lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CCN2CCC(Nc3nc(N4CCN(c5ccccc5)CC4)nc4ccccc34)CC2)cc1
InChIKey: QPXRSKXWEOTASN-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of recombinant human DNMT1 using biotinylated DNA duplex as substrate measured after 2 hrs in presence of Adomet/[methyl-3H]Adomet by topcount method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.67, ALogP 5.08, HBA 6, HBD 1, PSA 47.53, QED 0.39
Compound (SMILES): CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@H]4/C(=C\C[C@@H]12)CO[C@@]4(O)C[C@@]3(C)O
InChIKey: IBUCSLMTZXQXRS-CNKIPQCUSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.58, ALogP 5, HBA 3, HBD 2, PSA 49.69, QED 0.53
Compound (SMILES): Cc1nnc2n1-c1sc(C3CC3)c(Cc3ccccc3)c1COC2
InChIKey: VZRVKVWKONAQFQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 337.45, ALogP 4.14, HBA 5, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): C=CC(=O)N1CCC(Cn2nc(-c3cc(C=O)n(C)n3)c3c(N)ncnc32)CC1
InChIKey: AHXKAJKERAJWSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 394.44, ALogP 1.05, HBA 9, HBD 1, PSA 124.82, QED 0.51
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCC(C(N)=O)CC3)c(Cl)c2)n2cncc2c1=O
InChIKey: PBEXWSURRYAPIV-NSCUHMNNSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) using H4 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Alphascreen assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 453.93, ALogP 2.73, HBA 6, HBD 1, PSA 102.7, QED 0.6
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCC)C(=O)O
InChIKey: RQKPLVZSYMJXRA-MLUDITRGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.63, ALogP 6.78, HBA 2, HBD 2, PSA 66.4, QED 0.18
Compound (SMILES): CCN1[C@H](C)Cc2c(sc(NC(C)=O)c2-c2nc3ccccc3s2)[C@@H]1C
InChIKey: BBJSORHUXBEXDJ-NEPJUHHUSA-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 385.56, ALogP 5.31, HBA 5, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): Cn1cc(NC(=O)c2ccnc(-c3ccnc(NCC4CC4)c3)c2)c(C(N)=O)n1
InChIKey: UTLRJUSYKIHGAC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 = 1449 nM (pChEMBL 5.840000152587891)
Descriptors: MW 391.44, ALogP 2.05, HBA 7, HBD 3, PSA 127.82, QED 0.57
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1ncc[nH]1
InChIKey: TUFACGKVZLPVIL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells by Western blot analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 473.92, ALogP 4.99, HBA 8, HBD 2, PSA 102.02, QED 0.21
Compound (SMILES): O=C(O)CCCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc21
InChIKey: GDSBXRWODLHNIK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 573.51, ALogP 6.66, HBA 4, HBD 1, PSA 83.91, QED 0.29
Compound (SMILES): O=C(CCO)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: BXGSQUNMZMHPKS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain mu opioid receptor incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 = 97.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 352.48, ALogP 3.11, HBA 3, HBD 1, PSA 43.78, QED 0.83
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCCC3)c(Cl)c2)n2cncc2c1=O
InChIKey: AIBWHLPAXOKFER-NSCUHMNNSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) using H4 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Alphascreen assay
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 396.88, ALogP 3.63, HBA 5, HBD 0, PSA 59.61, QED 0.63
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: ZHGYXYJIEHIAPK-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome production using L-DOPA as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 377.26, ALogP 3.55, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN(CCN(C)C(=O)n1cc(C#N)cn1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: FYRWHCSTIKRWSR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 403.49, ALogP 3.37, HBA 6, HBD 0, PSA 74.39, QED 0.58
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4ccc(-n5ncccc5=O)cc4)cc3)[C@H]2C1
InChIKey: GNIRITULTPTAQW-KNQAVFIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from full-length human histamine H3 receptor expressed in HEK cells after 30 mins by liquid scintillation counting method
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 372.47, ALogP 3.04, HBA 5, HBD 0, PSA 41.37, QED 0.71
Compound (SMILES): O=C1CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6ccccc65)[C@H]4c4ccccc4)cccc3C2=O)C(=O)N1
InChIKey: CBIIRFKVIVUUEB-UWGISFBZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of PMDM6-F fluorescent probe from human recombinant His-tagged MDM2 (1 to 118 residues) after 15 mins by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 687.84, ALogP 4.63, HBA 6, HBD 4, PSA 136.71, QED 0.19
Compound (SMILES): Cc1c(C(=O)N2CC(OCc3ccc(F)c(F)c3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KHASVTFCJKOPJL-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 440.41, ALogP 1.84, HBA 7, HBD 1, PSA 97.52, QED 0.51
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc2c(-c3cc(F)ccc3O)ccnc2c1O
InChIKey: HLISXOVPVKOKNV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP addition and measured after 1 hr by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 411.43, ALogP 3.11, HBA 6, HBD 3, PSA 94.92, QED 0.56
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)C[C@H](C)N[C@H]2C
InChIKey: LEAHJAIHLLRHKK-IUCAKERBSA-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): C#CCSc1nc2nc(C)cc(NN)n2n1
InChIKey: NZURAIMBDJTJEI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 234.29, ALogP 0.44, HBA 7, HBD 2, PSA 81.13, QED 0.35
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3ccc(F)c(C#N)c3)c(=O)c3ccccc23)cn1
InChIKey: SKTLEYPXUZXYRP-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Binding affinity to human fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS by SPR assay
Measurement: Kd = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 401.4, ALogP 3.05, HBA 6, HBD 1, PSA 92.71, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCCCCCCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: LHIZYIWPNUONPM-ZNAARMDBSA-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 822.31, ALogP 14.33, HBA 4, HBD 2, PSA 92.7, QED 0.06
Compound (SMILES): Cc1c(C(=O)N2CCN(C3CC3)CC2)nnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZNKLNWPBGRZLGW-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 368.4, ALogP -0.17, HBA 8, HBD 1, PSA 104.42, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: WZTIRVMYDPGSPI-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.34, ALogP 5.81, HBA 5, HBD 3, PSA 108.39, QED 0.33
Compound (SMILES): Cn1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)n1
InChIKey: IDPBKRGMEZTATQ-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 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 387.45, ALogP 2.41, HBA 7, HBD 2, PSA 103.65, QED 0.56
Compound (SMILES): O=C1/C(=C/c2cc(CC(F)(F)F)c(O)cc2Br)Sc2ncccc21
InChIKey: QJJDEJGZZHQNKJ-ACAGNQJTSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 416.22, ALogP 4.98, HBA 4, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc(OS(N)(=O)=O)cc1
InChIKey: KKGPFVGVXPSBLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 644.7 nM (pChEMBL 6.190000057220459)
Descriptors: MW 359.41, ALogP 1.97, HBA 5, HBD 1, PSA 102.06, QED 0.9
Compound (SMILES): CC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1
InChIKey: PKFBPTMGMIMRAN-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 6724 nM (pChEMBL 5.170000076293945)
Descriptors: MW 469.56, ALogP 3.3, HBA 7, HBD 1, PSA 107.36, QED 0.51
Compound (SMILES): O=S(=O)(c1ccccc1)N1Cc2cccc(N3CCNCC3)c2C1
InChIKey: PMKAIUNAWGFBKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 343.45, ALogP 1.8, HBA 4, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): COc1ccc(C(=O)NO)cc1OCc1noc(-c2ccccc2)n1
InChIKey: CSAUSOMVIPDWNC-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 36450 nM (pChEMBL 4.440000057220459)
Descriptors: MW 341.32, ALogP 2.44, HBA 7, HBD 2, PSA 106.71, QED 0.52
Compound (SMILES): COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1ccncc1Br
InChIKey: CBZWFRAQDXUDIN-PMERELPUSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-RHKK(Ac)LM as substrate measured after 60 mins by electrophoretic mobility shift assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 581.51, ALogP 5.75, HBA 6, HBD 1, PSA 69.04, QED 0.17
Compound (SMILES): Cc1cc(=O)c(O)cn1C1CCCCC1
InChIKey: IJRKOFSYRKTGSG-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 207.27, ALogP 2.37, HBA 3, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)C(=O)O
InChIKey: MBDKGXAMSZIDKF-ZBTAVZRMSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 369.55, ALogP 4.59, HBA 3, HBD 3, PSA 86.63, QED 0.24
Compound (SMILES): CN(Cc1ccc(N2CCCC2)cc1)C(=O)C=C1CCN(C#N)C1
InChIKey: PKDVVBWNBMWWKW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.43, ALogP 2.36, HBA 4, HBD 0, PSA 50.58, QED 0.63
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(=O)C(F)(F)F)c3cc(CO)ccc23)c1
InChIKey: UIQXHTLFLVLUFM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.4, ALogP 3.57, HBA 4, HBD 2, PSA 68.25, QED 0.65
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C[C@@H](F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIKey: CSFWIRRKNFTOOA-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 487.02, ALogP 4.67, HBA 4, HBD 2, PSA 60.6, QED 0.46
Compound (SMILES): O=C(O)c1ccc(NCc2ccc(Cl)cc2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: NLTIYFBCQDRBMS-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 471.37, ALogP 6.77, HBA 4, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): CC(C)(O)c1cnc(N)c2nc(-c3ccnc(F)c3)ccc12
InChIKey: XVUSMHCLFMFBQR-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Inhibition of human 6His-TEV-Avi-MINK1(1 to 328)-GNS expressed in baculovirus-infected sf21 cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 75 to 90 mins by ADP-Glo Reagent based method
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.32, ALogP 2.64, HBA 5, HBD 2, PSA 84.92, QED 0.71
Compound (SMILES): CC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: LLQARGPRIDNZEH-SFHVURJKSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 2.23, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)Nc4ncccc4C)CC3)s2)nc1
InChIKey: QXSBEBKLAVCCAJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 489.61, ALogP 3.6, HBA 10, HBD 2, PSA 113.75, QED 0.4
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc([C@@H]4C[C@H]5CC[C@@H](C4)N5)cc3F)sc2n1
InChIKey: MZJGXZMZNQQNAN-NNZMDNLPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 438.57, ALogP 4.3, HBA 5, HBD 3, PSA 80.04, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccccc4C(F)(F)F)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: RLYFWJDIVYZVTH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 581.66, ALogP 7.36, HBA 6, HBD 1, PSA 63.69, QED 0.24
Compound (SMILES): O=C(CCN1C[C@@H]2CC(F)(F)C[C@@H]2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: JWWQODKJOBWTAG-OKILXGFUSA-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 489.62, ALogP 4.37, HBA 7, HBD 2, PSA 70.15, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c(F)c1
InChIKey: CESOSYLQMRHUSE-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 431.47, ALogP 3.82, HBA 6, HBD 2, PSA 95.06, QED 0.5
Compound (SMILES): CC(C)(O)CC1c2ccccc2-c2cncn21
InChIKey: JNNMYZDYWKIDMJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 228.29, ALogP 2.61, HBA 3, HBD 1, PSA 38.05, QED 0.86
Compound (SMILES): C[N+](C)(C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)Cc1ccccc1[N+](=O)[O-].[Br-]
InChIKey: HCXMYISZCWFGSB-ICSBZGNSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 (unknown origin) using FRET-capable peptide substrate by FRET assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 562.45, ALogP 5.82, HBA 6, HBD 2, PSA 110.05, QED 0.12
Compound (SMILES): CCCCCCNC(=S)NCc1ccc2c(c1)OCO2
InChIKey: IKBHNADYMMDTRR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293T cells assessed as increase in Ca2+ transport incubated for 5 mins by calcium-5 fluorescence dye-based FLIPR assay
Measurement: EC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 294.42, ALogP 2.96, HBA 3, HBD 2, PSA 42.52, QED 0.6
Compound (SMILES): Cc1[nH]c2c(N3CCC(F)(F)C3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: ACEAGINWWRNVFB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.48, ALogP 5.06, HBA 5, HBD 1, PSA 66.29, QED 0.41
Compound (SMILES): Cc1cc(OCc2nc(N)nc(N3CCN(C)CC3)n2)ccc1Cl
InChIKey: CCISGKKJVBOKKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 348.84, ALogP 1.75, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): COc1ccc2[nH]c(CN)cc2c1
InChIKey: UGMMLOHVKZGOJU-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 176.22, ALogP 1.64, HBA 2, HBD 2, PSA 51.04, QED 0.73
Compound (SMILES): O=CN(O)C[C@@H](CCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1
InChIKey: PAHZBSDYCXFGLM-HXUWFJFHSA-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-E1 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 435.48, ALogP 2.85, HBA 5, HBD 3, PSA 111.88, QED 0.19
Compound (SMILES): CCN(CC)C(=O)[C@@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC[C@@H]5C)cc4CC[C@H]3[C@H]12
InChIKey: ZWNBAQYMPSHKIF-KKZGWGMXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from human recombinant H3 receptor expressed in CHOK1 cells measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 494.72, ALogP 5.46, HBA 4, HBD 0, PSA 49.85, QED 0.45
Compound (SMILES): Cc1nc2cccc(-c3cc4c(s3)C(=O)NC4)c2nc1NC(C)(C)C
InChIKey: JILYBMJSGXWKEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as reduction in phosphorylation of biotinylated-BAD peptide at Serine 112 residue preincubated for 30 mins followed by substrate addition for 1 hr by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 352.46, ALogP 4.12, HBA 5, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: JKBVOQSLUSUYPQ-HWPBTTKCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain I858R/T790M mutant (696 to 1022 residues) using EGFR L858R/T790M substrate peptide incubated for 120 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.63, ALogP 7.35, HBA 6, HBD 3, PSA 100.28, QED 0.16
Compound (SMILES): O=c1[nH]c2ccc(-n3nnc4cnc(-c5ccnn5Cc5ccc(Cl)cc5Cl)cc43)cc2[nH]1
InChIKey: WDWCVOWLRWDIJN-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 477.32, ALogP 4.2, HBA 7, HBD 2, PSA 110.07, QED 0.4
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3-c3ccccc3)sc2n1
InChIKey: YFIUELXOLASMFJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 471.63, ALogP 4.24, HBA 6, HBD 3, PSA 83.28, QED 0.39
Compound (SMILES): CCOC(=O)c1nc(Nc2cc(OC)ccc2OC)c2ccccc2n1
InChIKey: JUMBNDWBTNHIOC-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 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.38, ALogP 3.57, HBA 7, HBD 1, PSA 82.57, QED 0.68
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N/N=C2\CCc3cccc(O)c32)c1
InChIKey: UMVPNSCQNGFUCJ-HIXSDJFHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.51, ALogP 3.3, HBA 5, HBD 2, PSA 99.07, QED 0.6
Compound (SMILES): Nc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(O)cc1
InChIKey: MDKQKDVKGMJUTA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 394.43, ALogP 4.31, HBA 5, HBD 3, PSA 96.41, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1)N1CCN(c2cncnc2-c2ccccc2)CC1
InChIKey: XDFGTBKVZFIKBE-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Binding affinity to full length human CYP46A1 expressed in Escherichia coli DH5alpha as cholesterol-24 hydroxylation using cholesterol as substrate incubated for 30 mins in presence of NADPH cytochrome P450 oxidoreductase by gas chromatography-mass spectrometry
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 373.46, ALogP 3.18, HBA 4, HBD 1, PSA 61.36, QED 0.76
Compound (SMILES): CCc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1CN
InChIKey: XEKHNHNHDNWKRZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 291.4, ALogP 3.81, HBA 3, HBD 2, PSA 64.93, QED 0.77
Compound (SMILES): Cc1cccc(C)c1Cn1cc(CCC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccn4)s3)nn2)nn1
InChIKey: TZUFWIIGEHKQGE-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of N-[2-[(3',6'-dihydroxy-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-N'-[6-[4-[5-[[2-(2-pyridyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]pentanediamide binding to human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS by fluorescence polarization binding assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 610.75, ALogP 4.3, HBA 11, HBD 2, PSA 153.36, QED 0.18
Compound (SMILES): OCc1ccc(-c2cccnc2)cc1
InChIKey: ZHIJCVCCKVZBHE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 185.23, ALogP 2.24, HBA 2, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1CCCC2
InChIKey: RITIYIUBVRXVBU-JFFVOTQRSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 435.5, ALogP 4.34, HBA 5, HBD 3, PSA 103.79, QED 0.56
Compound (SMILES): C[C@](O)(CN1CCc2ccc(F)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: BQJWQHYCIAFEIE-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 373.81, ALogP 3.1, HBA 4, HBD 2, PSA 76.36, QED 0.86
Compound (SMILES): Nc1n[nH]c2ccc(NC(=O)c3cccc(Cl)c3)cc12
InChIKey: LDQKQYQUOADFMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 286.72, ALogP 3.05, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): CCn1c2ccc(-c3nc4c(C)c(C(=O)O)ccc4n3CCOC)cc2c2cccc(Cl)c21
InChIKey: BXQVRCKNIKOYII-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Test for Antagonism: 4 μl of a cAMP-d2/cell suspension (625000 cells/ml) were added to a test plate containing the substance solutions already initially introduced (0.05 μl; 100% DMSO, concentration range from 0.8 nM-16.5 μM). After a 20-minute preincubation at room temperature (RT), 2 μl of a 3xPGD2 solution (6 nM, in PBS-IBMX) were added and incubated in the presence of the agonist for a further 30 min at RT (volume: ¿6 μl). Subsequently, the reaction was stopped by addition of 2 μl of lysis buffer and incubated for a further 20 min at RT before the actual measurement (volume: ¿8 μl).
Measurement: IC50 = 5.19 nM (pChEMBL 8.289999961853027)
Descriptors: MW 461.95, ALogP 6.14, HBA 5, HBD 1, PSA 69.28, QED 0.33
Compound (SMILES): CS(=O)(=O)Oc1ccc(-c2cncn2C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1
InChIKey: YSKICBTUXWUMPM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 527.95, ALogP 5.04, HBA 6, HBD 0, PSA 81.5, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KAOPBGRGGZHMRK-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 501.96, ALogP 1.32, HBA 8, HBD 1, PSA 125.67, QED 0.45
Compound (SMILES): CC(C)Nc1cc(-c2ccccc2)nc2c(-c3ccccc3)cnn12
InChIKey: BZNABCBPHUXTQI-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 328.42, ALogP 4.88, HBA 4, HBD 1, PSA 42.22, QED 0.58
Compound (SMILES): CC(=O)NCCN(Cc1ccccc1)C(=O)c1n[nH]c2c1COc1ccc(Br)cc1-2
InChIKey: YQWZYIYSRLNVFH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD (193 to 472 residues) using biotinylated SRC-1 peptide as substrate incubated for 1 hrs by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.34, ALogP 3.51, HBA 4, HBD 2, PSA 87.32, QED 0.58
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN([C@@H]2CC[C@H]3CCCc4cccc2c43)CC1
InChIKey: SZKWDIATUVLAAW-NTKDMRAZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin/orphanin FQ from recombinant human nociceptin opioid receptor expressed in CHO cell membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 386.54, ALogP 5, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): COCCNC(=O)c1ccc(-c2cc(C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)s1
InChIKey: JADOAHHJZWCBPF-RBUKOAKNSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.62, ALogP 4.34, HBA 6, HBD 1, PSA 80.23, QED 0.45
Compound (SMILES): c1ccc2cc(-c3noc([C@@H]4CCCCN4)n3)ccc2c1
InChIKey: XXSHTIAOVCJMCE-HNNXBMFYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 279.34, ALogP 3.7, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): N#Cc1cc(Cl)ccc1/C(=C(\c1ccc(/C=C/C(=O)O)cc1)c1ccc2scnc2c1)C1CCC1
InChIKey: NYWIZMDQOQONOS-APVGTODLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 497.02, ALogP 7.68, HBA 4, HBD 1, PSA 73.98, QED 0.22
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccccc3)C2)CC1
InChIKey: YFUAPIFVWFDXKT-XFAGBWLFSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 609.56, ALogP 5.77, HBA 4, HBD 1, PSA 91.75, QED 0.42
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: HHFWNIRNPMHPOZ-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 = 162.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 685.91, ALogP 2.53, HBA 8, HBD 4, PSA 158.47, QED 0.14
Compound (SMILES): Cc1c2ccccc2c(C)n1-c1ccccc1C(=O)O
InChIKey: IEWMJXLPKCWKOZ-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 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 265.31, ALogP 3.95, HBA 2, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): O=c1[nH]c(CN2CCCCC2)c(I)c(=O)[nH]1
InChIKey: MRYRITLXISAESU-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.15, ALogP 0.65, HBA 3, HBD 2, PSA 68.96, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: HGKPDTCRYXQJSS-ZXXUFNDKSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 3989.54
Compound (SMILES): COc1ccc(CC2CCN(C(=O)c3ccc(NC(=O)c4sc5ccccc5c4Cl)c(C(=O)O)c3)CC2)cc1
InChIKey: BXLNSUSVNUQBHN-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 563.08, ALogP 6.61, HBA 5, HBD 2, PSA 95.94, QED 0.26
Compound (SMILES): COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CCC[C@@H](N)C3)c2C)cn1
InChIKey: RTYJVHXTXJLFJY-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 434.48, ALogP 2.83, HBA 7, HBD 1, PSA 110.06, QED 0.68
Compound (SMILES): N#C/C(=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1)c1nccs1
InChIKey: TZGSPKGCXVVCJQ-YFHOEESVSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 304.29, ALogP 1.81, HBA 8, HBD 3, PSA 146.3, QED 0.34
Compound (SMILES): O=C(O)C1(COc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)COC1
InChIKey: RFDLYPKRPJDMDM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 436.86, ALogP 3.82, HBA 6, HBD 2, PSA 110.22, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2ccc3ccn(CC(=O)O)c3c2)S(=O)(=O)c2cccnc2)cc1.O=C(O)C(F)(F)F
InChIKey: SKGINFCXLCGSIF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.61, ALogP 4.81, HBA 5, HBD 1, PSA 92.5, QED 0.38
Compound (SMILES): c1ccc(-c2cnc[nH]2)c(OCCC2CCCC2)c1
InChIKey: YTFSRGWPMPZGHA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 256.35, ALogP 4.04, HBA 2, HBD 1, PSA 37.91, QED 0.88
Compound (SMILES): C#CCOc1ccc2c(ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)cn32)c1
InChIKey: WBALXPIVDYTYKD-NRFANRHFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as induction of channel current at -90 mV holding potential by two-electrode voltage clamp method
Measurement: EC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 373.46, ALogP 2.93, HBA 4, HBD 1, PSA 45.98, QED 0.72
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC(C)C)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: MYBQTYSQFDGLAZ-NBUQDPKPSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum N-terminal His-tagged falcipain-3 (33 residues) expressed in Escherichia coli M15 pREP4 using Z-Leu-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 730.95, ALogP 4.37, HBA 7, HBD 4, PSA 152.94, QED 0.2
Compound (SMILES): CCOC(=O)c1sc2nc3ccc(OC)cc3cc2c1N
InChIKey: UOXTWRFFWANDNP-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.36, ALogP 3.22, HBA 6, HBD 1, PSA 74.44, QED 0.75
Compound (SMILES): COc1ccc(CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)cc1OC
InChIKey: MSCJYUQDXILIHI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 0.51, HBA 9, HBD 0, PSA 83.52, QED 0.62
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(N4CCOCC4)cc3)sc2c1
InChIKey: BDLBOSKLAVMJJO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus expression system assessed as reduction in ADP formation using LRRKtide as substrate measured after 1 hr in presence of ATP by Adapta assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 369.45, ALogP 3.39, HBA 6, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): C[C@](O)(CN1CCc2c(F)cccc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: BOONXORHRXYEMO-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 373.81, ALogP 3.1, HBA 4, HBD 2, PSA 76.36, QED 0.86