lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)ccc4c3)cc2[nH]1)[C@@H](C)OC
InChIKey: OENBJFIBLNPMOE-OYDNEJTASA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 809.92, ALogP 5.76, HBA 10, HBD 5, PSA 205.13, QED 0.1
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc(-c2cc(OC)ccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIKey: VAFOVIXSICRGNP-HHHXNRCGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ-R expressed in HEK293 cells assessed as inhibition of forskolin- stimulated cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 519.6, ALogP 6.87, HBA 4, HBD 3, PSA 104.31, QED 0.2
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ccccn4)CC3)cc1)C2=O
InChIKey: KQOQDIKBNSEGTC-PGMHBOJBSA-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 454.49, ALogP 2.76, HBA 6, HBD 1, PSA 105.83, QED 0.61
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)NCCCCCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: CJQRQEQRMIXDTQ-FOYPHFKXSA-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 725.07, ALogP 9.01, HBA 5, HBD 3, PSA 121.8, QED 0.1
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccn2)C1=O
InChIKey: XFDIYQRODQBNBJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 365.48, ALogP 2.91, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): N[C@@]1(C(=O)O)CN(C[C@@H]2CCCN2)C[C@@H]1CCCB(O)O
InChIKey: UIIOUZHRSKOKGF-GVXVVHGQSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 299.18
Compound (SMILES): CCCN(CC(F)(F)F)C(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: YRVURRFQHGWEBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 606.48, ALogP 6.74, HBA 6, HBD 1, PSA 79.18, QED 0.25
Compound (SMILES): NC(=S)c1cc(-c2cccc3[nH]ccc23)ccc1O
InChIKey: PBGQDMASRSUBGJ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.34, ALogP 3.17, HBA 2, HBD 3, PSA 62.04, QED 0.63
Compound (SMILES): CN1CCN(c2ccc3c(c2)N/C(=C2/C(=O)N=c4cccc(F)c4=C2N)N3)CC1
InChIKey: KCOYQXZDFIIGCY-CZIZESTLSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) expressed in baculovirus infected insect cells using GGGGQDGKDYIVLPI as substrate after 1 to 4 hrs by time-resolved fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.44, ALogP 0.55, HBA 6, HBD 3, PSA 85.99, QED 0.62
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2OC)cc(OC)n1
InChIKey: IEDHWPCLYLYTME-PDDLMNHVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 627.54, ALogP 4.8, HBA 10, HBD 1, PSA 108.29, QED 0.24
Compound (SMILES): CCCOc1cccc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: UBSNOZIJIAXKQJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 352.39, ALogP 2.24, HBA 4, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(C(=O)NCCN2CCOCC2)c1OC
InChIKey: XABXBAWXKDATQI-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 537.6, ALogP 2.84, HBA 9, HBD 4, PSA 129.74, QED 0.31
Compound (SMILES): O=c1/c(=C\c2ccccc2Cl)sc2n1CN(c1ccccc1)CN=2
InChIKey: NRHULZUEZKUCEI-MHWRWJLKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 355.85, ALogP 2.45, HBA 5, HBD 0, PSA 37.6, QED 0.71
Compound (SMILES): CC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCc3cn(-c4cccc(Cl)c4)nn3)cc12
InChIKey: DPTFKLXLSFQGRO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia coli BL21(DE3) assessed as reduction in consumption of NADPH using DHF as substrate preincubated for 1 min followed by DHF addition and measured for 2 mins by spectrophotometric method
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 470.96, ALogP 6.01, HBA 6, HBD 0, PSA 61.94, QED 0.27
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccc(OC)c(C(F)(F)F)c1
InChIKey: PJUZASQNFCETFR-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 511.5, ALogP 4.71, HBA 7, HBD 2, PSA 104.29, QED 0.39
Compound (SMILES): Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)o1
InChIKey: JBJGHULSBXMOHN-GOEBONIOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 463.76, ALogP 3.97, HBA 5, HBD 2, PSA 72.09, QED 0.61
Compound (SMILES): Cc1csc(-c2cnc(N)c(NC(=O)c3ccnc(NC(=O)C4CC4)c3)c2)c1
InChIKey: ZLADHEWDKDHHIF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by caliper assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 393.47, ALogP 3.7, HBA 6, HBD 3, PSA 110, QED 0.61
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccncc1
InChIKey: OCNNKDWLSOEVBC-ZYMOGRSISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Cal1 (unknown origin)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 394.43, ALogP 0.35, HBA 5, HBD 2, PSA 122.46, QED 0.63
Compound (SMILES): CC1Cc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CN1C(=O)C(F)F.O=C(O)C(F)(F)F
InChIKey: XOHOKTCWEUMEDF-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 517.47, ALogP 4.02, HBA 6, HBD 1, PSA 70.59, QED 0.56
Compound (SMILES): CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(Br)c3)cc2)CC1.Cl.Cl
InChIKey: KPQYMNKDNXTZGP-NFOZGECASA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.53, ALogP 6.71, HBA 3, HBD 1, PSA 26.71, QED 0.34
Compound (SMILES): C[C@@H]1CN(C(=O)[C@](C)(O)C(F)(F)F)[C@@H](C)CN1C(=O)c1ccc(C#N)cc1
InChIKey: IWFSHKKFDSWNLZ-PEBVRCNWSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of E2-activated human PDHK2
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 383.37, ALogP 1.93, HBA 4, HBD 1, PSA 84.64, QED 0.85
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CN(c2ccc(C#N)cn2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: YKUVSNBDEBYPQQ-UHFFFAOYSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.48, ALogP 1.28, HBA 9, HBD 1, PSA 128.21, QED 0.49
Compound (SMILES): c1ccc(/N=N\c2ccc(CN3CCN([C@H]4CC[C@@H](c5ccccc5)CC4)CC3)cc2)cc1
InChIKey: QLIGVLXYBKGYKY-IKLWZFDPSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 expressed in HEK293 cells assessed as reduction in Cd2+ influx preincubated for 5 mins followed by CdCl2 addition using 365 nm UV-light irradiated compound by calcium-5 fluorescence dye-based FLIPR assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 438.62, ALogP 6.95, HBA 4, HBD 0, PSA 31.2, QED 0.39
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1O)O2
InChIKey: ZTEYEFPSJPSRRA-NRFANRHFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli T7 incubated for 1 hrs by p-dimethylaminobenzaldehyde reagent based assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 424.49, ALogP 5.23, HBA 6, HBD 4, PSA 107.22, QED 0.49
Compound (SMILES): O=c1c(Nc2cccc3c2CCCC3)c(-c2ccc(Cl)cc2)c1=O
InChIKey: SCXVCIASGPVXMS-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 337.81, ALogP 4.23, HBA 3, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): CN1C[C@H]2N(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC[C@@]2(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: JDAJQYNRMPEXFU-NIULTJEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 668.6, ALogP 5.73, HBA 5, HBD 1, PSA 94.99, QED 0.32
Compound (SMILES): O=c1[nH]c(CN2CCOCC2)c(I)c(=O)[nH]1
InChIKey: NFAYXALUQGTVJL-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of recombinant human thymidine phosphorylase expressed in Escherichia coli Rosetta (DE3) cells using thymidine as substrate after 1 min by UV/visible spectrophotometry
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 337.12, ALogP -0.5, HBA 4, HBD 2, PSA 78.19, QED 0.71
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(Oc3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DEVKHPWGLDDGGT-JHHXQTBCSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1656.85
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)NCCCCCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: NSUBJAAYVCVRJA-RLUKWEQCSA-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 625.94, ALogP 8.87, HBA 4, HBD 2, PSA 92.7, QED 0.15
Compound (SMILES): CCN1Cc2cc(CNC(=O)CN3C(=O)[C@@H]4[C@H]5CC[C@H](C5)[C@@H]4C3=O)ccc2NCCC1=O
InChIKey: HXBMMMFMSLLSBS-WGKKAQPQSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Displacement of fluorescein labelled cyclosporine A derivative from human recombinant CypD (30 to 207 residues) expressed in Escherichia coli cells incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 438.53, ALogP 1.5, HBA 5, HBD 2, PSA 98.82, QED 0.68
Compound (SMILES): Cc1nc(C(=N)NOC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cs1
InChIKey: OYBVHYJAJSWUIT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of fluorescent A3R antagonist CA200645 from nanoluciferase-tagged human A3R expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.27, ALogP 4.41, HBA 7, HBD 2, PSA 101.1, QED 0.38
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1nnc(SCc2cc(=O)n3ccccc3n2)s1
InChIKey: ANTPQKTVUDEVFW-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.47, ALogP 3.62, HBA 8, HBD 2, PSA 101.28, QED 0.37
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(C3CCN(C)CC3)s2)c1
InChIKey: KUWHPFMTWJJDRK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in HEK293 cells assessed as reduction in Ca2+ influx incubated for 30 mins by Fluo4-AM dye based
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 437.57, ALogP 4.89, HBA 6, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@@H](N(C)Cc5ccccc5C)CC4)cc3n2)cc1Cl.O=C(O)C(F)(F)F
InChIKey: AIEHOVCPKVVGNX-PEUGIQGRSA-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 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 519.09, ALogP 6.84, HBA 6, HBD 1, PSA 51.03, QED 0.28
Compound (SMILES): Cc1cc(-c2cnn3c(NC[C@H]4CC[C@@H](O)CC4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1
InChIKey: SBJNHLMBJGPMMW-IQGASKDCSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated for 5 mins before ATP addition by indirect ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 512.61, ALogP 4.75, HBA 8, HBD 3, PSA 113.67, QED 0.31
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1
InChIKey: IJYCDEPJGITHIA-AWEZNQCLSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 344.35, ALogP 0.47, HBA 5, HBD 2, PSA 101.05, QED 0.72
Compound (SMILES): COc1ncccc1C(=O)Nc1cnn(Cc2c(C)noc2C)c1
InChIKey: VIIZBANUYOKXOO-UHFFFAOYSA-N
Target: Taste receptor type 2 member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYW2
Assay: Antagonist activity at recombinant human TAS2R8 stably expressed in cells co-expressing Galpha16gust44 assessed as inhibition of andrographolide-induced intracellular calcium level measured for 100 secs by fluo-4 dye based FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.34, ALogP 2.19, HBA 7, HBD 1, PSA 95.07, QED 0.77
Compound (SMILES): CN(C)C(=O)CN(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
InChIKey: VUPWDNNPJBKKGZ-WKILWMFISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/translation after 4 days by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 432.59, ALogP 4.09, HBA 4, HBD 1, PSA 77.92, QED 0.71
Compound (SMILES): O=C(Nc1cccc(F)n1)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: CHYWJGJBXBECDR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 333.33, ALogP 3.18, HBA 5, HBD 1, PSA 72.18, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: JDUFFCWVNCOMLT-FSZSEBCGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 3068.69
Compound (SMILES): OC1(CNc2nc(-c3ccncc3)nc3cnccc23)CCCC1
InChIKey: JGSVJTXJVYOCFL-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 321.38, ALogP 2.8, HBA 6, HBD 2, PSA 83.82, QED 0.77
Compound (SMILES): c1ccc(O[C@@H]2CCCN(c3nc(-c4cccnc4)nc4ccccc34)C2)cc1
InChIKey: WVMAGUMOQGLWNQ-HXUWFJFHSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 382.47, ALogP 4.74, HBA 5, HBD 0, PSA 51.14, QED 0.51
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cncc(C(F)(F)F)c4)ccc3s1)CCNC2
InChIKey: ULUOQHKIUSWDMP-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 561.66, ALogP 5.32, HBA 8, HBD 3, PSA 88.17, QED 0.24
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: CJXGNSGHMAEWBZ-MFOYZWKCSA-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 497.39, ALogP 4.23, HBA 6, HBD 1, PSA 92.78, QED 0.62
Compound (SMILES): CCCCC[C@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O
InChIKey: TUXFWOHFPFBNEJ-NPDWOVDUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 (unknown origin)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 334.46, ALogP 4.2, HBA 3, HBD 2, PSA 74.6, QED 0.32
Compound (SMILES): Cc1c(Cl)c2nnc(C)n2c2sc(C(=O)NC3Cc4ccccc4C3)c(N)c12
InChIKey: NWCNTZHOXRNLCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.92, ALogP 3.69, HBA 6, HBD 2, PSA 85.31, QED 0.53
Compound (SMILES): O=C(O)c1cccc(Nc2nc(-c3ccc4ccccc4c3)cs2)c1
InChIKey: HBMQPEASWNXLLA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.41, ALogP 5.41, HBA 4, HBD 2, PSA 62.22, QED 0.52
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)c(Cl)c1)Nc1ncc(Br)nc1O
InChIKey: VDEKSZMHUPXXNX-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.08, ALogP 3.19, HBA 5, HBD 2, PSA 92.18, QED 0.8
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc(c2-4)OC3)[nH]1)C(C)C
InChIKey: VKILBEBHSVIXAW-BHBXGUOQSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.185 nM (pChEMBL 9.729999542236328)
Descriptors: MW 836.95, ALogP 5.78, HBA 11, HBD 4, PSA 202.33, QED 0.15
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)C[C@@H](C)N[C@@H]2C
InChIKey: LEAHJAIHLLRHKK-RKDXNWHRSA-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 358.49, ALogP 3.97, HBA 6, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): Nc1ncnc2c1c(SCC(F)(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: LTGQVCPZURCPRS-RPKMEZRRSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 460.42, ALogP -1.1, HBA 12, HBD 4, PSA 188.7, QED 0.38
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C(F)(F)F)cc3c2CNCC3)[C@@H](O)[C@H]1O
InChIKey: QDHALPIIHPGYSX-BTHPGYMESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.45, ALogP 2.52, HBA 7, HBD 3, PSA 92.43, QED 0.57
Compound (SMILES): N#Cc1ccc(CC(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
InChIKey: ZVNRPTCYZJBJNB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium hominis
UniProt: A0A0S4TER9
Assay: Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 442.44, ALogP 2.18, HBA 6, HBD 5, PSA 177.75, QED 0.3
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCNC(=O)c1cccc(-c2cccc(OC(F)(F)F)c2)c1
InChIKey: QJEWFNFOTNLYAW-OAQYLSRUSA-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 507.51, ALogP 4.1, HBA 5, HBD 3, PSA 107.97, QED 0.18
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C\OC6C=C(C)C(=O)O6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: ZJOZGQLHOMMRER-PTTDAJIRSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human HaCaT-ARE-Luc cells expressing Nqo1 ARE-Luc reporter plasmid incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 548.81, ALogP 8.57, HBA 4, HBD 0, PSA 52.6, QED 0.15
Compound (SMILES): Cn1nccc1-c1nc(NC(C)(C)C)c2ccncc2n1
InChIKey: JOTDGVJXVZVRAJ-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 282.35, ALogP 2.64, HBA 6, HBD 1, PSA 68.52, QED 0.78
Compound (SMILES): CC(C)CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]2Cn3cc(nn3)COCCCCCCN(CCc3ccc4ccccc4c3)CC[C@H]1O2
InChIKey: IUTIFFCHHGVIJE-DQROVBKRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human recombinant NK2 receptor measured after 60 mins by scintillation counter method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 634.86, ALogP 6.18, HBA 9, HBD 0, PSA 80.1, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(-c2sc(C(=O)NCC3CCNCC3)cc2-c2ccc(CN)cc2)cc1
InChIKey: JKBJLIJUEVIXHE-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.68, ALogP 5.57, HBA 4, HBD 3, PSA 67.15, QED 0.45
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OS(=O)(=O)c3cccc(Cl)c3)ccc12
InChIKey: CCIULRVRQKGQRJ-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.84, ALogP 3.46, HBA 6, HBD 1, PSA 110.88, QED 0.49
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1Cl)N1CCC(C(F)(F)F)C1
InChIKey: IAKCKNSKGAFCTC-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 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 328.12, ALogP 3.72, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)cc1O
InChIKey: IQOMAJBLUXARSN-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 = 81600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 458.31, ALogP 4.81, HBA 5, HBD 2, PSA 88.76, QED 0.5
Compound (SMILES): Cc1c(C(=O)N2CCC(S(C)(=O)=O)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DUBWUJQAANPHKG-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 404.45, ALogP 0.17, HBA 8, HBD 1, PSA 122.43, QED 0.66
Compound (SMILES): COc1cc(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)c(F)cn1
InChIKey: HSJHRYDPAFKPPT-FQICASNESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of recombinant human GPR40 expressed in HEK293 cells assessed as increase in [3H]-myo-inositol phosphate accumulation measured after 60 mins in presence of 100% human serum by microbeta counting method
Measurement: EC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.43
Compound (SMILES): C/C(=C1/c2ccc(Cn3c(C4CC4)nc4c(Cl)nccc43)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
InChIKey: NUPZFGWAEISNLL-OEAKJJBVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of chimeric GAL4-fused human PPARgamma transfected in HEK293EBNA cells measured at 24 hrs after drug treatment by steady-Glo luciferase assay reagent based luminescence assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 529.96, ALogP 5.7, HBA 7, HBD 1, PSA 98.83, QED 0.3
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cccc13)C(=O)N2C
InChIKey: QETWZQZUXAGMTQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.41, ALogP 3.24, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): COC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)cc(F)c1F)N=C(N)S2
InChIKey: LMVCXQSYVBPNAZ-VHKYSDTDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 517.48, ALogP 3.63, HBA 8, HBD 2, PSA 111.72, QED 0.54
Compound (SMILES): CCCCN(CCCC)C(=O)[S-].[Na+]
InChIKey: ZXZQCAXIOHVFFN-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 189.32, ALogP 2.94, HBA 1, HBD 1, PSA 20.31, QED 0.64
Compound (SMILES): COc1cccc2nc(C(=O)N(CCN(C)C)C3CSc4c3ccc(Cl)c4Cl)c(-c3ccc(F)c(C)c3)n12
InChIKey: ANWOFHIBVBEHFP-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of human CENP-E motor domain assessed as ADP levels preincubated with protein motor domain/microtubule for 60 mins followed by ATP addition measured after 20 mins by ADPglo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 573.52, ALogP 6.62, HBA 6, HBD 0, PSA 50.08, QED 0.25
Compound (SMILES): Cl.Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(Cl)cc4Cl)CCCCC3)CC2)nn1
InChIKey: PSYYMFUVZGPCDV-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 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 515.47, ALogP 2.56, HBA 7, HBD 1, PSA 100.43, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nc(-c3cccs3)nc3ccccc23)c1
InChIKey: VZXDRFNXDKSMPC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 348.39, ALogP 5.01, HBA 6, HBD 1, PSA 80.95, QED 0.41
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccccc4C3)c2Cc2ccccc2)n1
InChIKey: SGWZKQHHPIUOQL-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 = 100 nM (pChEMBL 7)
Descriptors: MW 425.49, ALogP 3.05, HBA 5, HBD 1, PSA 83.88, QED 0.54
Compound (SMILES): CCn1c(=O)[nH]c2cccc(Oc3cc(C#N)cc(C#N)c3)c21
InChIKey: QBVRPSNZXYJPPT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase in HIV1 infected HEK293T cells harboring luciferase gene assessed as reduction in viral infection after 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 304.31, ALogP 2.89, HBA 5, HBD 1, PSA 94.6, QED 0.8
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3ncc(N)cn3)c(O)cc2Br)C1=O
InChIKey: GNZBWBMNOFEHRI-DXNYSGJVSA-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 437.28, ALogP 2.77, HBA 8, HBD 2, PSA 118.64, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccsc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: LAHKHNJFFLOBLZ-QTFZJSDKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 711.93, ALogP 2.25, HBA 9, HBD 4, PSA 158.47, QED 0.16
Compound (SMILES): O=c1[nH]c(CNC(CO)CO)c(Br)c(=O)[nH]1
InChIKey: ALRNGJGQQAFIHJ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of recombinant human thymidine phosphorylase expressed in Escherichia coli Rosetta (DE3) cells using thymidine as substrate after 1 min by UV/visible spectrophotometry
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 294.11, ALogP -1.73, HBA 5, HBD 5, PSA 118.21, QED 0.44
Compound (SMILES): Cl.Cl.Cl.N=C(NCCCCN1CCN(CCCCCCCOc2ccccc2)CC1)NCc1ccc(C(F)(F)F)cc1
InChIKey: AXTAIFWVJGOPOM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum preincubated for 10 mins followed by histamine addition during 30 mins equilibration period with washing every 10 mins
Measurement: Kd = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 547.71, ALogP 5.75, HBA 4, HBD 3, PSA 63.62, QED 0.14
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(N3CCOCC3)cc2)C1
InChIKey: OBGCJFBRMFAJCM-CQSZACIVSA-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 300.36, ALogP 0.81, HBA 5, HBD 1, PSA 68.6, QED 0.84
Compound (SMILES): Cc1nn(CCOCCOCCNC(=O)OC(C)(C)C)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: AFOHSYLABSAJBV-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor after 60 mins by scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 551.73, ALogP 4.99, HBA 8, HBD 1, PSA 90.74, QED 0.3
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Sc2ccccc2)cc1Cl
InChIKey: KCHKZYKQHJUTFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 412.92, ALogP 2.61, HBA 5, HBD 1, PSA 89.7, QED 0.83
Compound (SMILES): c1ccc(CNc2ccnc(Nc3ccc(OCCN4CCCCC4)cc3)n2)cc1
InChIKey: BEEJUKILJGLDPM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human H3 receptor expressed in HEK293T cells measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 4.49 nM (pChEMBL 8.350000381469727)
Descriptors: MW 403.53, ALogP 4.7, HBA 6, HBD 2, PSA 62.31, QED 0.54
Compound (SMILES): CCC1SCC(=O)N1c1c(C#N)c2n(c1C(=O)Nc1ccccc1)CCCC2
InChIKey: PFVSMDKAGZBPDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 = 65390 nM (pChEMBL 4.179999828338623)
Descriptors: MW 394.5, ALogP 3.76, HBA 5, HBD 1, PSA 78.13, QED 0.86
Compound (SMILES): COC(=O)c1ccc(CNC(=O)c2ccc3nc(N)sc3c2)cc1
InChIKey: ZQLODWMGQOHBQR-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 341.39, ALogP 2.6, HBA 6, HBD 2, PSA 94.31, QED 0.71
Compound (SMILES): COc1cccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cc3cc(Cl)ccc3[nH]2)c1
InChIKey: GGYYSTJFHOEGEK-GCRSFRQPSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 742.19, ALogP 4.27, HBA 7, HBD 7, PSA 216.02, QED 0.08
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Cc2ccccc2)n2cc[nH]c(=O)c12
InChIKey: GZUIXWVKCXTCGT-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of MSGRGK(Ac)-GGK(Ac)GLGK(Ac)GGAKRHR-biotin binding to EP300 (1040 to 1160 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by Alphascreen assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 407.5, ALogP 3.57, HBA 4, HBD 2, PSA 83.44, QED 0.53
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(CC(=O)Nc3ccncc3)c2=O)c1
InChIKey: NYNIMCUELFJSBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(A)/oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 448.79, ALogP 4.22, HBA 6, HBD 1, PSA 97.01, QED 0.63
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2CC2CC3(COC3)C2)cn(C)c1=O
InChIKey: GGJZWUDIPKBIAS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 349.43, ALogP 3.14, HBA 5, HBD 0, PSA 49.05, QED 0.73
Compound (SMILES): NC(=S)c1cccc(-c2cccc(O)c2)c1
InChIKey: QBBAHCDGOGTCKK-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.3, ALogP 2.69, HBA 2, HBD 2, PSA 46.25, QED 0.78
Compound (SMILES): Cc1c(C(=O)N2CC(F)(F)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HLMOLSDAIJEXBO-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 334.29, ALogP 0.61, HBA 6, HBD 1, PSA 88.29, QED 0.74
Compound (SMILES): CCOc1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4Br)o3)cc2)cc1
InChIKey: MOHJRHPKFDUKBW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin)
Measurement: IC50 > 36800 nM (pChEMBL 4.434000015258789)
Descriptors: MW 547.2, ALogP 7.14, HBA 6, HBD 2, PSA 84.95, QED 0.25
Compound (SMILES): COc1ccc(N(C(=O)NCCCn2cncc2C)C2CCN(Cc3ccc(F)cc3)CC2)cc1OC
InChIKey: UYNAZKOUAWHVRU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 509.63, ALogP 4.62, HBA 6, HBD 1, PSA 71.86, QED 0.4
Compound (SMILES): C[C@@H](CN)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4c(O)cccc4c23)cc1
InChIKey: QFIJTMJLDZIYDK-NSHDSACASA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 321.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 394.86, ALogP 4.48, HBA 4, HBD 4, PSA 99.34, QED 0.38
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(O)c2)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: SMNHGHQEQJKZTP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D3 receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 435.59, ALogP 4.45, HBA 5, HBD 2, PSA 55.81, QED 0.51
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(F)(F)C(N)=O)cc21
InChIKey: SIXBPZSWUNHFNZ-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 421.45, ALogP 3.92, HBA 4, HBD 2, PSA 81.14, QED 0.5