lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cccc(CCCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: GSGHYCIPXVVHLK-GMDRLUGNSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells using nicotinamide as substrate preincubated for 10 mins in presence of AdoMet followed by substrate addition by fluorescence based SAHH-coupled assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 543.58, ALogP -0.45, HBA 13, HBD 5, PSA 212.17, QED 0.18
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: DPXIOJTWLPIVJN-TZFRNCDISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 475.98, ALogP 2.71, HBA 9, HBD 3, PSA 122.39, QED 0.41
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
InChIKey: AVBJNQBGNDBYNQ-FHHGHWCOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expressed in Sf9 insect cells using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 524.57, ALogP 3.58, HBA 7, HBD 2, PSA 119.71, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(-c2nc(-c3ccc(C(=O)O)cc3)no2)cc(C(C)(C)C)c1
InChIKey: JWKZWINZDQTXSF-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 378.47, ALogP 5.7, HBA 4, HBD 1, PSA 76.22, QED 0.63
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3F)c2cc1[C@H]1CC[C@@H](C(=O)N(C)C)CC1
InChIKey: FREGLYABNQUTJY-OIISXLGYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 547.6, ALogP 6.22, HBA 6, HBD 2, PSA 93.37, QED 0.28
Compound (SMILES): O=C(CCSC(=S)NCc1cccnc1)c1cn(C2CC2)c2ncccc12
InChIKey: BGUDANOYUOLDLI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human recombinant His-tagged PKM2 expressed in Escherichia coli using PEP as substrate measured at 30 sec between 3 and 6 mins in presence of ADP/NADP by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 396.54, ALogP 4.15, HBA 6, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): CC1(Nc2nc(-c3ccncc3)nc3cncc(Cl)c23)CC1
InChIKey: PFJAMBGEYIVHBA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 311.78, ALogP 3.7, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): CN1CCC(Cn2nc(-c3ccc4cc(OCC5CC5)ccc4c3)c3c(N)ncnc32)CC1
InChIKey: OMIGQQMOKATBDK-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.57, ALogP 4.36, HBA 7, HBD 1, PSA 82.09, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)[C@H](CCCc1c[nH]c3ccccc13)N(C=O)CC2
InChIKey: HGZABGWOLKSXPI-NRFANRHFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D catalytic domain using [3H]cAMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 378.47, ALogP 4.26, HBA 3, HBD 1, PSA 54.56, QED 0.63
Compound (SMILES): CC(C)Oc1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: VQKQSTGRIISDLW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human washed platelets assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured every 50 secs for up to 15 mins starting from 10 secs post gamma-thrombin addition in presence of recombinant hirudin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.36, ALogP 3.99, HBA 6, HBD 0, PSA 52.56, QED 0.57
Compound (SMILES): COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cnc(Cl)c(F)c2)N1
InChIKey: MSEGKCLEXWXRHO-CKUXNOBLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA expressed in human TF1 cells by CellTiter-Glo Luminescent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 553.04, ALogP 4.4, HBA 8, HBD 3, PSA 110.92, QED 0.28
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)O)c(Cl)c1
InChIKey: VUXZATVQMFSUCM-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition Assay: The present invention provides a novel class of demethylase FTO inhibitors which inhibit FTO protein activity at very low concentration (typically IC50 values is below 30 μM).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 377.23, ALogP 5.71, HBA 4, HBD 2, PSA 75.36, QED 0.61
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2ccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)cc2)cc1
InChIKey: ZXIMCTYIDWUSCI-ONEGZZNKSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 532.61, ALogP 5.07, HBA 7, HBD 4, PSA 127.93, QED 0.2
Compound (SMILES): CCn1ccc2c(=O)[nH]c(-n3ncc(C(=O)N4CCN(CC(F)(F)F)CC4)c3C)nc21
InChIKey: HKXAJCVDUZYQBK-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.43, ALogP 1.56, HBA 7, HBD 1, PSA 92.05, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1ccccc1F
InChIKey: ZZILIAQUYHWWDC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 443.32, ALogP 6.91, HBA 2, HBD 1, PSA 38.33, QED 0.45
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)NCc1ccccc1
InChIKey: QSRMYAXPALIRCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5-HT7 receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 337.47, ALogP 2.51, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): Cc1cccc(-n2ccc(O[C@H](C)COc3ccccc3)cc2=O)c1
InChIKey: IPZKMVGBOQBHAX-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3R expressed in HEK cells harboring GIRK assessed as reduction in glutamate-induced thallium flux
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 335.4, ALogP 3.99, HBA 4, HBD 0, PSA 40.46, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc2cc(C(=O)Nc3cccc4[nH]ccc34)sc2c1
InChIKey: YYQKYWDIQUCRIU-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabelled amino-butylidene incorporation in eIF5A using [3H]Spermidine trichloride as substrate after 90 to 120 mins in presence of eIF5A and 14 uM NAD+ by Topcount scintillation counting method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 348.47, ALogP 5.93, HBA 2, HBD 2, PSA 44.89, QED 0.46
Compound (SMILES): COc1nc(N[C@H]2CC[C@H](NS(=O)(=O)CCC(C)C)CC2)nc2[nH]nc(N3CCOC[C@H]3C)c12
InChIKey: VZBBAPFIHSZTRP-BRWVUGGUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495.65, ALogP 2.28, HBA 9, HBD 3, PSA 134.36, QED 0.48
Compound (SMILES): CCn1c(SC(C(=O)NCc2cccnc2)C(C)C)nnc1-c1cccs1
InChIKey: PKYIKZXROQIICD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.56, ALogP 3.85, HBA 7, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIKey: SAGFFDKEESOZKZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.49, ALogP 4.63, HBA 7, HBD 3, PSA 123.89, QED 0.44
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(CC4CC4)CC3)c(C(F)(F)F)c2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: IFHYNTCELNSYBE-KESTWPANSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells assessed as inhibition of cell growth incubated for 2 days by alamar blue dye based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 561.65, ALogP 4.15, HBA 8, HBD 4, PSA 119.64, QED 0.36
Compound (SMILES): Cc1cccc(C2CCCN(C(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4C)c3)C2)c1
InChIKey: ALAOTVUVSRASBV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.52, ALogP 5.12, HBA 3, HBD 1, PSA 62.54, QED 0.64
Compound (SMILES): CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCCCCCCC(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: KXXWKBUNAGHGEU-SSNNPWOKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 753.12, ALogP 9.94, HBA 5, HBD 3, PSA 121.8, QED 0.08
Compound (SMILES): CN(C(=O)CNC(=O)c1cccc2c1OCCO2)C1CCS(=O)(=O)CC1
InChIKey: SLDHPOVROTVKIG-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.44, ALogP 0.22, HBA 6, HBD 1, PSA 102.01, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIKey: QHGVNDDQKJSMFK-GWMMUDDPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 712.26, ALogP -0.68, HBA 7, HBD 10, PSA 274.5, QED 0.06
Compound (SMILES): C=C(CCC(C)C)c1ccc2cc(C(=O)O)ccc2c1
InChIKey: SASGHSINEYOERP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as potentiation of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: EC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 268.36, ALogP 4.99, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1cc(C)cc(Oc2ccnc(-c3c(C)nnn3C3CCN(C(=N)N)CC3)c2)c1
InChIKey: IBHNCIAXCCLPQE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3)-pRARE cells by fluorescence anisotropy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.51, ALogP 3.59, HBA 6, HBD 2, PSA 105.94, QED 0.51
Compound (SMILES): Cc1nc(-c2ccc(C3=NCCN3)cc2)no1
InChIKey: HQFIBRKKHNBEMA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 228.25, ALogP 1.39, HBA 5, HBD 1, PSA 63.31, QED 0.84
Compound (SMILES): O=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](OCCNS(=O)(=O)[O-])O[C@@H]2COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: SQFDNGUNXLOYIM-PGKBRVBQSA-G
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) using biotin-heparan sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 11961 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1039.91
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCNC3=O)cc(C)c1Cl
InChIKey: SKZRLKLCHRPYDV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 525.48, ALogP 6.34, HBA 5, HBD 1, PSA 61.08, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(F)cccc3F)CC2)c1.O=C(O)C(F)(F)F
InChIKey: SBIWOQGJSDFQPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 558.57, ALogP 2.65, HBA 6, HBD 4, PSA 153.36, QED 0.31
Compound (SMILES): O=C(CCNC1C2CC1C2)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: JSLIFUPAHAMKPU-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 424.6, ALogP 4, HBA 6, HBD 3, PSA 66.05, QED 0.56
Compound (SMILES): CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)cc2)C1=O
InChIKey: WDMVAODTDGSJQZ-BOPFTXTBSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 395.51, ALogP 5.16, HBA 5, HBD 1, PSA 66.06, QED 0.62
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(C=O)OC(=O)OC(C)(C)C
InChIKey: KQFFYSQAPWYUKD-FGZHOGPDSA-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 529.63, ALogP 5.05, HBA 7, HBD 2, PSA 127.18, QED 0.12
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)c2ccccc2CSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)NC1=O
InChIKey: FHFBNFVGPCRIPQ-DKGUCTRLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1742.98
Compound (SMILES): CSc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: AIQMUSBBSCOYQK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Rosetta(DE3) pLysS using L-tryptophan as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 347.17, ALogP 2.94, HBA 6, HBD 2, PSA 83.54, QED 0.29
Compound (SMILES): NC(=O)OC1CN(c2ncc(N3CC[C@@H](Oc4ccc(OCC(F)(F)F)nc4)C3=O)cn2)C1
InChIKey: QTAYFPNDRCZHTP-CQSZACIVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells assessed as intracellular cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 468.39, ALogP 1.28, HBA 9, HBD 1, PSA 133, QED 0.64
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: FHOVWUSUTYLUTC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 497.48, ALogP 4.58, HBA 7, HBD 2, PSA 104.29, QED 0.4
Compound (SMILES): CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1cc(F)ccc1F
InChIKey: KDMRDXQIBKRYFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 340.29, ALogP 0.41, HBA 6, HBD 4, PSA 116.22, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cc2ccc(O)c(Br)c2)=N/OC2CCCCO2)cc1
InChIKey: WXBYLMYSRZIUAD-JJIBRWJFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 512.38, ALogP 2.88, HBA 7, HBD 3, PSA 140.31, QED 0.39
Compound (SMILES): COCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](C)O)cc21
InChIKey: QSSQQCLECYLTEF-LJQANCHMSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.55, ALogP 3.08, HBA 6, HBD 3, PSA 96.61, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: CPVMFOXNQUPDOW-NFGXINMFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 687.25, ALogP 0.53, HBA 7, HBD 9, PSA 250.07, QED 0.06
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)c2ccc(C(=O)O)c(-n3c(C)ccc3C)c2)CC1
InChIKey: ZNBQOSXPRSIGPQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 4.06, HBA 4, HBD 1, PSA 65.78, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](CC(C)C)C(=O)O)c3ccccc23)cc1
InChIKey: LZIMVHCZYFRCSD-QFIPXVFZSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 500.57, ALogP 4.04, HBA 6, HBD 3, PSA 133.24, QED 0.36
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: VRRLACXMIMNFLB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.79, ALogP 1.11, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIKey: TZXRURYHFBZSGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark condition by microbeta plate reader method
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 503.57, ALogP 6.09, HBA 6, HBD 1, PSA 85.95, QED 0.35
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(/N=C\c5ccncc5)CC4)cc3n2)cc1Cl
InChIKey: OLZJLRBQLFWUFQ-NTFVMDSBSA-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 = 8.29 nM (pChEMBL 8.079999923706055)
Descriptors: MW 476.97, ALogP 4.22, HBA 8, HBD 0, PSA 67.49, QED 0.39
Compound (SMILES): CCCOc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)Nc1ccccn1)CC2
InChIKey: WWQBRKMNPXXKQJ-SJLPKXTDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 366.5, ALogP 4.87, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): Cc1c(C(=O)N2C[C@@H]3C(CF)[C@@H]3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: LMZTUUOBWKWOPO-VGPLMAKISA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 356.36, ALogP 0.8, HBA 6, HBD 1, PSA 88.29, QED 0.75
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3ccc4cccnc4c3)c(O)cc2Br)C1=O
InChIKey: QMBGBRPRRPZTDF-OCKHKDLRSA-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 >= 10000 nM (pChEMBL 5)
Descriptors: MW 471.33, ALogP 4.95, HBA 6, HBD 1, PSA 79.73, QED 0.54
Compound (SMILES): Cn1c(N)nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c1=O
InChIKey: PCGZLBNJZQNWTE-XPWFQUROSA-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 incubated for 7 hrs in absence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 688.44, ALogP -2.33, HBA 21, HBD 6, PSA 318.79, QED 0.12
Compound (SMILES): C=CC(=O)N1CCC(c2ccccc2)CC1
InChIKey: ZBBGPVPOKBKMEV-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 215.3, ALogP 2.58, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): Cl.O=C(NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](N2CCCCC2)CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)B(O)O)NC1CCCCC1
InChIKey: SEGSSEVWOAGTTL-UTXOEKMMSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 758.81
Compound (SMILES): N#CN1CC[C@@H](N2CCCN(c3cccc(-c4ccccc4)c3)S2(=O)=O)C1
InChIKey: XSKBAODVSLVLQG-HXUWFJFHSA-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 382.49, ALogP 2.67, HBA 4, HBD 0, PSA 67.65, QED 0.77
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N2CCC=C(c3ccc(C(=O)O)cc3)C2)ccc1C(=O)O
InChIKey: QMKZYCDBYSUYDM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP 4.42, HBA 4, HBD 2, PSA 99.84, QED 0.61
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccc4ccccc4c3)c3ccc(F)cc23)[C@H](O)[C@@H]1O
InChIKey: IFIIGJXRDOYWOO-NOFZIXGYSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 605.65, ALogP 2.75, HBA 10, HBD 4, PSA 169.66, QED 0.18
Compound (SMILES): CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: BGUYPHQCUACHCL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 283.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 477.59, ALogP 4.28, HBA 9, HBD 1, PSA 99.75, QED 0.38
Compound (SMILES): CCc1nc(-c2cc(OC)c(O)c(OC)c2)[nH]c1CC
InChIKey: UCGDFCFWKKNASU-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 276.34, ALogP 2.92, HBA 4, HBD 2, PSA 67.37, QED 0.88
Compound (SMILES): Cc1cccc(COc2ccc3c(C)c(CC(=O)O)c(=O)oc3c2C)c1
InChIKey: POIPWHYIHJJYAK-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 352.39, ALogP 3.92, HBA 4, HBD 1, PSA 76.74, QED 0.7
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccc(CC(=O)N4CCCC4)cc3)cnc2N)cc1
InChIKey: QEKJWNSNUFAXEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 400.48, ALogP 3.26, HBA 4, HBD 2, PSA 102.31, QED 0.69
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IMQMGILIPADZIT-ZRVAWKPXSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 888, ALogP -2.23, HBA 10, HBD 10, PSA 314.42, QED 0.07
Compound (SMILES): CC(NC(=O)c1ccccc1)C(C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: FYFUSWLQUYBBGM-KRFIBBNCSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-MIP-1alpha from CCR1 in human THP-1 cells after 12 h by scintillation proximity assay
Measurement: IC50 = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.99, ALogP 4.24, HBA 3, HBD 2, PSA 69.64, QED 0.73
Compound (SMILES): CCCCCn1c(C)cc(=O)n2cc(-c3ccc(F)cc3)nc12
InChIKey: VNXYWZXRDIAXME-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 313.38, ALogP 3.8, HBA 4, HBD 0, PSA 39.3, QED 0.67
Compound (SMILES): Cl.Cn1cnc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(F)cc4Cl)CCC(F)(F)CC3)CC2)c1
InChIKey: ZIKXJVWFRYQZTC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 534, ALogP 2.9, HBA 6, HBD 1, PSA 87.54, QED 0.62
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[S@@](=O)(=NCC(F)(F)F)N(C)C(N)=N2)c1
InChIKey: OOHXZINQBNNEIN-NFVVUBBGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells harboring APP assessed as reduction in amyloidbeta 40 level incubated for 18 to 20 hrs by AlphaLISA Assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 511.51, ALogP 3.07, HBA 7, HBD 2, PSA 136.83, QED 0.61
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SYDZLSGJDJMTQD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 492.52, ALogP 0.54, HBA 9, HBD 1, PSA 149.46, QED 0.44
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)N(C)C(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MLZQNNDQWVROFC-HTSIWFDASA-N
Target: Leukocyte surface antigen CD47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08722
Assay: Binding affinity to CD47 in biotinylated human MEC1 cell membranes by biolayer interferometry
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1165.45
Compound (SMILES): O=C(O)c1cc2c3c(c1)C1C=CCC1C(c1ccccc1Cl)N3CC1CC=CC21
InChIKey: RKRFFBBVYHOUSA-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human SOS1 catalytic domain (residues 564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in 50 nM SOS1-mediated GDP/GTP nucleotide exchange upon 2 uM N-terminal-GST-tagged H-Ras (1 to 166 residues) by BODIPY-FL-GDP dissociation assay
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 403.91, ALogP 5.93, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): COC(=O)Nc1ccc(NC(=O)Nc2sc(-c3ccc(Cl)c(Cl)c3)cc2C(=O)O)cc1
InChIKey: WPBHGGBGIJAQKF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using T19-Cy5 labeled 23-mer DNA/T2-TAMRA labeled 63-mer DNA as primer/template assessed as inhibition of dNTP incorporation into primer/template
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 480.33, ALogP 6.24, HBA 5, HBD 4, PSA 116.76, QED 0.34
Compound (SMILES): O=S(=O)(NCc1ccc(-c2ccsc2)cc1)c1cc2ccccc2[nH]1
InChIKey: JNOPDPZQTBHQID-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 368.48, ALogP 4.37, HBA 3, HBD 2, PSA 61.96, QED 0.55
Compound (SMILES): COc1cc2ncnc(C3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)c2cc1OC
InChIKey: ITEBOJALZVAMBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 433.55, ALogP 4.96, HBA 5, HBD 0, PSA 64.55, QED 0.58
Compound (SMILES): O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccsc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccsc1
InChIKey: ASFLKWULLZKMDY-TWOGUARRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 945.23, ALogP 11.39, HBA 10, HBD 2, PSA 124.6, QED 0.12
Compound (SMILES): CCOc1ccccc1-c1nc2cnccc2s1
InChIKey: FCLVYKQTRKYRLT-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 256.33, ALogP 3.76, HBA 4, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3nc4ccccn4c3NCCN3CCOCC3)c2c1
InChIKey: RHLSHGMQDKINGT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 69570 nM (pChEMBL 4.159999847412109)
Descriptors: MW 461.57, ALogP 3.99, HBA 8, HBD 1, PSA 72.51, QED 0.38
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(OC)cc21
InChIKey: UZJNZTKOZPAXOA-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.44, ALogP 4.35, HBA 4, HBD 1, PSA 47.28, QED 0.58
Compound (SMILES): CCc1cc(Cc2ccc(CC(N)=O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: FUJWOWGJBPZCTE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human His6-tagged PDE4B1 UCR1 S133D mutant expressed in baculovirus infected Sf9 insect cells using cAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by yeast myokinase/pyruvate kinase/lactate dehydrogenase-coupled fluorescence assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 365.86, ALogP 3.98, HBA 3, HBD 1, PSA 68.87, QED 0.72
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C2\NC(=O)c3ccc(F)cc32)cc1
InChIKey: QKNVRQTZRVTMDR-NHDPSOOVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Fluor de Lys substrate by fluorescence assay relative to control
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 448.43, ALogP 3.2, HBA 4, HBD 4, PSA 113.32, QED 0.35
Compound (SMILES): CC(C)CCC(=O)Nc1ccn([C@H]2CC[C@H](O[C@H]3O[C@H](C)[C@@H](N(C)C)[C@H](O)[C@H]3O)[C@@H](C)O2)c(=O)n1
InChIKey: ZMHNYZKOTDKPQH-YNKMXBCVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 496.61, ALogP 1.1, HBA 10, HBD 3, PSA 135.38, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCC(=O)O)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: ZXWOFYXXMIUWJC-QFBILLFUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 886.7 nM (pChEMBL 6.050000190734863)
Descriptors: MW 465.92, ALogP 1.67, HBA 5, HBD 3, PSA 146.87, QED 0.57
Compound (SMILES): COc1ccc(C(C/C=C\CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: YZTTZGKNHRIXLQ-PLNGDYQASA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cell membranes preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 515.65, ALogP 5.79, HBA 5, HBD 1, PSA 68.23, QED 0.26
Compound (SMILES): Cn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2ccc(C(=O)NCCF)cc21
InChIKey: WROIAYWNNVOSAF-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 439.44, ALogP 3.84, HBA 4, HBD 2, PSA 67.15, QED 0.48
Compound (SMILES): COc1cccc(CC(=O)N2C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)C[C@H]2CNc2ccccn2)c1
InChIKey: DPXBPHOGQDXQKU-ITHJLQSDSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 667.79, ALogP 2.2, HBA 9, HBD 4, PSA 176.26, QED 0.19
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(C(F)(F)F)cc1
InChIKey: AOCGUEOUXBSEGS-UFWORHAWSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH by fluorescence based assay
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 353.26, ALogP 3.08, HBA 5, HBD 2, PSA 104.83, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AYMKCFHIKPKTPT-YZPFMZTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human FLAG-tagged MC4R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1680.94
Compound (SMILES): COc1cc(N2CCN(CC(N)=O)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: SXTUUDANYSHGTB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) expressed in Baculovirus expression system using srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 574.06, ALogP 3.54, HBA 9, HBD 3, PSA 159.85, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C
InChIKey: QWXITWPMQUYSSB-BDDBCRLQSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 receptor expressed in CHOK1 cells cotransfected with beta-galactosidase assessed as inhibition of forskolin-stimulated cAMP by beta-galactosidase reporter gene assay
Measurement: EC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 2125.43
Compound (SMILES): COc1ccc(OCCCC(=O)Nc2ncc(C)s2)cc1
InChIKey: LXZXTQXMDMMNBP-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 HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 306.39, ALogP 3.26, HBA 5, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): O=C(CCN1CC2(C1)CS(=O)(=O)C2)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: OZHPUOQFMMSYQK-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 6.300000190734863)
Descriptors: MW 489.65, ALogP 2.12, HBA 9, HBD 2, PSA 104.29, QED 0.57
Compound (SMILES): Cn1ccnc1CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIKey: QYTBWEJMHPQCLS-GWCFXTLKSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in urea production using L-arginine as substrate in presence of MnSO4 incubated for 60 mins by o-phthaldialdehyde/N-(1-naphthyl)ethylene-diamine dihydrochloride reagent based colorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 310.16
Compound (SMILES): O=C(c1nc2ccccc2s1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: DNNKKHXYZOFDRH-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 9.61 nM (pChEMBL 8.020000457763672)
Descriptors: MW 390.43, ALogP 5.33, HBA 3, HBD 0, PSA 33.2, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c(C(=O)O)c1
InChIKey: QQKKYAYCZMPFCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 430.42, ALogP 3.44, HBA 5, HBD 2, PSA 113.01, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3c(C)oc(C)c3C(=O)O)ccc2N(C)C2CCCCC2)cc1
InChIKey: BQPCXPLEPVYZHN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 24 hrs relative to control
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 475.59, ALogP 6.98, HBA 4, HBD 3, PSA 94.81, QED 0.36