lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(F)cc2)cc1
InChIKey: PNRIPFQIIIJUQE-QHCPKHFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.64, ALogP 4.61, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1c(C)cccc1F
InChIKey: OKONPLQXNKXWOJ-FQLPYIGMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 768.79, ALogP 4.46, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(Cl)cc3C2)CC1
InChIKey: BVRQFYBVYHOVEQ-RHDGDCLCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.93, ALogP 3.92, HBA 2, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1C(=O)C(COC(=O)[C@H](O)[C@H](C)O)=CC2=O
InChIKey: WTPCVDMJSKOJKE-VXJMVHJBSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of beta2 subunit of 20S proteasome in human erythrocytes using Boc-LRR-MCA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence spectrophotometric analysis
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 476.57, ALogP 1.65, HBA 8, HBD 3, PSA 133.66, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC)NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)[nH]5)ccc4c3)cc2[nH]1
InChIKey: ZFSLWZOHYKVMLI-WQIINBNLSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 805.98, ALogP 7.78, HBA 8, HBD 5, PSA 186.67, QED 0.08
Compound (SMILES): CC/C=C\C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccccc45)n2)CSCC3)c(OC)cc1N(C)CCN(C)C
InChIKey: HONXHUSIBHCYQH-JYRVWZFOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using biotin as substrate in presence of ATP by mobility shift assay based ELISA
Measurement: IC50 = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 599.81, ALogP 6.08, HBA 9, HBD 2, PSA 87.55, QED 0.2
Compound (SMILES): COc1ccccc1COc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UNPKTPYWRLSYLJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at His-tagged human RORgammaT assessed as induction of biotinylated SRC-1 peptide recruitment after 1 hr by TR-FRET assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 426.49, ALogP 2.85, HBA 5, HBD 2, PSA 107.72, QED 0.58
Compound (SMILES): Cn1cc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC2=O)c2ccccc21
InChIKey: OZMMGQIVASFHMT-MGUFQOSJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 591.71, ALogP 2.67, HBA 5, HBD 3, PSA 112.54, QED 0.32
Compound (SMILES): Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1ccccc1Cl
InChIKey: YHJSTWTVQFIRCS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH preincubated for 10 mins followed by PHOME substrate addition and measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 1499.5 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.93, ALogP 6.48, HBA 4, HBD 2, PSA 63.25, QED 0.39
Compound (SMILES): Nc1ncnn2c(-c3cccc(CN4CCOCC4)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIKey: UUPBOPJHEGFLJR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in BCR-stimulated human B cells assessed as suppression of CD86 expression after 18 hrs by FACS analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.55, ALogP 3.03, HBA 9, HBD 1, PSA 95.73, QED 0.49
Compound (SMILES): N#Cc1cnc(NC(=O)CCCOc2cccc(Cl)c2)s1
InChIKey: ZPCRELNDAGUJMQ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in J-Lat 10.6 cells harboring LTR driven GFP reporter co-expressing CMV driven RFP reporter assessed as LTR-driven gene expression incubated for 48 hr by FACSCalibur flow cytometry
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 321.79, ALogP 3.47, HBA 5, HBD 1, PSA 75.01, QED 0.83
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCN1CCCN(c2ccc(Cl)cc2)CC1
InChIKey: DRIAFTYDAHWRDE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 403.35, ALogP 4.95, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): O[C@@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1
InChIKey: YGACXVRLDHEXKY-HJXMPXNTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3c(n2)N2CCCC[C@@H]2C3)cn1
InChIKey: ROQYXPYWCLAQKK-GFCCVEGCSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 420.44, ALogP 2.89, HBA 7, HBD 1, PSA 80.4, QED 0.8
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccccc1
InChIKey: IOCMJUXJUBZFSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 323.44, ALogP 3.63, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): Cn1cccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)c1=O
InChIKey: LEVPMQPHTKJABL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: In Vitro Biochemical Assay: Please see paper.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.76, ALogP 2.49, HBA 4, HBD 2, PSA 66.89, QED 0.78
Compound (SMILES): COc1cc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)ccc1F
InChIKey: AAPTXMSGLFKNLY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 431.47, ALogP 3.82, HBA 6, HBD 2, PSA 95.06, QED 0.5
Compound (SMILES): CCc1cccc(N2CCN(C[C@@H](F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIKey: OTSVAHKQZLNXPN-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 456.99, ALogP 4.66, HBA 3, HBD 2, PSA 51.37, QED 0.52
Compound (SMILES): Fc1ccc(-c2cc(Nc3ccncc3)c3cc[nH]c3n2)c(F)c1
InChIKey: ILRGLUAABODDJU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 322.32, ALogP 4.65, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)c1ccccn1
InChIKey: FNGDHPYZIOFVLB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 277.33, ALogP 2.97, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIKey: IEXJAHHTWULZER-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluorescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 454.53, ALogP 3.25, HBA 7, HBD 0, PSA 71.7, QED 0.53
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(F)c2C(=O)O)c1=O
InChIKey: VNQIDHNDEPDUTF-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 414.44, ALogP 0.85, HBA 7, HBD 2, PSA 110.56, QED 0.7
Compound (SMILES): O=c1oc2ccccc2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cc4ccccc4oc3=O)[C@H]2O)[C@@H]1O
InChIKey: NUVVBMDSAGKGGC-PBGHOUHASA-N
Target: Galectin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05162
Assay: Competitive binding affinity to recombinant human galectin-2 after 5 mins in presence of fluorescent probe ,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside by fluorescence polarization assay
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 674.68, ALogP -0.02, HBA 15, HBD 6, PSA 218.72, QED 0.12
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1CCCC1
InChIKey: CZQMPFCNIINMMC-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.64, ALogP 5.25, HBA 8, HBD 1, PSA 75, QED 0.35
Compound (SMILES): C#CCSc1nc(-c2cc(OC)c(OC)c(OC)c2)c(C#N)c(N2CCSCC2)n1
InChIKey: FDNHHFKQNQYEFV-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.57, ALogP 3.32, HBA 9, HBD 0, PSA 80.5, QED 0.36
Compound (SMILES): COc1cc(Nc2ncnc3ccc(C(F)(F)F)cc23)cc(OC)c1OC
InChIKey: OGYXEJMRZBYWMY-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of GAK (unknown origin) by in-cell pulse based assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 379.34, ALogP 4.42, HBA 6, HBD 1, PSA 65.5, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CN.Cl
InChIKey: CQLWXGXVWHPHPU-HVHKRRFMSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P33072
Assay: Inhibition of LOX in bovine aorta using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.53, ALogP 3.69, HBA 5, HBD 1, PSA 77.56, QED 0.62
Compound (SMILES): O=c1c2c(F)ccn2nc([C@@H]2CCCN2c2ncnc3[nH]cnc23)n1-c1ccccc1
InChIKey: SKZJHAACVHOCGG-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.42, ALogP 2.63, HBA 8, HBD 1, PSA 97, QED 0.49
Compound (SMILES): COc1ccc(C(=O)C2=C3OC(C)(C)[C@@H](CC=C(C)C)C[C@@]34C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C2=O)C4=O)cc1O
InChIKey: GEMUMPJYCDKSDU-OAKZDBKWSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 (unknown origin) assessed as reduction in p53 acetylation
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 616.84, ALogP 8.89, HBA 6, HBD 1, PSA 89.9, QED 0.13
Compound (SMILES): C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(F)cc2[nH]c1=O
InChIKey: TZKQLILAWIHUMT-VIFPVBQESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human Myc-DDK-tagged IDH1 R132C mutant using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 45 mins by diaphorase/resazurin dye based assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.79, ALogP 3.06, HBA 5, HBD 2, PSA 90.68, QED 0.74
Compound (SMILES): COc1ccccc1Cc1cc(C)nn(C(C(=O)Nc2ccc(Cl)cc2)C2CC2)c1=O
InChIKey: QKYWWIGVOYDYMO-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.93, ALogP 4.39, HBA 5, HBD 1, PSA 73.22, QED 0.59
Compound (SMILES): Cc1c(-c2nnc(SCC(=O)c3ccc(-c4ccccc4)cc3)[nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: OBLWRMHNPVGEIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 531.62, ALogP 3.65, HBA 9, HBD 2, PSA 149.51, QED 0.23
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(N6CCCCC6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: FUOGGFONJGKYNE-YSZDWGKDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 540.75, ALogP 6.08, HBA 5, HBD 0, PSA 34.17, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1F
InChIKey: ZOEIOUGYWBQJBH-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 Pheophorbide A addition by Pheophorbide A assay
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 345.38, ALogP 5.19, HBA 4, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): N#CN1CC(C(=O)Nc2cn(-c3ccccc3)cn2)CC(F)(F)C1
InChIKey: PAWCTLQUARPXTG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.33, ALogP 2.25, HBA 5, HBD 1, PSA 73.95, QED 0.88
Compound (SMILES): CCCCCCC(Sc1nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2s1)C(=O)O
InChIKey: WXLBCSJFFSKTIG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at Gal4-fused PPARgamma LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 484.69, ALogP 7.36, HBA 5, HBD 2, PSA 79.29, QED 0.23
Compound (SMILES): CN(CCc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12
InChIKey: XYNOVGMRAYSMEO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Inhibition of recombinant human N-terminal 4xFLAG-tagged/C-terminal His8-fused ERK7 N-terminal domain (M1 to R354 residues) expressed in Sf9 insect cells using RBER-CHKtide as substrate measured after 60 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 491.61, ALogP 6.91, HBA 3, HBD 1, PSA 37.27, QED 0.26
Compound (SMILES): CN(C(=O)Nc1ccc(-c2cnn(C)c2)cc1)[C@@H]1CCN(C#N)C1
InChIKey: KSOZWQBUSGXGGU-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.39, ALogP 2.11, HBA 5, HBD 1, PSA 77.19, QED 0.88
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3c(F)cccc32)cc1
InChIKey: VQSPTRMJQBBPEN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 428.25, ALogP 6.01, HBA 3, HBD 1, PSA 59.3, QED 0.41
Compound (SMILES): Cc1cc(-c2cnc3ccn(CC4CCOC4)c3c2)ccc1F
InChIKey: QOOQJPOGMSVFBK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 310.37, ALogP 4.19, HBA 3, HBD 0, PSA 27.05, QED 0.73
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)NCc1ccccc1
InChIKey: XYAMUYWFKQNGDE-GCRSFRQPSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 726.19, ALogP 3.94, HBA 6, HBD 7, PSA 206.79, QED 0.08
Compound (SMILES): CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cc(Cl)cnn3)C2)s1)c1ccccc1
InChIKey: MSKIYGPTRXMYOV-ZBFHGGJFSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Potency Assay: A Glutamate Oxidase/AmplexRed coupled assay was used to measure the ability of compounds to bind to and inhibit the activity of GLS1 in vitro. 6His tagged GLS protein (amino acids 63-669) expressed in E. Coli was purified and stored at −80° C. in aliquots. GLS1 was diluted to 2× working concentration and incubated at room temperature to allow the tetrameric/dimeric forms to reach steady state. Assay measurements were performed in buffer comprising 50 mM TRIS pH 7.8, 100 mM NaPO4, pH 7.8, 0.001% v/v Tween20. Purified recombinant GLS1 protein was diluted in assay buffer to 12 nM and pre-incubated at room temperature for 30 minutes. Test compounds were prepared by dilution in 100% DMSO to give the correct dose range for 12 point concentration response and an appropriate volume (2.5-60 nl) dispensed into 384 well micro assay plates (Greiner product code 784900) using a Labcyte Echo 555 acoustic dispenser. DMSO concentration was maintained at 2% by back filling with DMSO solution. 3 μL of diluted GLS1 protein (12 nM) was then dispensed into each well using a BioRaptr automated dispenser (Beckman-Coulter) and incubated for 15 minutes at room temperature. 3 μL of 100 mM glutamine diluted in assay buffer was then added and the reaction incubated at room temperature for 60 minutes. The reaction was then stopped by addition of 45 μM 6-(2-bromoethynyl)-2,3-dimethyl-quinazolin-4-one, 75 μM Amplex Red, 0.375 units/mL Horseradish Peroxidase, 0.12 units/mL Glutamate Oxidase in 100 mM TRIS pH7.5. After 30 minutes at room temp in the dark, plates were read on a Perkin Elmer EnVision using 535/590 nm optic filters and raw data analysed using Genedata to generate IC50 values. An artefact version of the assay where the 6His tagged GLS protein and glutamine were replaced with assay buffer was also used to rule out non specific effects on the assay components.
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 445.94, ALogP 3, HBA 9, HBD 2, PSA 105.16, QED 0.57
Compound (SMILES): CC(C(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: FVHJAJBXVNCDNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 571.51, ALogP 6.68, HBA 6, HBD 1, PSA 75.94, QED 0.25
Compound (SMILES): N#Cc1ccc2ncc(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4C[C@@H](O)CO)n2c1
InChIKey: FCKNVXBXHSCRPN-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 435.44, ALogP 0.48, HBA 11, HBD 2, PSA 143.49, QED 0.46
Compound (SMILES): O/N=C(/CCCN1CCCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: VCXAHILCUQVCRK-CLCOLTQESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 390.89, ALogP 4.04, HBA 5, HBD 1, PSA 51.96, QED 0.46
Compound (SMILES): CC1CCCC1Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: WIFZIPRZHKCGGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: LATS1 Biochemical Assay: Homogenous Time Resolved Fluorescence (HTRF) Assay: The LATS1 biochemical HTRF assay was performed using the HTRF KinEASE-STK S1 kit (CisBio, catalogue number 62ST1PEC) according to manufacturer's instructions. Human LATS1 kinase domain protein was purchased from Carnabio (catalogue number 01-123), which harbors the catalytic domain of amino acids 589-1130, and was co-purified with human His-tagged MOBKL1A (NP_775-739). Compounds were added by ECHO liquid handler (Labcyte) into 384-well plates. Then 5 microlitre of the following solution was added into the wells (50 mM HEPES, 0.01% BSA, 100 nM Orthaovanadate, 1 mM MgCl2, 1 mM DTT, 0.6 ng/microlitre LATS1 enzyme (Carnabio, 01-123), 2 micromolar STK1 localising aid (CisBio)), followed with 5 microlitre of 2 mM ATP in the kinase buffer (50 mM HEPES, 0.01% BSA, 100 nM Orthaovanadate, 1 mM MgCl2, 1 mM DTT) and incubated for 30 minutes at room temperature. 10 microlitre of detection mix (50 mM HEPES, 0.01% BSA, 100 nM Orthaovanadate, 1 mM MgCl2, 1 mM DTT, STK Antibody-Cryptate (CisBio), Streptavidin-XL665 (CisBio), 500 micromolar potassium fluoride, 50 nM EDTA) was added to each well and incubated for 1 hour at room temperature. Plates were read on Pherastar (BMG Labtech) for HTRF (665 nm/620 nm). The IC50 is measured when the effect of the compound reduces the HTRF signal by 50%.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 305.39, ALogP 3.69, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): Cc1ccc(N[C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)cc1C
InChIKey: KXTYJQDZYPOHLD-LCWAXJCOSA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Binding affinity at recombinant human Galectin 7 expressed in Escherichia coli BL21 incubated for 5 mins by fluorescence anisotropy assay
Measurement: Kd = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 444.38, ALogP 3.62, HBA 6, HBD 4, PSA 81.95, QED 0.56
Compound (SMILES): O=C(CCCc1csc(Cc2ccccc2)n1)NO
InChIKey: LIYADFVJRWBMNZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 15915 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.36, ALogP 2.56, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)c1
InChIKey: WDONZLDRIZQKQI-AJQTZOPKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 573.78, ALogP 5.49, HBA 5, HBD 3, PSA 90.9, QED 0.22
Compound (SMILES): COc1cc(C(N)=O)cc2nc(NC(=O)CCc3ccccc3)n(CCCNC(=O)OCc3ccccc3)c12
InChIKey: GTGCFOWJEFQJPU-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 529.6, ALogP 4.03, HBA 7, HBD 3, PSA 137.57, QED 0.24
Compound (SMILES): O=C(O)Cc1cccc(OS(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c1
InChIKey: XPYFJRCXKAGZMA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Zika virus
UniProt: Q32ZE1
Assay: Inhibition of ZIKV 2'-O-MTase assessed as reduction in [3H]AdoMet transfer on to capped GpppAC4 RNA after 30 mins by microbeta liquid scintillation counting method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 539.44, ALogP 4.65, HBA 7, HBD 3, PSA 164.94, QED 0.21
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NC1CCCc2ccccc21
InChIKey: IBDVKPRUZGKSPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.47, ALogP 4.93, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1Cl
InChIKey: JRMTVHPMEDOUHD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1cc[nH]n1
InChIKey: BCYUIRUARBPELP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 220.28, ALogP 1.72, HBA 3, HBD 1, PSA 61.35, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ncccc3C)CC2)cc1Cl
InChIKey: LYNICYGLTYJRMV-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease E397A mutant (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 359.86, ALogP 3.91, HBA 4, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: SUFOPPWKGFOQKP-JHKJEGEHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 3390.84
Compound (SMILES): Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CCN(CCF)CC2)n1.Cl
InChIKey: RBOTWLCSDHOKLJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type recombinant GST-tagged FLT3 (Y567 to S993 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using Her2 peptide as substrate measured after 4 hrs in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 399.5, ALogP 3.14, HBA 8, HBD 1, PSA 70.07, QED 0.68
Compound (SMILES): Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F
InChIKey: USUWIEBBBWHKNI-KHIFEHGGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: O35659
Assay: Positive allosteric modulator activity at mouse GLP-1R expressed in PSC-HEK293 cells in presence of EC20 level of GLP1(9-36)NH2 incubated for 30 mins by HTRF cAMP assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 882.97, ALogP 7.44, HBA 13, HBD 1, PSA 155.93, QED 0.17
Compound (SMILES): C[N+]1(C[C@@H](CC(=O)[O-])c2cccc(N3CCOCC3)c2)CC[C@@H](CCc2ccc3c(n2)NCCC3)C1
InChIKey: WEYZFBLZVFBVAR-QOWBJJBESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.66, ALogP 2.6, HBA 6, HBD 1, PSA 77.52, QED 0.54
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(Cc4ccc(Cl)cc4)C3)cc2oc1=O.Cl
InChIKey: YWUJHMBDKFPLCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.93, ALogP 5.35, HBA 4, HBD 0, PSA 42.68, QED 0.53
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)COCCOCCNC(=O)COCCOCCNC(=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](CC(C)C)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)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DHWJFHNJLLGOEU-YGPXUFAZSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 3966.5
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cc1C(F)(F)F
InChIKey: AZDSMOBTQKLSNQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 690.66, ALogP 3.3, HBA 11, HBD 2, PSA 159.35, QED 0.25
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/c1ccc(Sc2ccccn2)o1
InChIKey: VHFWBLODEIFAPB-CIAFOILYSA-N
Target: Protein phosphatase EYA2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00167
Assay: Inhibition of GST-fused human Eya2 ED (253 to 538 residues) expressed in Escherichia coli pre-incubated for 10 mins followed by OMFP substrate addition and further incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 79110 nM (pChEMBL 4.099999904632568)
Descriptors: MW 367.43, ALogP 3.66, HBA 6, HBD 1, PSA 76.72, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(-c3cccs3)nc3ccccc23)cc1OC
InChIKey: DXSMVRTYTCGGBA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as calcein-AM accumulation preincubated for 30 mins followed by calcein-AM addition measured over 60 mins at 60 secs time interval by fluorescence assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 363.44, ALogP 5.12, HBA 6, HBD 1, PSA 56.27, QED 0.53
Compound (SMILES): CCN(Cc1ccccn1)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: LHTVGRDKBJSAAE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.43, ALogP 4.24, HBA 3, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1ccc(CCc2nc3ccccc3[nH]2)cc1
InChIKey: APWNHLSRLAZNDZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.33, ALogP 5.75, HBA 2, HBD 3, PSA 69.81, QED 0.37
Compound (SMILES): CCc1ccc2cc(C(C)C(=O)O)ccc2c1
InChIKey: YZDKUMBJSGZWRL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 10 mins followed by protein addition by fluorometric assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 228.29, ALogP 3.59, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CNS(=O)(=O)NCc1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1
InChIKey: PIGOYFRKZQBXER-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of human HL expressed in human COS7 cells using A10070 as substrate preincubated for 20 min followed by DMPG vesicle doped substrate addition and measured at 20 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 429.48, ALogP 2.13, HBA 8, HBD 2, PSA 127.08, QED 0.43
Compound (SMILES): CN(C)C(=O)Oc1cccc(/C=C/C(=O)c2ccccc2O)c1
InChIKey: OOCKYGCCBVUPGD-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.34, ALogP 3.35, HBA 4, HBD 1, PSA 66.84, QED 0.69
Compound (SMILES): Cn1cc(-c2ccc3c(c2)NS(=O)(=O)N([C@@H]2CCN(C#N)C2)C3)cn1
InChIKey: GFMASVZXDKTYMF-OAHLLOKOSA-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 358.43, ALogP 1.11, HBA 6, HBD 1, PSA 94.26, QED 0.81
Compound (SMILES): COc1ccc2c(c1O)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4
InChIKey: ZMNZBIACDAJCIU-QFYYESIMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 10 mins followed by addition of kynuramine as substrate
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 314.29, ALogP 2.74, HBA 6, HBD 1, PSA 66.38, QED 0.87
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1c(F)cccc1F
InChIKey: OONXDYPWXXXOSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 385.22, ALogP 5.65, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey: OIYFPOOZLADOLC-SFTDATJTSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Inhibition of ClpP in methicillin-resistant Staphylococcus aureus ATCC 33591 assessed as reduction in bacteria-induced hemolysis of sheep erythrocytes by measuring hemoglobin release incubated for 15 mins
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 490.2
Compound (SMILES): C=CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)cc1
InChIKey: HKMTYQNMRIBAHX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using poly (Glu, Tyr)4:1 as substrate measured after 60 mins by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 440.46, ALogP 3.85, HBA 7, HBD 3, PSA 131.83, QED 0.36
Compound (SMILES): CN1CCN(c2nc(-c3cccc(Cl)c3)nc3[nH]cnc23)CC1
InChIKey: NZTWDRFYTMXGMQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human A3 receptor expressed in HeLa-A3 cells incubated for 180 mins by scintillation counting method based radioligand competitive binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 328.81, ALogP 2.43, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)nc(F)nc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: VFCPBVXFGXUUQD-MTZWDDMOSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 694.4, ALogP -1.23, HBA 19, HBD 6, PSA 309.42, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)/C(Cc2ccc(O)cc2)=N/O)cc1
InChIKey: VPDQUGSDBWZGQZ-XDJHFCHBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 363.39, ALogP 0.73, HBA 6, HBD 4, PSA 142.08, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccccc1C(=O)O
InChIKey: ZKTQJMLALXDVCN-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 335.28, ALogP 4.06, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)Nc1ccc(Cl)cc1
InChIKey: UILDNOHFNWMTAF-CHHVJCJISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 5116.82 nM (pChEMBL 5.289999961853027)
Descriptors: MW 441.72, ALogP 5.32, HBA 4, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)Nc1cccc(-c2nc3ncccc3o2)c1
InChIKey: RYSQDBURUZADDZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.46, ALogP 5.57, HBA 5, HBD 1, PSA 77.25, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: UKLYQVJGVRTICD-RBBKRZOGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 507.01, ALogP 1.53, HBA 6, HBD 2, PSA 122.04, QED 0.59
Compound (SMILES): CC1(CCCCCC(=O)NCCOCCOCC(=O)NCc2cccc(C(=O)N3CCC(CCCCNC(=O)/C=C/c4cccnc4)CC3)c2)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21
InChIKey: LYFZPZBIDTXHIZ-WEMUOSSPSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of fluorescent labelled OG488 from human full length FLAG-tagged NAMPT (1 to 491 residues) expressed in HEK293-6E cells in presence of PRPP by TR-FRET assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1406.73
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FFPHMUIGESPOTK-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding affinity to AAK1 in human HEK293/K562/placenta/HepG2 cell lysate mixture incubated for 45 mins by kinobeads based assay
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 520.34, ALogP 3.31, HBA 8, HBD 3, PSA 127.82, QED 0.44
Compound (SMILES): Oc1ccc(-c2c(-c3ccc(O)c(O)c3O)n[nH]c2C(F)(F)F)cc1
InChIKey: ZGYXFHLAPGZNDW-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Competitive inhibition of C-terminal 6His-tagged human GYS1 using UDPG as substrate in presence of G-6-P by 14C-glucose incorporation based Michaelis-Menton plot analysis
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 352.27, ALogP 3.58, HBA 5, HBD 5, PSA 109.6, QED 0.45
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(C)c4)cc13)C(=O)N2C
InChIKey: FPPOOEQSRLWFBN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD2 (349 to 460 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 434.9 nM (pChEMBL 6.360000133514404)
Descriptors: MW 448.5, ALogP 3.64, HBA 6, HBD 1, PSA 93.53, QED 0.5
Compound (SMILES): CNCc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1.Cl.Cl
InChIKey: XPTIBOQAGFAZMY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 277.37, ALogP 3.51, HBA 3, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(-c3nnn[nH]3)ccc2n1C/C(F)=C/CN.Cl
InChIKey: RFHATPFYDXEBMU-WPTDRQDKSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P33072
Assay: Inhibition of LOX in bovine aorta using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.55, ALogP 2.86, HBA 7, HBD 2, PSA 122.79, QED 0.43