3, PSA 142.16, QED 0.64
Compound (SMILES): CN(Cc1cc(-c2ccccc2)no1)C(=O)C=C1CCN(C#N)C1
InChIKey: AAHPDBORUYUVBD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 322.37, ALogP 2.41, HBA 5, HBD 0, PSA 73.37, QED 0.64
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc(-c3ccc4ccccc4c3)nc(N)n2)[C@H]1O
InChIKey: MHAGRBNTMLLXCR-VIYGXFRKSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of (3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-di-methoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside) fluorescent probe from human recombinant galectin-3 expressed in Escherichia coli BL21 (DE3) by competitive fluorescence polarization assay
Measurement: Kd = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 427.46, ALogP 0.85, HBA 9, HBD 4, PSA 140.18, QED 0.45
Compound (SMILES): Cc1cc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)cs1
InChIKey: AYAACBJWHNAPHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of CB1 receptor (unknown origin) assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 342.85, ALogP 6.02, HBA 2, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): NC(=O)c1ccc(C(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)cc1
InChIKey: FQUMSYXDXWDTQP-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incubated for 30 mins by NAD-dependent dehydrogenase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.4, ALogP 1.73, HBA 4, HBD 2, PSA 109.15, QED 0.73
Compound (SMILES): NC(=S)c1cc(-c2cn(CCC(F)F)c3cc(CO)ccc23)c2[nH]cnc2c1
InChIKey: MRZKIIFVEDCKBN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.45, ALogP 3.97, HBA 4, HBD 3, PSA 79.86, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2cc3cnccc3s2)n1
InChIKey: UWGGOJHRAMGQCH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in Sf9 insect cells using casein as substrate incubated for 60 mins in presence of [33P]-ATP by radiometric assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 466.6, ALogP 5.84, HBA 7, HBD 1, PSA 79.42, QED 0.33
Compound (SMILES): COc1cccc(CN2CCc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIKey: HEUFUBCFMCIRKR-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 488.59, ALogP 6.63, HBA 4, HBD 1, PSA 54.7, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc(Br)cc1
InChIKey: VCXQRDFGBFECDT-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 624.95, ALogP 6.57, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(N)=S)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: OCIOPFFPSPBWHV-LEXAFCJOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 550.73, ALogP 1.72, HBA 5, HBD 5, PSA 142.58, QED 0.3
Compound (SMILES): CC(O)C(=O)Nc1cc(Oc2ccc(Nc3nccc4[nH]cc(-c5ccc(F)cc5)c(=O)c34)cc2F)ccn1
InChIKey: RJPWJBZOGOJRIA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of purified recombinant VEGFR2 kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 288.9 nM (pChEMBL 6.539999961853027)
Descriptors: MW 529.5, ALogP 5.12, HBA 7, HBD 4, PSA 129.23, QED 0.23
Compound (SMILES): CCCn1c(NC(=O)c2nccc3ccccc23)nc2cc(C(N)=O)cc(OC)c21
InChIKey: BBZBUKVJZBXMHB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.44, ALogP 3.35, HBA 6, HBD 2, PSA 112.13, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: LFPFKBKYQNAEGD-HLVIJMQDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 257.97 nM (pChEMBL 6.590000152587891)
Descriptors: MW 2454.71
Compound (SMILES): O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2)C1CNC1
InChIKey: XYDMUEIEBFAPHD-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 370.5, ALogP 2.83, HBA 6, HBD 3, PSA 66.05, QED 0.66
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)Nc3ccc(-c4ccccc4)cn3)[C@H]2C1
InChIKey: XUNOMIYWTZFYRV-SJORKVTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 333.4, ALogP 2.77, HBA 4, HBD 1, PSA 72.26, QED 0.86
Compound (SMILES): O=C(CSC(=S)N1CCN(C2CCCCC2)CC1)Nc1cccc(NC(=O)c2ccccn2)c1
InChIKey: LEJGIQZIEVESEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in human A549 cells incubated for over night by ELISA method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 497.69, ALogP 4.24, HBA 6, HBD 2, PSA 77.57, QED 0.58
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccnc(OC)c4)cc3s1)CCNC2
InChIKey: HUNCNCHGZCSSRD-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 523.68, ALogP 4.31, HBA 9, HBD 3, PSA 97.4, QED 0.27
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)Cc2ccccc2)cc1Br
InChIKey: PYLVVDNHUGVMGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 477.36, ALogP 0.79, HBA 6, HBD 3, PSA 143.63, QED 0.54
Compound (SMILES): CC(C)CC[C@H](NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1)C(N)=O
InChIKey: WPEZMLFICVYMRE-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 462.55, ALogP 2.4, HBA 6, HBD 4, PSA 145.13, QED 0.37
Compound (SMILES): O=C(O)CCc1ccc(COc2ccc3c(c2)CCC3)cc1
InChIKey: MJXUNTFOTRPPSB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-DBD fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 3.77, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): CC[C@H]1c2c(ccc3ccccc23)OC[C@@]1(C)N
InChIKey: VJNPMMDFGRNRMT-XJKSGUPXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from human recombinant 5-HT1A expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 241.33, ALogP 3.44, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1ccccc1OCCNCCCOc1cccc2[nH]c3ccccc3c12
InChIKey: ZIIMCNZAFNETMV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed in HEK293T cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 390.48, ALogP 4.77, HBA 4, HBD 2, PSA 55.51, QED 0.38
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccc(O)cc2)C1=O
InChIKey: HEVHIURIMIMQGN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 380.49, ALogP 3.22, HBA 4, HBD 1, PSA 53.01, QED 0.88
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: CRQSMHIXGLLMKT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.87, ALogP 3.19, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(C(F)(F)F)c3)sc2n1
InChIKey: GMNMMHJWZASYSZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.53, ALogP 3.59, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCCS(C)(=O)=O)cc3)n(C)c2c1
InChIKey: BNHQPQOSMPLPDD-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 555.07, ALogP 2.99, HBA 8, HBD 1, PSA 128.61, QED 0.4
Compound (SMILES): Cc1cc(Nc2nc(-c3ccccc3)nc3ccccc23)ccc1I
InChIKey: WHLCQCXSSXKYIJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 437.28, ALogP 5.95, HBA 3, HBD 1, PSA 37.81, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: QQBVMPFMAWWLKK-XQUALCHDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP AlphaScreen assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 612.74, ALogP -1.05, HBA 7, HBD 9, PSA 250.07, QED 0.06
Compound (SMILES): Cc1cc(C(=O)NCc2nnn[nH]2)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: CAKRZHDTHGXAHW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 480.88, ALogP 2.97, HBA 7, HBD 3, PSA 129.73, QED 0.5
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: WNBVXSKZKZLWPY-ZSQFBXSQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 657.72, ALogP 2.36, HBA 9, HBD 6, PSA 224.56, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HMSLMAKBLFCTRM-LSUFHHKESA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.461 nM (pChEMBL 9.34000015258789)
Descriptors: MW 3793.24
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc3c(cnn3C(CC3CCCCC3)c3ccc(C(=O)NCCC(=O)O)cc3)c2)cc1
InChIKey: AOYSALLRSAQXLS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 551.73, ALogP 7.77, HBA 4, HBD 2, PSA 84.22, QED 0.22
Compound (SMILES): Cc1c(-c2cccc(-c3nnn[nH]3)c2)c2[nH]c3ccccc3c2[nH]c1=O
InChIKey: UNUXXTKYOBXGHW-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in HEK cells assessed as reduction in ATP induced calcium influx
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 342.36, ALogP 3.16, HBA 4, HBD 3, PSA 103.11, QED 0.46
Compound (SMILES): COc1cc(C(=O)Nc2c(Cl)cccc2Cl)cc(OC)c1OC
InChIKey: SAPQVWMTQBMBKG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Uncompetitive inhibition of electric eel BChE using varying levels of butyrylcholine chloride as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 356.21, ALogP 4.27, HBA 4, HBD 1, PSA 56.79, QED 0.87
Compound (SMILES): C[C@H](CC[C@@H](O)C1CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YGYRVCWLOZJWRP-WWTHFBDISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 414.67, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4ccc(Cl)cc4)n[nH]c3n2)cc1
InChIKey: XIWWTUGICZGQKO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using peptide substrate measured after 1 hr by LanthaScreen assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 321.77, ALogP 4.65, HBA 3, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): CC(C)(C)CNc1nccc(N2CCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WVOSDYJKDMKSJF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of 10 nM [3H]-histamine from human H4R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 249.36, ALogP 1.34, HBA 5, HBD 2, PSA 53.08, QED 0.85
Compound (SMILES): COCC(=O)N1Cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2CC1C.O=C(O)C(F)(F)F
InChIKey: WNXZIDFIQPATFC-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 511.52, ALogP 3.4, HBA 7, HBD 1, PSA 79.82, QED 0.54
Compound (SMILES): C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nnc(Cl)n4n3)CC2)cc1
InChIKey: IPCCFHHXDRGUOQ-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 484, ALogP 2.7, HBA 8, HBD 0, PSA 79.1, QED 0.53
Compound (SMILES): N#Cc1cccc(/C=C/C(=O)c2ccc(B(O)O)cc2)c1
InChIKey: TXAAMGTWMYWEKM-RUDMXATFSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 277.09
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)C[C@H](C)N[C@@H]2C
InChIKey: JYJYKJLZNDQJAD-QWHCGFSZSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.62, ALogP 5.2, HBA 7, HBD 3, PSA 75.28, QED 0.36