lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1cc(-c2cc3ccccc3o2)nc2ccccc12
InChIKey: JNULQPRWYHVXHT-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Binding affinity to N-terminal his-tagged human SIRT6 expressed in Escherichia coli M15 [pREP4] by SPR assay
Measurement: Kd = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 454.53, ALogP 7.17, HBA 3, HBD 1, PSA 55.13, QED 0.3
Compound (SMILES): c1cc2c3c(c1)C1(CCC1)CN3CCNC2
InChIKey: FXNYNESBWXXXTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at 5HT2A receptor (unknown origin)
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 214.31, ALogP 2.03, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1
InChIKey: CDSKRHGFXHZEQL-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by GLP based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.56, ALogP 3.94, HBA 5, HBD 2, PSA 118.71, QED 0.35
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3C[C@H]4CC[C@@H]3C4)c12
InChIKey: QDBDQCPCCISOSM-AEJSXWLSSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human STAT6-bla-RA1 cells assessed as reduction in IL4-induced STAT6-signalling pre-incubated for 1 hrs before human recombinant IL4 addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 243.31, ALogP 2.46, HBA 2, HBD 2, PSA 61.54, QED 0.81
Compound (SMILES): O=C(/C=C/c1nc2ccccc2[nH]1)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O
InChIKey: ICUUOERWYGBKHB-OUKQBFOZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 470.33, ALogP 5.73, HBA 3, HBD 2, PSA 78.61, QED 0.26
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(F)cc5F)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KZQJKMAPRMFNGT-RJKGWOMYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cell membranes assessed as reduction in SNC80-induced [35S]GTPgammaS binding preincubated for 5 mins followed by SNC80 addition and measured after 1 hr
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 606.71, ALogP 7.09, HBA 5, HBD 1, PSA 54.82, QED 0.22
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F)CO[C@@H](CF)C[C@H]2CC1(F)F
InChIKey: YTDOAMKMBQFAAC-SCLGINMFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.41, ALogP 3.14, HBA 7, HBD 2, PSA 111.72, QED 0.61
Compound (SMILES): CN(C)c1cc(O)c(C(=O)O)cc1C#Cc1ccc(NC(=O)C(=O)O)cc1
InChIKey: MRLCNUQXWFAUNN-UHFFFAOYSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl phosphate (pNPP) assay system in a Cary 100 UV-Vis spectrophotometer by monitoring the increase in absorbance of product formed, p-nitrophenol (pNP) at 405 nm. The reaction was started by the addition of mPTPB into a final volume of 200 μL master mix containing pH 7.0 3,3-Dimethyl glutarate buffer (50.0 mM, 1 mM EDTA, 0.15M NaCl), 3.0 mM pNPP. IC50 values for each compound were determined by varying the concentration of the inhibitor at fixed concentrations of the enzyme and by fitting the dose-response data into the four-parameter logistic curve (eq 1) model of GraphPad prism 7.02, as follows. A I /A 0 =IC 50/(IC 50+[I]).The inhibition assay for these PTPs were performed under the same conditions as mPTPB except using a different pNPP concentration corresponding to the Km of the FTP studied.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 368.35, ALogP 1.58, HBA 5, HBD 4, PSA 127.17, QED 0.48
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](N)CC3)c12
InChIKey: QWRZJECYUOVWGI-KYZUINATSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human STAT6-bla-RA1 cells assessed as reduction in IL4-induced STAT6-signalling pre-incubated for 1 hrs before human recombinant IL4 addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 246.31, ALogP 1.54, HBA 3, HBD 3, PSA 87.56, QED 0.71
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(C3CCCCC3)c12
InChIKey: JYQPIKLUCRVQRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human STAT6-bla-RA1 cells assessed as reduction in IL4-induced STAT6-signalling pre-incubated for 1 hrs before human recombinant IL4 addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 231.3, ALogP 2.61, HBA 2, HBD 2, PSA 61.54, QED 0.79
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CN(Cc4cn([C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5CO)nn4)c4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XKPQGMYSCDURHS-BQXGFVACSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA5A pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 782.8, ALogP -1.92, HBA 19, HBD 5, PSA 293.46, QED 0.09
Compound (SMILES): CNc1nccc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)c1F
InChIKey: MXSPHGKHZVCALT-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00459
Assay: TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeric recombinant proteins. All assay reagents and buffers for the TR-FRET assay were purchased from Millipore. PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2× Km ATP (75-500 μM), 2 μM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, and 1% (v/v) DMSO at the following concentrations for each isoform: PI3Kα, PI3Kβ, and PI3Kδ between 25 and 50 pM, and PI3Kγ at 2 nM. The compounds were added to the assay solution and incubated for 30 minutes at 25° C. The reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIPS, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 μs delay and 500 μs read window).
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 486.46, ALogP 5.19, HBA 7, HBD 2, PSA 97.2, QED 0.36
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: ZTEPHOYXWWHRDM-ZIIYYELXSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7b receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 477.57, ALogP 4.42, HBA 4, HBD 0, PSA 43.86, QED 0.41
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(C[Se]c4ccc(NC(=S)Nc5ccc(S(N)(=O)=O)cc5)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: NSQRIPKJLSPJRG-YTFSRNRJSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA5A pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 6258.9 nM (pChEMBL 5.199999809265137)
Descriptors: MW 691.65
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C(C)C)c3c2)CC1
InChIKey: UKYUETHIPBXYBQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human whole blood cells assessed as inhibition of gardiquimod induced IL-6 production by ELISA
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 435.61, ALogP 5.37, HBA 4, HBD 2, PSA 49.52, QED 0.5
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](CC(=O)N4CCC(C)(C)CC4)CC3)c12
InChIKey: ZPDYGMNVYLLBBB-WKILWMFISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human STAT5-irf1-bla TF1 cells assessed as reduction in EPO-induced STAT5-signalling pre-incubated for 1 hrs before EPO addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 384.52, ALogP 3.87, HBA 3, HBD 2, PSA 81.85, QED 0.84
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccc(F)c(Cl)c1)OCC1CCNCC1
InChIKey: GUWDPEQJYFKDCE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in HEK293 assessed as inhibition of carbachol-induced IP1 accumulation preincubated for 30 mins followed by carbachol addition and measured after 90 mins by TR-HTRF assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 380.82, ALogP 4.83, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): N[C@@H](CCCCCC(=O)c1cocn1)c1ncc(-c2ccccc2F)[nH]1
InChIKey: UTQMWCHHCIKOKP-HNNXBMFYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Escherichia coli using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.4, ALogP 4.04, HBA 5, HBD 2, PSA 97.8, QED 0.45
Compound (SMILES): COC(=O)c1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1O
InChIKey: FDRGEQQVYZZVAM-UHFFFAOYSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl phosphate (pNPP) assay system in a Cary 100 UV-Vis spectrophotometer by monitoring the increase in absorbance of product formed, p-nitrophenol (pNP) at 405 nm. The reaction was started by the addition of mPTPB into a final volume of 200 μL master mix containing pH 7.0 3,3-Dimethyl glutarate buffer (50.0 mM, 1 mM EDTA, 0.15M NaCl), 3.0 mM pNPP. IC50 values for each compound were determined by varying the concentration of the inhibitor at fixed concentrations of the enzyme and by fitting the dose-response data into the four-parameter logistic curve (eq 1) model of GraphPad prism 7.02, as follows. A I /A 0 =IC 50/(IC 50+[I]).The inhibition assay for these PTPs were performed under the same conditions as mPTPB except using a different pNPP concentration corresponding to the Km of the FTP studied.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 339.3, ALogP 1.6, HBA 5, HBD 3, PSA 112.93, QED 0.44
Compound (SMILES): Cc1cc(Br)c(NC2=NCCN2)c2ccccc12
InChIKey: UYAOIRISFNRFCT-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of adrenergic receptor alpha2c (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 304.19, ALogP 3.28, HBA 3, HBD 2, PSA 36.42, QED 0.85
Compound (SMILES): COc1cc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)ccn1
InChIKey: ZYIJXATXWSCOLH-GBYFWFCKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cell membranes assessed as reduction in SNC80-induced [35S]GTPgammaS binding preincubated for 5 mins followed by SNC80 addition and measured after 1 hr
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 601.75, ALogP 6.21, HBA 7, HBD 1, PSA 76.94, QED 0.23
Compound (SMILES): O=C(O)C(=O)Nc1cnc2ccccc2c1
InChIKey: BMNNICGLMNPALJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl phosphate (pNPP) assay system in a Cary 100 UV-Vis spectrophotometer by monitoring the increase in absorbance of product formed, p-nitrophenol (pNP) at 405 nm. The reaction was started by the addition of mPTPB into a final volume of 200 μL master mix containing pH 7.0 3,3-Dimethyl glutarate buffer (50.0 mM, 1 mM EDTA, 0.15M NaCl), 3.0 mM pNPP. IC50 values for each compound were determined by varying the concentration of the inhibitor at fixed concentrations of the enzyme and by fitting the dose-response data into the four-parameter logistic curve (eq 1) model of GraphPad prism 7.02, as follows. A I /A 0 =IC 50/(IC 50+[I]).The inhibition assay for these PTPs were performed under the same conditions as mPTPB except using a different pNPP concentration corresponding to the Km of the FTP studied.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 216.2, ALogP 1.26, HBA 3, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: WTZPQXWWWHBXMA-VWNXMTODSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 2024 nM (pChEMBL 5.690000057220459)
Descriptors: MW 503.65, ALogP 4.67, HBA 6, HBD 2, PSA 100.21, QED 0.35
Compound (SMILES): O=C1O/C(=C(/C(=O)O)c2ccc(O)c(O)c2)C(O)=C1c1ccc(O)c(O)c1
InChIKey: MRRYHTCWZKZVIH-JQIJEIRASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant full-length N-temrinal GST-tagged human PKC beta1 expressed in baculovirus infected Sf9 cells using TMB as substrate incubated for 4.5 hrs by colorimetric analysis
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 372.29, ALogP 1.83, HBA 8, HBD 6, PSA 164.75, QED 0.27
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc(C(=N)N)cc3)c2O)cc1
InChIKey: FQSMNGLHSXWGEE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.37, ALogP 3.19, HBA 5, HBD 4, PSA 107.91, QED 0.44
Compound (SMILES): CN(C)c1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCC2)cc1
InChIKey: ZLZBJQSJXZRREI-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 pre-incubated for 15 mins before Ac-Leu-Gly-Lys(trifluroAc)-AMC substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.45, ALogP 3.32, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: JHJCKCYGIJXIQG-GVDBMIGSSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA5A pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 477.5, ALogP -0.78, HBA 11, HBD 4, PSA 187.22, QED 0.34
Compound (SMILES): COc1cccc(C(=O)O)c1OCC(O)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc(C(C)C)c1
InChIKey: BQMFNLPWJNBKOC-WTQRLHSKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using fluorescent peptide as substrate by florescence assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 463.53, ALogP 4.69, HBA 6, HBD 3, PSA 111.24, QED 0.44
Compound (SMILES): CC(O)CN1[C@H](C)CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C
InChIKey: GVCYHQGCEQPNRF-DFNIBXOVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from DAT (unknown origin) transiently expressed in COS7 cells incubated for > 90 mins by beta scintillation counting method
Measurement: Ki = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 434.6, ALogP 4.56, HBA 4, HBD 1, PSA 26.71, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: YAPSGWICYFOODP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 418.43, ALogP 0.84, HBA 6, HBD 1, PSA 143.92, QED 0.58
Compound (SMILES): Cc1cc(=O)oc2ccc(N3C(=O)C4=C(SC[C@@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)C(=O)NCC(=O)N[C@@H](Cc5ccccc5)C(=O)NNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)CS4)C3=O)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IZNGBBMEBCZHBX-FTMHIQFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine human MOR expressed in CHO cell membranes after 1 hr by micro beta2 scintillation counting method
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1224.34
Compound (SMILES): COc1c2cccc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N2.O=C(O)C(F)(F)F
InChIKey: LELJACWZFWEUNI-NFQNBQCWSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of latency-associated peptide/TGF-beta binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta8 (Glu43 to Arg684 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 6875 nM (pChEMBL 5.159999847412109)
Descriptors: MW 624.66, ALogP -1.19, HBA 8, HBD 9, PSA 253.93, QED 0.09
Compound (SMILES): CC(=O)Nc1c(F)cc(C(=O)N[C@H]2CC[C@H](O)CC2)cc1O[C@@H](C)c1ccccc1
InChIKey: FRBRZGLUFOZRGD-JVPBZIDWSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: TR-FRET assay (BRD2 BD2)
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 414.48, ALogP 3.96, HBA 4, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCc3cc(C(=O)NCCNC(=O)CCc4cn(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)cn4)cc(C(=O)NCCNC(=O)CCc4cn(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)cn4)c3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XIZWLELAVBPDNB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1969.46
Compound (SMILES): CC1(C)CN2CCNCc3ccc(Br)c1c32
InChIKey: BOWKYNAGSRTBAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at 5HT2A receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.2, ALogP 2.65, HBA 2, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): COCCOc1cccc(C(=O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: XJEBSHOFIMSIIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 415.51, ALogP 4, HBA 5, HBD 0, PSA 48, QED 0.43
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4nccs4)c(OC4CCN(C)CC4)nc23)cc1OC
InChIKey: OPRQSQDMYPVYOV-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NPM/ALK (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 466.57, ALogP 3.59, HBA 10, HBD 1, PSA 100.03, QED 0.46
Compound (SMILES): CC(C)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc([C@H](O)Cn2ccc3cccc(C(=O)O)c32)c1
InChIKey: GOERAAJVARXHDP-JWQCQUIFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using fluorescent peptide as substrate by florescence assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 456.54, ALogP 5.26, HBA 5, HBD 3, PSA 97.71, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: DWHVELUHKZEMNM-CSSHXORXSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to CBX7 (unknown origin) assessed as dissociation constant by fluorescence polarization analysis
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1214.43
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3c(C(F)(F)F)cccc3s2)cc(OC)c1OC
InChIKey: OZAGNFAFPKLYFB-NNZMDNLPSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 549.62, ALogP 5.66, HBA 7, HBD 1, PSA 72.92, QED 0.41
Compound (SMILES): Cc1cc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)ccn1
InChIKey: GPBJZHQBTXHZRQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 453.46, ALogP 5.32, HBA 6, HBD 1, PSA 85.17, QED 0.39
Compound (SMILES): C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(CCO)C4)C3)nc21
InChIKey: PNCGVFJZWKHMCL-CVEARBPZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate incubated for 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 500.43, ALogP 3.75, HBA 8, HBD 1, PSA 94.1, QED 0.55
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCCC2)c(C(F)F)c1F)C(F)(F)F
InChIKey: ILHSEFVQHFQLRM-KRWDZBQOSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to RORbeta (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 4484 nM (pChEMBL 5.349999904632568)
Descriptors: MW 668.68, ALogP 6.94, HBA 8, HBD 2, PSA 135.28, QED 0.2
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)CCC(F)(F)C(N)=N1
InChIKey: HMMWZIDNPYYZHM-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.36, ALogP 3.18, HBA 6, HBD 2, PSA 102.49, QED 0.74
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(CCO)c4)ncc3F)C[C@]12NC(=O)[C@H]1C[C@@H]1C#N
InChIKey: LFICXKJWMGNAQX-ZQQUVUGCSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha-induced STAT phosphorylation by flow cytometry
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 426.46, ALogP 0.65, HBA 9, HBD 3, PSA 131.99, QED 0.59
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIKey: WZQLVEPIBAOOGF-RMMWZPCPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BET mutant TR-FRET assay (BRD4 BD1)
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.45, ALogP 2.28, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): Cc1cc(C)c(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: SMQVBAGSZVHCJP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.49, ALogP 4.93, HBA 5, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(N(CC2CC2)C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: GNYGTGKQCARLNG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Binding affinity to His-tagged recombinant human HDAC8 by SPR assay
Measurement: Kd = 9.81 nM (pChEMBL 8.010000228881836)
Descriptors: MW 378.35, ALogP 3.88, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: HGMFNQHREUMSGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7b receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 470.64, ALogP 5.79, HBA 5, HBD 0, PSA 39.68, QED 0.31
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@@H]2[C@@H]3COC[C@@H]32)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIKey: WZQLVEPIBAOOGF-UJMXGEILSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by SPR assay
Measurement: Kd > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 410.45, ALogP 2.28, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): Cc1cccc(N(C)c2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: XOBINHQHMGZFDI-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.37, ALogP 3.26, HBA 6, HBD 0, PSA 59.21, QED 0.58
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCN(C)CC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: KBQYYXDCPRZITN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of wild-type EZH1 (unknown origin) by AlphaLisa assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 625.86, ALogP 5.22, HBA 6, HBD 2, PSA 80.91, QED 0.34
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: NLIBKESLXRYMGS-VPUSJEBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 545.73, ALogP 5.84, HBA 6, HBD 2, PSA 100.21, QED 0.26
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F)COCC[C@H]2CC1(F)F
InChIKey: HPFYCMCPLABMMZ-WLRWDXFRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.4, ALogP 2.8, HBA 7, HBD 2, PSA 111.72, QED 0.67
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2Br)cc1
InChIKey: LUVQLVJTOZVLDB-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB I203A mutant expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 412.16, ALogP 3.89, HBA 2, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1CC12CCCN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: KSFZZBKQLOPCMF-WHOSBYHWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 9186 nM (pChEMBL 5.039999961853027)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3
Compound (SMILES): COc1ccccc1CC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIKey: CDZQINDPHHFTHS-FMNCTDSISA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human recombinant S1P5 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding measured after 45 mins by liquid scintillation counting assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 459.52, ALogP 4.51, HBA 4, HBD 3, PSA 102.01, QED 0.5
Compound (SMILES): CNC(=O)c1ccc(=O)n(Cc2cc(Br)ccc2F)c1
InChIKey: GWUMCWHPIGGSQS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to 6His-Thr-BRD3 (1 to 435 residues) BD2 domain Y348A or Y73A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.16, ALogP 2.16, HBA 3, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: ALIJNJWQOZKBPP-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB I203A mutant expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 333.27, ALogP 3.13, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccccc2)CO1.[I-]
InChIKey: GVMIRORNTIIECQ-DFQHDRSWSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M5 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 236.34, ALogP 1.85, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCC[C@@H]1c1ccnn1C
InChIKey: ZVPSWCAUXFLKFN-PBHICJAKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.49, ALogP 3.17, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: IUJTVDNJFPZYBL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO-K1 cells co-expressing GNA14 assessed as inhibition of Val5-Angiotensin-II induced IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 387.48, ALogP 5.78, HBA 2, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): Nc1nc(N2CCC(N3Cc4cc(Cl)cc(Cl)c4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: WPZQNFSRLMGQET-IBGZPJMESA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Human CHIT1 Activity Assay: An enzymatic assay with recombinant human CHIT1 was used in order to establish inhibitory activity of the compounds (Boot et al., 2001, JBC: 276). The assay was run in the 96-well plate format, each reaction in the total volume of 100 μL. 4-methylumbelliferyl β-D-N,N′,N″-triacetylchitotriose was used as a substrate for the enzyme. Upon hydrolysis by CHIT1, the substrate releases 4-methylumbelliferyl (4MU) that, when ionized in basic pH, emits fluorescence at 460 nm.Briefly, 40 μL of a substrate was added to each well, followed by 10 μL of compound dilution and 50 μL of CHIT1 recombinant enzyme solution. The reaction was carried out in citrate buffer, pH 5.2, in the dark, at 37° C. for 60 minutes with shaking. After that time the reaction was stopped by adding 195 μL of Stop Solution (pH 10.5) to each well. The fluorescence of the reaction product was measured in Perkin Elmer Envision fluorescent plate reader at an excitation wavelength of 355 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 507.85, ALogP 4.82, HBA 6, HBD 2, PSA 83.3, QED 0.53
Compound (SMILES): N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COCC(=O)NCc1cccc(n1)Nc1cc2ccn1
InChIKey: ZOBZVCDRKRZKKJ-OYHNWAKOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.46, ALogP 1.75, HBA 7, HBD 2, PSA 120.24, QED 0.72
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)c4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: PBCMEMSCRABQIC-GVDBMIGSSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA5A pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 1469.3 nM (pChEMBL 5.829999923706055)
Descriptors: MW 505.51, ALogP -1.46, HBA 11, HBD 4, PSA 204.29, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ZBSYUHARQMDFNT-LBBUGJAGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]propionyl-pNPY from human Y2 receptor expressed in CHO cells measured after 2 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1025.18
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIKey: PBXCPFNNNZUANE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 = 14.75 nM (pChEMBL 7.829999923706055)
Descriptors: MW 392.89, ALogP 4.98, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): Cc1cc(C(=O)CCCCC[C@H](NC(=O)C2CN(C)C2)c2ncc(-c3ccccc3F)[nH]2)no1
InChIKey: NWSMVLJLEXXRHR-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Escherichia coli using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.55, ALogP 4.06, HBA 6, HBD 2, PSA 104.12, QED 0.33
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: DEUXKIKRZGQXBZ-JIMLSGQQSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M5 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.53, ALogP 4.79, HBA 2, HBD 0, PSA 18.46, QED 0.59
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CCC2(CC1)CN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: HHIRKUWNXWZRBC-MHZLTWQESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 1947 nM (pChEMBL 5.710000038146973)
Descriptors: MW 545.73, ALogP 5.84, HBA 6, HBD 2, PSA 100.21, QED 0.28
Compound (SMILES): CC(C)(C)c1cccc(C(=O)N(CC2CC2)c2ccc(C(=O)NO)cc2)c1
InChIKey: HALZKCFDBAZJKF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Binding affinity to His-tagged recombinant human HDAC8 by SPR assay
Measurement: Kd = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 366.46, ALogP 4.16, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): Cc1ccc2[nH]c(/C=C/C(=O)c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)nc2c1
InChIKey: ASHKPIIAMIIBLC-VAWYXSNFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 439.9, ALogP 5.93, HBA 3, HBD 2, PSA 78.61, QED 0.27
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-XSDIEEQYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 assessed as induction of beta-arrestin2 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2)cc2cnc(N3CCN(C(C)C)CC3)nc12
InChIKey: LZUPDJNPISWJJF-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human PBMC assessed as inhibition of ODN2216-induced IFNalpha production preincubated for 30 mins followed by ODN2216 addition and measured after 20 hrs by alphaLISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.49, ALogP 2.83, HBA 6, HBD 0, PSA 54.26, QED 0.7
Compound (SMILES): N[C@@H](CCCCCC(=O)c1ccon1)c1cc(-c2ccccc2F)on1
InChIKey: DJJICDKYOCVBNI-HNNXBMFYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Escherichia coli using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 357.39, ALogP 4.3, HBA 6, HBD 1, PSA 95.15, QED 0.45
Compound (SMILES): O=C(C1CC1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: MCTKZVHBDQBBTE-OWOJBTEDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 446.98, ALogP 4.81, HBA 4, HBD 0, PSA 41.37, QED 0.51
Compound (SMILES): CCC(O)CCCCCCCCC(=O)O
InChIKey: GBMPJGRZJKHERD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human GPR84 expressed in CHO cell membranes assessed as induction of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(OC)cc2)ccc1O
InChIKey: WQZNZYBRNSULEQ-SJCQXOIGSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 453.67, ALogP 8.73, HBA 4, HBD 2, PSA 62.05, QED 0.11
Compound (SMILES): COc1cc2c(=O)n(CCCN(C)C)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: NWCQHSKXXCBBMX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 427.45 nM (pChEMBL 6.369999885559082)
Descriptors: MW 380.45, ALogP 3, HBA 6, HBD 1, PSA 72.38, QED 0.52
Compound (SMILES): CNC(=S)NCC1(C)CCc2ccc3ccc(OC)cc3c21
InChIKey: KVGRMJYOMLPHCE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 314.45, ALogP 3.15, HBA 2, HBD 2, PSA 33.29, QED 0.85
Compound (SMILES): Cc1ccc(-c2cn(CC(=O)N[C@H]3[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]3O)nn2)cc1
InChIKey: QOHRGQBEYZJJMK-RMIBSVFLSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 448.43, ALogP -1.82, HBA 10, HBD 6, PSA 187.26, QED 0.27
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(N)nc3c(F)cccc32)n1
InChIKey: NUCHQQXHJFFAGP-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.51, ALogP 1.8, HBA 9, HBD 1, PSA 116.23, QED 0.64
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)/C=C/Cl)C1
InChIKey: FMGBEKGXYQMEFL-OUKQBFOZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 474.95, ALogP 4.78, HBA 7, HBD 1, PSA 99.16, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1
InChIKey: BJPLOQHFOHIRRH-LFVJCYFKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 321.8 nM (pChEMBL 6.489999771118164)
Descriptors: MW 453.52, ALogP 2.34, HBA 7, HBD 2, PSA 121.24, QED 0.44
Compound (SMILES): Cc1cc(=O)c(O)c(Cc2ccccc2)o1
InChIKey: WHMFIBVHCINQSQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged recombinant human IDH1 R132H mutant expressed in Escherichia coli Rosetta (DE3) preincubated for 30 mins followed by NADPH/alpha-KG addition and measured after 1 hr
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 216.24, ALogP 2.24, HBA 3, HBD 1, PSA 50.44, QED 0.84
Compound (SMILES): COc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2cc1O
InChIKey: POVOVTPBLTXOPE-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.41, ALogP 2.4, HBA 7, HBD 1, PSA 88.02, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NN=C2C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: IOGVSTUWIYEBFB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 488.1 nM (pChEMBL 6.309999942779541)
Descriptors: MW 423.25, ALogP 1.18, HBA 5, HBD 3, PSA 130.72, QED 0.64
Compound (SMILES): CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH]5)c4)CC3)CCC2)CC1
InChIKey: IKTPSOBWZZCXTI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 in human HeLa cells harboring UbG76V-GFP assessed as accumulation of UbG76V after 6 hrs by microscopic analysis
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 475.66, ALogP 4.7, HBA 4, HBD 2, PSA 37.54, QED 0.54
Compound (SMILES): O/N=C(\c1ccccc1)c1cc(-c2ccc(O)c(F)c2)ccc1O
InChIKey: IJFBUTIZQCCMPT-XUTLUUPISA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 323.32, ALogP 4.13, HBA 4, HBD 3, PSA 73.05, QED 0.39
Compound (SMILES): CC(C)(C)CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: QBUXCZBAFJSAMD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 6.4, HBA 4, HBD 0, PSA 40.85, QED 0.32
Compound (SMILES): O=C(NO)c1ccc(Cn2[se]c3ccc(O)cc3c2=O)cc1
InChIKey: VTGFZXDZORNMLD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic HDAC substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 363.23
Compound (SMILES): CCCCNc1nc2ccccc2n2cnnc12
InChIKey: PLUWRGMUUJOFOE-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 using supercoiled pHOT1 DNA as substrate after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 241.3, ALogP 2.49, HBA 5, HBD 1, PSA 55.11, QED 0.71
Compound (SMILES): N#Cc1ccc(Nc2nccc(/C(=N\N)c3ccccc3Br)n2)cc1
InChIKey: GXAQEQZIGVBOPQ-UQQQWYQISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant
Measurement: EC50 > 9200 nM (pChEMBL 5.035999774932861)
Descriptors: MW 393.25, ALogP 3.57, HBA 6, HBD 2, PSA 99.98, QED 0.4
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ncnc2c1cnn2CCN1CCCCC1
InChIKey: LLFYPLDZGVPDPT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 379.39, ALogP 2.73, HBA 7, HBD 0, PSA 64.66, QED 0.7
Compound (SMILES): O=C1CSC(N2N=C(c3ccncc3)CC2c2ccc(Br)cc2)=N1
InChIKey: JWLCIIIANMLPEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of 6x-His-tagged human EGFR cytoplasmic domain (645 to 1186 amino acids) assessed as reduction in autophosphorylation pre-incubated for 10 mins and measured after 1 hr by DELFIA/time-resolved fluorometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 401.29, ALogP 3.62, HBA 5, HBD 0, PSA 57.92, QED 0.77
Compound (SMILES): Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIKey: UXIVWMINNPGARX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 462.77, ALogP 6.57, HBA 3, HBD 1, PSA 59.42, QED 0.48