lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(F)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O
InChIKey: VCTPBYIMYGVTND-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 464.5, ALogP 2.04, HBA 8, HBD 0, PSA 93.45, QED 0.52
Compound (SMILES): CCOC(=O)c1ccccc1Nc1cccc2c(O)cccc12
InChIKey: DNBDHFZXEKKDSP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Non-competitive inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 307.35, ALogP 4.47, HBA 4, HBD 2, PSA 58.56, QED 0.7
Compound (SMILES): CC(C)(O)C(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: IDYBIWQRAAGTKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 323.4, ALogP 3.05, HBA 6, HBD 2, PSA 83.82, QED 0.77
Compound (SMILES): CN(C)C1(CNc2nc(-c3ccncc3)nc3cnccc23)CCOCC1
InChIKey: HIYCWXLYNZFJAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 364.45, ALogP 2.61, HBA 7, HBD 1, PSA 76.06, QED 0.75
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(F)c2)n1)[C@@H](CC)N(O)C=O.N.N
InChIKey: CTMLNRVMRGLLNE-DWBSNKBKSA-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 617.63, ALogP 2.17, HBA 8, HBD 6, PSA 215.33, QED 0.05
Compound (SMILES): CCCC(=O)NCCCC(=O)NCCc1ccccc1
InChIKey: VBWMZHKPKLCVQN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 276.38, ALogP 2.04, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): C[C@@H](N(C)c1nc(-c2ccncc2F)nc2cnccc12)C(F)(F)F
InChIKey: NWTRZYRGCGNAAN-SECBINFHSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 351.31, ALogP 3.61, HBA 5, HBD 0, PSA 54.8, QED 0.67
Compound (SMILES): O=S(=O)(c1c(O)cccc1F)N1CCC2(CCC2)C1
InChIKey: BVBWJKSQRAGDHV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.34, ALogP 2.1, HBA 3, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): O=S(=O)(NCCOC/C=C/c1ccc(-c2cccnc2)cc1)c1cccc2cnccc12
InChIKey: KEPZEZGXUABQTP-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 445.54, ALogP 4.31, HBA 5, HBD 1, PSA 81.18, QED 0.39
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: ZRHCATRUHGMJSD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 407.92, ALogP 5.67, HBA 3, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](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]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(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)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=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: FBRUYWYHBQGAGM-BTYOLASZSA-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 = 0.01 nM (pChEMBL 11)
Descriptors: MW 3768.33
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIKey: WYNYNSKOVXUIRV-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 411.41, ALogP 2.89, HBA 6, HBD 1, PSA 83.88, QED 0.7
Compound (SMILES): O=C(CCC(F)(F)F)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIKey: KIEKUFHUMVYJEP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 477.3, ALogP 6.09, HBA 2, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): Cn1cc(C2CCN(C(=O)c3c(O)cc(Cl)cc3Cl)C2)cn1
InChIKey: HNSMSBJUWCRAAQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 340.21, ALogP 3.06, HBA 4, HBD 1, PSA 58.36, QED 0.91
Compound (SMILES): CC1(Nc2cc(-c3ccncc3)nc3cnccc23)CC1
InChIKey: PBOXOLHQMXIRMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 276.34, ALogP 3.66, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C1CC1)C2
InChIKey: OPYMJWBUWYHSFF-HNNXBMFYSA-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 454.67, ALogP 5.26, HBA 6, HBD 2, PSA 57.26, QED 0.49
Compound (SMILES): O=C1Nc2ccc(-c3cccs3)cc2C1=O
InChIKey: YOFGZEWPLABWQJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT3 expressed in COS7 cells assessed as reduction in [2H6]GABA uptake preincubated for 25 mins followed by [2H6]GABA addition and measured after 6 mins by LC-MS/MS analysis
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 229.26, ALogP 2.55, HBA 3, HBD 1, PSA 46.17, QED 0.76
Compound (SMILES): Nc1nc(-c2ccccc2)nc2sc(-c3ccccc3)nc12
InChIKey: CCWIRVKMRZKCHH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced increase in cAMP accumulation preincubated for 10 mins followed by NECA addition by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.38, ALogP 4, HBA 5, HBD 1, PSA 64.69, QED 0.61
Compound (SMILES): CC(C)COc1ccc(-c2cc(C(=O)NN)c(=O)[nH]n2)cc1C#N
InChIKey: JYVSKONCRLMYAU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation preincubated for 5 mins followed by xanthine addition and measured after 20 mins by spectrophotometry
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 327.34, ALogP 0.95, HBA 6, HBD 3, PSA 133.89, QED 0.43
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(O)cc2)ccc1C(=O)O
InChIKey: DYKHSLIJNWFBJS-WSDLNYQXSA-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 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 377.4, ALogP 3.26, HBA 5, HBD 3, PSA 103.92, QED 0.47
Compound (SMILES): CCCS(=O)(=O)C1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3n2)CC1
InChIKey: XOZWTLKJGWOTPU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 479, ALogP 3.86, HBA 8, HBD 0, PSA 86.03, QED 0.51
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4c(F)cccc4F)C3=O)ccc2N1
InChIKey: MRAITFMPEIETKJ-NRFANRHFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and MnCl2 as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 415.4, ALogP 1.63, HBA 4, HBD 3, PSA 98.74, QED 0.66
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]34CO[C@H](C(F)(F)F)[C@H]3CSC(N)=N4)c2)cn1
InChIKey: MTAAMFBCQCSRBX-DJCROIMJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56819
Assay: Inhibition of BACE1 in Wistar rat neuronal cell suspension after 1 to 3 days by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.44, ALogP 2.71, HBA 8, HBD 2, PSA 111.72, QED 0.66
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OP(=O)(N[C@@H](C)C(=O)OC)Oc1ccccc1.N.N.N
InChIKey: IGDMQCBIBDJECC-CWSARAQLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 903.83, ALogP 3.57, HBA 14, HBD 7, PSA 315.74, QED 0.01
Compound (SMILES): CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)n1
InChIKey: AUXBXQOZTPVFRD-NSHDSACASA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 414.82, ALogP 3.59, HBA 5, HBD 3, PSA 82.18, QED 0.71
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N2C[C@H](c3ccccc3)[C@@H](O)C2)ccc1C(=O)O
InChIKey: IYDGZPKPDAJGCC-IRLDBZIGSA-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 404.47, ALogP 3.39, HBA 4, HBD 2, PSA 82.77, QED 0.7
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)C[C@@H](C)N[C@H]2C
InChIKey: JYJYKJLZNDQJAD-OLZOCXBDSA-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 512.62, ALogP 5.2, HBA 7, HBD 3, PSA 75.28, QED 0.36
Compound (SMILES): O=C(c1cccnc1O)N1CCC2(CCC2)C1
InChIKey: QIGSTRATWSYFNZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 1.8, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2Oc2ccc(Cl)cc2)C1
InChIKey: XZVDBCRIDAMQAX-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 346.86, ALogP 3.07, HBA 4, HBD 2, PSA 44.73, QED 0.84
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(CO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: OYONPFUYHNGECE-UBWAPJCPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins in dark by ferric ion oxidation-xylenol orange method
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 442.73, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.42
Compound (SMILES): CC1=NC(c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)CN1
InChIKey: TUOADMCUCYIXFI-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 (E23 to H252 residues) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 3.25, HBA 5, HBD 1, PSA 63.46, QED 0.79
Compound (SMILES): CC(=O)c1ccc(OCCCCN2CCN(c3cnccn3)CC2)cc1
InChIKey: FULJTZHYLRICKI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki = 1634 nM (pChEMBL 5.789999961853027)
Descriptors: MW 354.45, ALogP 2.66, HBA 6, HBD 0, PSA 58.56, QED 0.54
Compound (SMILES): N#Cc1ccc(CN2CCn3cc(O)c(=O)cc3C2)cc1
InChIKey: KVLGSHAPDBCIPG-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.31, ALogP 1.44, HBA 5, HBD 1, PSA 69.26, QED 0.9
Compound (SMILES): N#Cc1cccc(Cn2cc(CNC3=C(Cl)C(=O)c4cccnc4C3=O)nn2)c1
InChIKey: UEAAADYZDNBGJA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of recombinant human Cdc25C using OMFP as substrate preincubated for 5 to 8 mins and measured every 5 mins 60 mins by fluorescence based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 404.82, ALogP 2.21, HBA 8, HBD 1, PSA 113.56, QED 0.69
Compound (SMILES): COc1cc(O)ccc1-c1nnc(-c2ccc(-c3nnc(-c4cccc(O)c4)s3)cc2)o1
InChIKey: SJAQGSHQBRTSTI-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase pre-incubated for 30 mins before p-nitrophenyl-beta-D-glucuronide substrate addition by spectrophotometry
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 444.47, ALogP 5.01, HBA 9, HBD 2, PSA 114.39, QED 0.39
Compound (SMILES): CNC(=O)Nc1cc(Oc2cnccc2C)c(-c2ccc(OCCO)nc2)cn1
InChIKey: XJJQINAUBRDFIN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ and glucose 6-phosphate 4% human serum albumin by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 395.42, ALogP 2.76, HBA 7, HBD 3, PSA 118.49, QED 0.56
Compound (SMILES): COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4c(F)cccc4F)c(F)c3)c2cc1OC
InChIKey: FEDNCOSIQSEBKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.46, ALogP 5.26, HBA 6, HBD 1, PSA 86.75, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)NC(=O)NCCOCCOCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HPJOWSGQXDQNPO-WJSZPSLZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H] UR-MK300 from human neurotensin receptor 1 expressed in HT-29 cells incubated in dark after 30 mins by liquid scintillation counter analysis
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 1658.07
Compound (SMILES): O=C1C(O)=C(Nc2ccc(F)cc2)C(=O)c2ccccc21
InChIKey: AVGHWZUEYVXFON-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Schistosoma mansoni
UniProt: G4VFD7
Assay: Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 283.26, ALogP 3.09, HBA 4, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCCNC(=S)NC45CC6CC(CC(C6)C4)C5)c2c1)CCCC3
InChIKey: XKQZQFKGCCBLCH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using EVNLDAEF as substrate by fluorescence assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 548.84, ALogP 7.31, HBA 4, HBD 3, PSA 58.21, QED 0.19
Compound (SMILES): Nc1nc(N2CCC(N3CCOCC3)CC2)c2ccn(CCN3CCOCC3)c2n1
InChIKey: MSZHWMGTHFTEJS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK-293 cells incubated for 90 mins by radioligand displacement assay based Cheng-Prusoff equation analysis
Measurement: Ki = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 415.54, ALogP 0.65, HBA 9, HBD 1, PSA 84.91, QED 0.76
Compound (SMILES): CC(NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2)c1ncc[nH]1
InChIKey: NQUAOECQISQUGV-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 453.6, ALogP 3.47, HBA 8, HBD 4, PSA 107.62, QED 0.34
Compound (SMILES): CCC(c1ccc2ncccc2c1F)n1cnc2ncc(-c3cn[nH]c3)nc21
InChIKey: OQCIKEHPSDIVRC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 373.4, ALogP 3.9, HBA 6, HBD 1, PSA 85.17, QED 0.52
Compound (SMILES): CCN1CCN(c2cccc3c2CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: XEMCNPZNSNBIMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 371.51, ALogP 2.58, HBA 4, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): Oc1ccc(-c2cn3c(-c4ccsc4)cnc3cn2)cc1
InChIKey: WORCOBLIJDKSEJ-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 = 2702 nM (pChEMBL 5.570000171661377)
Descriptors: MW 293.35, ALogP 3.83, HBA 5, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): COc1cc(NCc2cc3cc(C)ccc3[nH]c2=O)ccc1-n1cnnn1
InChIKey: GGLPMVYVIFIYHC-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 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 362.39, ALogP 2.43, HBA 7, HBD 2, PSA 97.72, QED 0.57
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)cc1Cl)c1ccccc1O
InChIKey: FDGMOYHHZCJDQE-UHFFFAOYSA-N
Target: D-alanine--D-alanine ligase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q47758
Assay: Inhibition of Enterococcus faecalis JH2-2 C-terminal 6His-tagged DdlB expressed in Escherichia coli LMG194 preincubated for 30 mins followed by substrate addition and measured after 20 mins by Biomol Green reagent assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 356.23, ALogP 3.33, HBA 3, HBD 4, PSA 73.39, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CCC(C)(C)CC2)n1
InChIKey: CQPSNZJBDYRBQW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 > 221 nM (pChEMBL 6.656000137329102)
Descriptors: MW 393.5, ALogP 3.63, HBA 7, HBD 1, PSA 90.52, QED 0.71
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ncc(C(F)(F)F)cn4)CC3)n[nH]c2N1
InChIKey: PMKYQOGOKODYCM-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 450.34, ALogP 2.69, HBA 6, HBD 3, PSA 107.03, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(C(=O)Nc1ccc(Br)cc1)N=C2c1ccccc1
InChIKey: HLRLOWPDOZHWRF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human U937 cells using [3H] cAMP as substrate incubated for 30 mins
Measurement: IC50 = 18360 nM (pChEMBL 4.739999771118164)
Descriptors: MW 519.44, ALogP 6.18, HBA 4, HBD 1, PSA 59.92, QED 0.42
Compound (SMILES): O=C(c1ncc(F)cc1O)N1CCC2(CCC2)C1
InChIKey: OUNLLLORDXCWJW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 250.27, ALogP 1.94, HBA 3, HBD 1, PSA 53.43, QED 0.83
Compound (SMILES): COc1cc(-c2cc3cccc(C)c3oc2=O)cc(OC)c1OC
InChIKey: GJHMFSWAQGAFON-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 326.35, ALogP 3.79, HBA 5, HBD 0, PSA 57.9, QED 0.68
Compound (SMILES): CS(=O)(=O)N1C2CCC1CC(n1cc(-c3cccc(C(N)=S)c3)c3ccc(N)cc31)C2
InChIKey: MRXPXZWRDFJNMK-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 454.62, ALogP 3.65, HBA 5, HBD 2, PSA 94.35, QED 0.46
Compound (SMILES): O=C(Nc1cc(Oc2ccc(Nc3nccc4[nH]cc(-c5ccc(F)cc5)c(=O)c34)cc2F)ccn1)C1CCC1
InChIKey: VYMTUJBEYOVPCB-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 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 539.54, ALogP 6.54, HBA 6, HBD 3, PSA 109, QED 0.22
Compound (SMILES): Cn1ccc2ccc(-c3ccc4ccn(Cc5cc(F)cc(C(=O)O)c5)c4c3)cc21
InChIKey: LOABWWGPCQVABV-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 398.44, ALogP 5.69, HBA 3, HBD 1, PSA 47.16, QED 0.42
Compound (SMILES): Cc1c(C(=O)N2CCN(c3cnccn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: VRGQBGQABQRGKL-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 405.42, ALogP 0.27, HBA 9, HBD 1, PSA 117.31, QED 0.52
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1cccnc1
InChIKey: QBFYFTQTUZXTPF-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 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 484.63, ALogP 4.07, HBA 7, HBD 0, PSA 67.15, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: RKAQHHKDNVIUJT-UNPKREPISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to biotinylated N-terminal His6-tagged recombinant KRAS G12C mutant (unknown origin) by BLI method
Measurement: Kd = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 2417.71
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LFNQMWJMSBXZBR-OBXLUMITSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 873.11, ALogP 2.34, HBA 10, HBD 6, PSA 218.62, QED 0.1
Compound (SMILES): COc1ccc2[nH]cc(C3CC(=O)N(CCN4CCC(c5c[nH]c6ccccc56)CC4)C3=O)c2c1
InChIKey: BSTUCRCQYKCWRT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK293 cells membranes incubated for 30 mins by microbeta scintillation counting analysis
Measurement: Ki = 141.8 nM (pChEMBL 6.849999904632568)
Descriptors: MW 470.57, ALogP 4.38, HBA 4, HBD 2, PSA 81.43, QED 0.41
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(Cl)cc1Cl
InChIKey: NGYGCHRHGPTEAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 3752.5 nM (pChEMBL 5.429999828338623)
Descriptors: MW 428.3, ALogP 3.27, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): CC(C)c1c(Cc2ccccc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: OZMUPYKITYWSGK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 292.34, ALogP 2.61, HBA 4, HBD 1, PSA 73.95, QED 0.81
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CCCCN)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: RFJZQQAYPMPIRL-HHYQUAHVSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15390
Assay: Inhibition of rat Nav1.4 expressed in HEK293 cells at -80 mV holding potential by whole cell patch-clamp assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 2546.98
Compound (SMILES): C=CC(=O)N1CC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3F)c2C)C1
InChIKey: OSLWRSOLKHYZCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 505.53, ALogP 4.22, HBA 6, HBD 2, PSA 110.44, QED 0.47
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3ccc(C)nc3)cc12
InChIKey: GISUXDZKZZWMHN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.48, ALogP 4.55, HBA 4, HBD 2, PSA 80.9, QED 0.65
Compound (SMILES): COc1ccc2cc(C(=O)NC3CCOCC3)cnc2c1
InChIKey: YMNPFWUTDIJKHT-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 286.33, ALogP 2.15, HBA 4, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): Cc1c(C(=O)N2CCC(n3cccc3S(=O)(=O)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QMVLXJBUUOJBGD-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 523.5, ALogP 2.09, HBA 9, HBD 1, PSA 127.36, QED 0.44
Compound (SMILES): Cc1cc(N2CCCNCC2)c2ccccc2n1
InChIKey: JQCNKRUGSCMMQA-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 271000 nM (pChEMBL 3.569999933242798)
Descriptors: MW 241.34, ALogP 2.34, HBA 3, HBD 1, PSA 28.16, QED 0.83
Compound (SMILES): CCN(CC)C(=O)/C(C#N)=C(\N)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: LZMDLBYNPFDWBC-XFXZXTDPSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 320.31, ALogP 1.07, HBA 7, HBD 3, PSA 153.72, QED 0.24
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ncccc4C(F)(F)F)CC3)cc1)C2=O
InChIKey: NFOOYMZGCQQJRU-QNGOZBTKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 522.48, ALogP 3.78, HBA 6, HBD 1, PSA 105.83, QED 0.52
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)N1CCC[C@H]1C(=O)N[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCS)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: OHMSATRPGIXKKJ-UXZUJBJVSA-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 = 10.78 nM (pChEMBL 7.96999979019165)
Descriptors: MW 2447
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCNCC4)cc3n2)cc1Cl.Cl.Cl
InChIKey: AKMZSYMBWMGAJN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 372.86, ALogP 3.08, HBA 6, HBD 1, PSA 51.03, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)on2)cc1OC
InChIKey: GLXWRJDUQUUWQA-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 342.36, ALogP 1.64, HBA 7, HBD 1, PSA 100.62, QED 0.82
Compound (SMILES): CCN1CCN(c2cnn(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2Cl)CC1
InChIKey: MIZOVKCXRDKVOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of membrane bound human CA 12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 397.89, ALogP 0.68, HBA 7, HBD 1, PSA 101.53, QED 0.81
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccc(O)c(CN6CCC(N(C)C)CC6)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: RTJKOLIMBPYBJS-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) preincubated for 30 mins followed by insulin stimulation for 5 mins by Western blot analysis
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 617.76, ALogP 5.14, HBA 10, HBD 3, PSA 119.61, QED 0.21
Compound (SMILES): CC(C)(C)C(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1
InChIKey: YRCFFDCYNJRTGN-QEIWAGNOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-DPN from guinea pig kappa opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 453.67, ALogP 4.95, HBA 3, HBD 1, PSA 66.64, QED 0.64
Compound (SMILES): CCOC(=O)Cn1c(C)cc(=O)n2cc(-c3cccc(Br)c3)nc12
InChIKey: SZCMZFICKLEFQO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.24, ALogP 2.8, HBA 6, HBD 0, PSA 65.6, QED 0.64
Compound (SMILES): Cc1c(C(=O)N2CCc3nc(-c4ccccn4)sc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: PWDROTSWNCAYNB-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 458.51, ALogP 2.23, HBA 9, HBD 1, PSA 114.07, QED 0.44
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc3c(c2)OCCN3C)ccc1C(=O)O
InChIKey: VGRVZZAALJDGAW-AFUMVMLFSA-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 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 432.48, ALogP 3.38, HBA 6, HBD 2, PSA 96.16, QED 0.48
Compound (SMILES): COc1nc(N(CC(C)C)c2cc(C(F)(F)F)ccc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: DHFTZUKKLBRROT-STQMWFEESA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 455.41, ALogP 4.34, HBA 6, HBD 1, PSA 92.62, QED 0.47
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ccc(C(=O)N3c4ccccc4CC3C)n2)n1
InChIKey: ZTHQGONJXBLVPJ-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 335.37, ALogP 1.86, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): COc1cc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)o2)ccn1
InChIKey: QVGARJDDCADCNR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 404.31, ALogP 3.29, HBA 9, HBD 0, PSA 100.98, QED 0.5
Compound (SMILES): CCOCCOc1cc(N)nc2ccccc12
InChIKey: WXXDQKIIJFFHFV-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 512000 nM (pChEMBL 3.2899999618530273)
Descriptors: MW 232.28, ALogP 2.23, HBA 4, HBD 1, PSA 57.37, QED 0.8
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(NCc4ccncc4)nc3)c(O)c(F)c2Br)C1=O
InChIKey: PZLONUGBYQZZFL-APSNUPSMSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 546.38, ALogP 4.34, HBA 9, HBD 2, PSA 117.54, QED 0.42
Compound (SMILES): CN(C)c1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)c(Cl)c2)cc1
InChIKey: ZOCBKLKCLNCENK-DLBZAZTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human C-terminal His10-tagged BACE1 using Mca-SEVNLDAEFRK(Dpn)RR-NH2 as substrate measured after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.88, ALogP 4.04, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCCCCCCCN3CCOCC3)cc2CN2CCc3ccccc3C21
InChIKey: FGIRYRPHYPRPJZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 534.75, ALogP 5.73, HBA 6, HBD 1, PSA 57.28, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: XWASFAWNEBGWJU-IDBRVYLJSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 917.12, ALogP -1.75, HBA 12, HBD 13, PSA 352.39, QED 0.03
Compound (SMILES): Cc1n[nH]c2ccnc(Nc3cccnc3)c12
InChIKey: GVTHBONHGRBXAF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.25, ALogP 2.4, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Nc2nc(NCc3cccs3)c3ccccc3n2)cc1
InChIKey: MDAVTGMGEWNHHA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of rat lung PDE5 using [3H]cGMP as substrate measured after 10 mins by scintillation counting method
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 466.57, ALogP 6.69, HBA 6, HBD 4, PSA 90.97, QED 0.21
Compound (SMILES): O=c1c2c(Nc3ccc(Oc4ncnc5ccsc45)c(F)c3)nccc2ccn1-c1ccc(F)cc1
InChIKey: WRMHAAQXMWGQNN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET cytoplasmic domain expressed in baculovirus expression system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 418.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 499.5, ALogP 6.2, HBA 8, HBD 1, PSA 81.93, QED 0.3
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2cc(C(F)F)sc12
InChIKey: JMWXCXNGCRMLIV-WRQLEZRVSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 487.51, ALogP 5.61, HBA 6, HBD 3, PSA 103.79, QED 0.34