lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(OC)c1-n1c(CCC(C)C)nc(=O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3)cc2)c1O
InChIKey: HNLBOTFIVNJQEA-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 553.61, ALogP 4.58, HBA 9, HBD 1, PSA 120.61, QED 0.3
Compound (SMILES): O=C(O)[C@H]1NCC[C@@]1(CO)CCCB(O)O
InChIKey: AGBAZNRPPPIHMD-VXNVDRBHSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 231.06
Compound (SMILES): N#CC1=C(C#N)c2ccc(Sc3ccccc3)c3cccc(c23)C1=O
InChIKey: MRESQISEHWJSRZ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human Bcl-2 (2 to 206) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 338.39, ALogP 4.99, HBA 4, HBD 0, PSA 64.65, QED 0.66
Compound (SMILES): CSc1ccc(CNC(=O)c2ccc3nncn3c2)cc1
InChIKey: QCHDHUWMPWGETQ-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 298.37, ALogP 2.38, HBA 5, HBD 1, PSA 59.29, QED 0.75
Compound (SMILES): COc1ccc(N2/C(=N/c3ccccc3)CC2c2ccccc2)cc1
InChIKey: GDDAGDFGUCWONA-GHVJWSGMSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 328.42, ALogP 5.38, HBA 2, HBD 0, PSA 24.83, QED 0.64
Compound (SMILES): Nc1cc(Cc2ccn(-c3cccc(-c4ccccc4)c3)n2)c2nn[nH]c2n1
InChIKey: JDKWHSQKDBNTNC-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 367.42, ALogP 3.38, HBA 6, HBD 2, PSA 98.3, QED 0.51
Compound (SMILES): N#Cc1cccc(NC2=C(c3ccc(Oc4ccccc4)cc3)C(=O)NC2=O)c1
InChIKey: RTGOOBCOGFPULI-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 381.39, ALogP 3.83, HBA 5, HBD 2, PSA 91.22, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(CN3CC(N=C=S)C3)c(F)c2)cc1F
InChIKey: LHYBPZYXCBNAFD-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 346.4, ALogP 3.93, HBA 4, HBD 0, PSA 24.83, QED 0.61
Compound (SMILES): COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: KTMASPVRYNPYTA-MQNRADLISA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 714.54, ALogP 8.36, HBA 7, HBD 1, PSA 114.74, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cc(CCN2CCC(c3ccccc3)C2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: DAZFAVCENJLEJS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 682.65, ALogP 8.83, HBA 7, HBD 2, PSA 88.61, QED 0.13
Compound (SMILES): N#Cc1cc(-c2ncccn2)ccc1OCc1ccccc1
InChIKey: OXFZMQAMDSLPRK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 1949 nM (pChEMBL 5.710000038146973)
Descriptors: MW 287.32, ALogP 3.59, HBA 4, HBD 0, PSA 58.8, QED 0.74
Compound (SMILES): O=C(O)c1ccc2c(c1)cc(N[C@@H]1CCCNC1)c1ccncc12
InChIKey: KDYPNLAUCVXSFG-CQSZACIVSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 3.25, HBA 4, HBD 3, PSA 74.25, QED 0.65
Compound (SMILES): Cc1cccc(-c2nc3c(N)ncn(Cc4c(Cl)cccc4Cl)c-3n2)c1
InChIKey: YOLJUJYCPXCAJS-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMPTP-A using OMFP or pNPP as substrate by fluorescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 384.27, ALogP 4.69, HBA 5, HBD 1, PSA 69.62, QED 0.56
Compound (SMILES): C=CCc1c(-c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)oc(=O)c2ccccc12
InChIKey: BYRKCCBYSJYDPN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 447.51, ALogP 5, HBA 5, HBD 1, PSA 85.61, QED 0.4
Compound (SMILES): Nc1cc(Cc2ccn(Cc3ccc4c(c3)CCNC4)n2)c2nn[nH]c2n1
InChIKey: KCEPIJYYUSUAFH-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 360.43, ALogP 1.42, HBA 7, HBD 3, PSA 110.33, QED 0.51
Compound (SMILES): N#Cc1ccccc1CN1CC(C(N)=O)Oc2ccccc21
InChIKey: GBALCFAHQLSVCN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 293.33, ALogP 1.81, HBA 4, HBD 1, PSA 79.35, QED 0.94
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(Br)c3)cs2)C[C@@H]1O
InChIKey: JUVWGUHJFQQESY-SUMDDJOVSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 567.49, ALogP 2.89, HBA 9, HBD 3, PSA 144.5, QED 0.34
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(Cc4ccncc4)c(=O)oc3c2)CCCC1
InChIKey: YVJTTXHALMXKNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 391.51, ALogP 5.79, HBA 4, HBD 0, PSA 52.33, QED 0.48
Compound (SMILES): O=C(Cn1nnc2ccccc2c1=O)NC1Cc2ccccc2C1
InChIKey: WDGONOGWBLLRJB-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 320.35, ALogP 1.08, HBA 5, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-c1ccncn1
InChIKey: YJEYVLCKEYFJHX-CQSZACIVSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 314.39, ALogP 2.46, HBA 5, HBD 2, PSA 90.13, QED 0.85
Compound (SMILES): O=C(C=CNc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(Cl)cc1
InChIKey: QPAUVQLUGJZIRM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 399.88, ALogP 6, HBA 4, HBD 1, PSA 46.92, QED 0.32
Compound (SMILES): Cc1cccc(CCC(C)(C)NCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1.Cl
InChIKey: YQRKMSCIAUNPSR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 380.49, ALogP 3.58, HBA 4, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): COc1ccc(OC)c(-n2cc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)nn2)c1
InChIKey: VWCXVQVIPLQGCY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.49, ALogP 3.41, HBA 7, HBD 0, PSA 83.31, QED 0.65
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3nc(NC)sc3-c3ccc(F)cc3)cc2)ccn1
InChIKey: COZPXWPFUXGQRD-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: Inhibition of HIPK4 (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 477.52, ALogP 4.79, HBA 7, HBD 3, PSA 105.24, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)Nc2cc3cc(Br)ccc3o2)cc1Cl
InChIKey: MYIWYCJUQCZNRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped- flow CO2 hydration assay
Measurement: Ki = 92.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 523.77, ALogP 2.79, HBA 6, HBD 4, PSA 174.59, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIKey: FLDRVAURZLJRDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 412.47, ALogP 1.41, HBA 4, HBD 2, PSA 116.57, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4cccc(Oc5[nH]nnc5C(=O)O)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: GOCUPZPWKLGEHU-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of recombinant human GOX expressed in Escherichia coli C41 (DE3) using glycolate as substrate preincubated for 10 mins followed by substrate addition measured by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 733.74, ALogP 5.44, HBA 11, HBD 4, PSA 216.27, QED 0.12
Compound (SMILES): COc1cc(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c(OC)cc1C(C)=O
InChIKey: XHLJEMVRHTUUBB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 457.55, ALogP 3.93, HBA 8, HBD 0, PSA 100.38, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc(NCc3ccc(Cl)cc3)c3sccc3n2)cc(OC)c1OC
InChIKey: MROHTDWWBCQREP-RMKNXTFCSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of LPS induced NO-dependent iNOS activity in mouse RAW 264.7 cells preincubated for 1 hrs followed by LPS stimulation and measured after 24 hrs by Griess reagent based assay
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 467.98, ALogP 6.15, HBA 7, HBD 1, PSA 65.5, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIKey: AEFKQXHMADIPHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 463.56, ALogP 4.01, HBA 6, HBD 2, PSA 89.43, QED 0.37
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccccc1
InChIKey: IAYCWCZQCSBSEJ-KKUQBAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.51, ALogP 5.67, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): Cc1c(C(=O)O)cnc2c(NC(=O)NCc3ccc(S(N)(=O)=O)cc3)cnn12
InChIKey: OUMIGDCSIWOFIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 404.41, ALogP 0.71, HBA 7, HBD 4, PSA 168.78, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2ccc(C3(Nc4ccc(OCc5ccc(C(F)(F)F)nc5)nn4)CC3)cc2F)CC1
InChIKey: QGJBBHDQGGBNAJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using LPC as substrate incubated for 2 hrs by RapidFire autosampler system
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 530.53, ALogP 4.38, HBA 7, HBD 1, PSA 83.48, QED 0.45
Compound (SMILES): O=C(O)c1cc(Cl)cc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: XINSRKQMHRFVHE-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 365.13, ALogP 5.29, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCc1ccccc1
InChIKey: VFGWQQNKIVMZLG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 346.46, ALogP 1.78, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCc2cn(CCOc3ccc(Cn4c(-c5ccc(O)cc5)c(C)c5cc(O)ccc54)cc3)nn2)C(C)(C)C)cc1
InChIKey: GZNYZJMWZRGQJV-WDECSLQSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1043.26
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cc(Cl)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: DXCYJSRQLLRENH-YRVHBCJASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 655.07, ALogP 7.65, HBA 7, HBD 1, PSA 105.09, QED 0.21
Compound (SMILES): O=C(NCCF)c1cccc2c1CCN2c1cc(Cc2ccc3occc3c2)ccn1
InChIKey: ORYLKWNYSUECTF-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 415.47, ALogP 4.81, HBA 4, HBD 1, PSA 58.37, QED 0.49
Compound (SMILES): Nc1cccc2[nH]c(=S)oc12
InChIKey: FPMKTIYVCBNBFR-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 166.2, ALogP 2.07, HBA 3, HBD 2, PSA 54.95, QED 0.47
Compound (SMILES): COc1cc(/C=C/c2nc(NC3CC3)c3sccc3n2)cc(OC)c1OC
InChIKey: XESNEOBORQMRNB-QPJJXVBHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of LPS induced NO-dependent iNOS activity in mouse RAW 264.7 cells preincubated for 1 hrs followed by LPS stimulation and measured after 24 hrs by Griess reagent based assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 383.47, ALogP 4.46, HBA 7, HBD 1, PSA 65.5, QED 0.65
Compound (SMILES): C/C=C1/CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@]3(CO)C(=O)OC
InChIKey: RCEFXZXHYFOPIE-GJZACXSBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells by radioligand binding assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 352.43, ALogP 2.57, HBA 4, HBD 2, PSA 65.56, QED 0.64
Compound (SMILES): Sc1nnc(-c2ccc3c(c2)OCO3)[nH]1
InChIKey: LNWVRVYIDJFBOI-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 1686.39 nM (pChEMBL 5.769999980926514)
Descriptors: MW 221.24, ALogP 1.49, HBA 5, HBD 2, PSA 60.03, QED 0.72
Compound (SMILES): O=C(NCC1CCNCC1)c1c[nH]c2nc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIKey: VDILUJONZNAQPA-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 402.42, ALogP 3.98, HBA 3, HBD 3, PSA 69.81, QED 0.62
Compound (SMILES): CCCOc1ccc(-c2ccc(C(=O)N3CCc4cc(OC)c(OC)cc4C3)o2)cc1
InChIKey: OYRJNBORNVHXMK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human MCF7/ADR cells assessed as reversal fold by measuring reduction in doxorubicin IC50 at 5 uM incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 421.49, ALogP 4.95, HBA 5, HBD 0, PSA 61.14, QED 0.54
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(N3CCCC3=O)cc1)C1=C(N2)c2ccccc2C1=O
InChIKey: ZYSBSTFZRRCUNX-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 410.47, ALogP 4.11, HBA 4, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCS5)CO3)c2n1
InChIKey: PNXMNHGKWCLCMU-SRMJIJMDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 474.51, ALogP 2.05, HBA 10, HBD 2, PSA 107.85, QED 0.53
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cc(F)cc(C(F)(F)F)c1
InChIKey: BQYZPIJDDXNLQS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.42, ALogP 5.07, HBA 3, HBD 2, PSA 61.02, QED 0.57
Compound (SMILES): O=C(O)c1cc2c(oc1=O)c(Br)cc1cc(-c3nnn[nH]3)c(=O)oc12
InChIKey: DZXMQNKIZBOASB-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 405.12, ALogP 1.54, HBA 8, HBD 2, PSA 152.18, QED 0.37
Compound (SMILES): Cn1c(Cc2nn(CCC(=O)O)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: SOQAUGHQJYSXNC-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.42, ALogP 3.63, HBA 9, HBD 2, PSA 132, QED 0.3
Compound (SMILES): CCOC(CN(CC(=O)NC)C(=O)c1cc(C)c(=O)n(C)c1)c1ccccc1
InChIKey: BYFDWGSKBGBYRX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.46, ALogP 1.66, HBA 5, HBD 1, PSA 80.64, QED 0.75
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(C(F)F)CC2
InChIKey: IQSKCFXQIGSPND-MUUNZHRXSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 548.6, ALogP 3.06, HBA 10, HBD 2, PSA 104.34, QED 0.34
Compound (SMILES): COC[C@@H](O)CNC(=O)c1cccc2c1CCN2c1ccnc(Cc2cc(F)c(F)c(F)c2)c1
InChIKey: BXCSZLZXLIJTQA-SFHVURJKSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 471.48, ALogP 3.52, HBA 5, HBD 2, PSA 74.69, QED 0.49
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3NCCc4ccc(Cl)cc43)cs2)C[C@@H]1O
InChIKey: VTYUOMASBKDZEV-SSHOQMIRSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 564.09, ALogP 2.43, HBA 10, HBD 4, PSA 156.53, QED 0.3
Compound (SMILES): CNC(=O)c1ccc2c(c1)CC1(C2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1C
InChIKey: MXISWALVVXLANL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 442.4, ALogP 2.87, HBA 4, HBD 1, PSA 93.51, QED 0.72
Compound (SMILES): CCCc1c(C)nn(-c2nc3ccccc3[nH]2)c1O
InChIKey: IVUVXZPKDTZNQC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins followed by substrate addition by fluorescence based FDH-coupled assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 256.31, ALogP 2.72, HBA 4, HBD 2, PSA 66.73, QED 0.76
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3ccco3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccccc23)c1[N+](=O)[O-]
InChIKey: WPYBPYCVEKZGPQ-QOIYZWAUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 448.36, ALogP 3.73, HBA 7, HBD 2, PSA 123.44, QED 0.46
Compound (SMILES): CCOP(=O)(/C=C/C(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1)c1ccccc1)OCC
InChIKey: GYDOICOTTKBGPW-HIPQBDAFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by fluorometric assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 904.01, ALogP 7.87, HBA 12, HBD 3, PSA 178.21, QED 0.08
Compound (SMILES): Cc1c(CCN2CC3(CCN(c4nccn5ccnc45)CC3)NC2=O)c(=O)oc2cc(O[C@@H](C)c3ccccc3)ccc12
InChIKey: CXXFDRBIXJJLGT-QHCPKHFHSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 578.67, ALogP 4.89, HBA 8, HBD 1, PSA 105.21, QED 0.27
Compound (SMILES): CC(c1ccc(C(=O)NO)cc1)N1CCCc2cc(Cl)ccc21
InChIKey: ADATZYAMKRYURV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: HDAC Enzyme Activity Inhibition Assay (In Vitro): The effectiveness, or potency, of a present HDACI with respect to inhibiting the activity of an HDAC is measured by an IC50 value. The quantitative IC50 value indicates the concentration of a particular compound that is needed to inhibit the activity of an enzyme by 50% in vitro. Stated alternatively, the IC50 value is the half maximal (50%) inhibitory concentration of a compound tested using a specific enzyme, e.g., HDAC, of interest. The smaller the IC50 value, the more potent the inhibiting action of the compound because a lower concentration of the compound is needed to inhibit enzyme activity by 50%.In preferred embodiments, a present HDACI inhibits HDAC enzymatic activity by about at least 50%, preferably at least about 75%, at least 90%, at least 95%, or at least 99%.Compounds of the present invention were tested for IC50 values against both HDAC6 and HDAC1. In some embodiments, a present compound also was tested against HDAC1, 2, 3, 4, 5, 8, 10, and 11. The tested compounds showed a range of IC50 values vs. HDAC6 of about 1 nm to greater than 30 μm, and a range of IC50 values vs. HDAC1 of about 91 nm to greater than 30 μm. Therefore, in some embodiments, a present HDACI is a selective HDAC6 inhibitor which, because of a low affinity for other HDAC isozymes, e.g., HDAC1, give rise to fewer side effects than compounds that are non-selective HDAC inhibitors.In some embodiments, the present HDACIs interact with and reduce the activity of all histone deacetylases in a cell. In some preferred embodiments, the present HDACIs interact with and reduce the activity of fewer than all histone deacetylases in the cell. In certain preferred embodiments, the present HDACIs interact with and reduce the activity of one histone deacetylase (e.g., HDAC-6), but do not substantially interact with or reduce the activities of other histone deacetylases (e.g., HDAC-1, HDAC-2, HDAC-3, HDAC-4, HDAC-5, HDAC-7, HDAC-8, HDAC-9, HDAC-10, and HDAC-11).
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 330.82, ALogP 3.97, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): CONC(=O)C(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)C(C)C
InChIKey: MKAWIGHHBMZLQX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 368.41, ALogP 3.75, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): O=C1C(Cc2ccccc2)C(c2cccs2)=NN1c1ccccc1
InChIKey: BSULECWVFHLAIS-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 14090 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.43, ALogP 4.36, HBA 3, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): O=C(NCC(F)CF)c1cccc2c1CCN2c1cc(Cc2ccc3occc3c2)ccn1
InChIKey: NVHMXOAIPPDOLW-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 447.49, ALogP 5.15, HBA 4, HBD 1, PSA 58.37, QED 0.43
Compound (SMILES): CN(C)CCNc1ccc2cc(C(=O)Nc3cc(-c4cccs4)ccc3N)ncc2c1
InChIKey: KDTPUATYLVOWAX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 preincubated for 10 mins followed by tripeptide substrate addition and measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.57, ALogP 4.77, HBA 6, HBD 3, PSA 83.28, QED 0.37
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1cc2cc(Br)ccc2o1
InChIKey: ACTRUHNOYAOCDJ-VXLYETTFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 408.28, ALogP 3.68, HBA 5, HBD 2, PSA 97.69, QED 0.51
Compound (SMILES): CN(c1ccccc1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: DGXMYERPSYFYER-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 390.42, ALogP 3.58, HBA 7, HBD 1, PSA 67.58, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(N(C)C(=O)NCc2ccncc2)cc1
InChIKey: KAXGSKOADJBGME-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.36, ALogP 2.6, HBA 4, HBD 1, PSA 71.53, QED 0.86
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)N[C@H](C)c1ccccc1
InChIKey: QTIAXUAWMLBIGP-LLVKDONJSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 360.49, ALogP 2.34, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)NCC#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
InChIKey: LIKDQKPQARRCAR-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.34, ALogP 3.5, HBA 5, HBD 1, PSA 90.7, QED 0.47
Compound (SMILES): Cc1cc2cnsc2cc1NCc1ncc(Cl)s1
InChIKey: QJDPXBCBVGHKHI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 295.82, ALogP 4.33, HBA 5, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CNS(=O)(=O)c1cc(Nc2n[nH]c3cc(-c4cnn(CC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)c4)ccc23)ccc1C
InChIKey: SOKRNHPDJGXROY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 618.04, ALogP 5.7, HBA 7, HBD 4, PSA 133.8, QED 0.18
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2cnc(F)c(F)c2)ccn1
InChIKey: BQSOUYSVWOBDRL-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 366.37, ALogP 3.14, HBA 4, HBD 1, PSA 72.11, QED 0.72
Compound (SMILES): O=C(O)c1cc2c(oc1=O)c(-c1ccccc1)cc1cc(C(=O)O)c(=O)oc12
InChIKey: UMNLBGZBVHTJDM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 378.29, ALogP 2.96, HBA 6, HBD 2, PSA 135.02, QED 0.41
Compound (SMILES): Fc1ccc2c(-c3ccc4ccccc4n3)c[nH]c2c1Cl
InChIKey: AIIQODUUIYSKKA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 296.73, ALogP 5.18, HBA 1, HBD 1, PSA 28.68, QED 0.52
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: PXWNTKHYCCORAS-FQEVSTJZSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 493.87, ALogP 5.07, HBA 4, HBD 3, PSA 95.86, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccc(C(F)(F)F)cc3)cc2-c2cccs2)cc1
InChIKey: YEZSFLVAARAECO-WKIKZPBSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5517.6 nM (pChEMBL 5.260000228881836)
Descriptors: MW 519.53, ALogP 4.03, HBA 7, HBD 2, PSA 119.44, QED 0.3
Compound (SMILES): COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1cccc(Cl)c1
InChIKey: GYLJNLDVMRVXJZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 462.89, ALogP 5.28, HBA 5, HBD 2, PSA 97.75, QED 0.39
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)C2=O
InChIKey: FLXZSEHLAYANGA-ZDLGFXPLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human HepG2 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 382.41, ALogP 4.17, HBA 5, HBD 1, PSA 82.06, QED 0.78
Compound (SMILES): CCC(C)C(NC(=O)C(C)n1cccc(NC(=O)Oc2ccccc2)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: NGYRYAGADOWPCO-UHFFFAOYSA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant ctHtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate pretreated for 10 min followed by substrate addition and measured after 30 minutes
Measurement: IC50 = 19760 nM (pChEMBL 4.699999809265137)
Descriptors: MW 603.61, ALogP 6.86, HBA 8, HBD 2, PSA 124.96, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2cncc(NC(=O)c3ccccc3)c2N2CCC(N)CC2)c1
InChIKey: IWSZWDAJGJIATO-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 400.53, ALogP 4.55, HBA 4, HBD 2, PSA 71.25, QED 0.67
Compound (SMILES): Cc1cc2nc3n(c(=O)c2cc1NCc1cc(F)ccc1O)CCC3
InChIKey: VBNOCCNNEJJYNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 339.37, ALogP 3.11, HBA 5, HBD 2, PSA 67.15, QED 0.77
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2ccc(Cl)cc2Cl)n(-c2cccc(Cl)c2)n1
InChIKey: TWSBDILXXFDTAS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 450.8, ALogP 5.99, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): C=CCc1c(-c2cccc(NS(=O)(=O)c3ccccc3)c2)oc(=O)c2cc(F)ccc12
InChIKey: GYWRIZUSQCJDHQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 435.48, ALogP 5.13, HBA 4, HBD 1, PSA 76.38, QED 0.43
Compound (SMILES): Oc1ccc(-c2cnc3[nH]nc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: BNPUEXLGIHXXJP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 303.32, ALogP 3.7, HBA 4, HBD 3, PSA 82.03, QED 0.53
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YCKIZDFSANWPQZ-BPTUYQQTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 718.9, ALogP 1.91, HBA 9, HBD 8, PSA 227.87, QED 0.06
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(OCC7CC7)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: XONJCANYUIULPJ-GQGKZFSZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 367.7 nM (pChEMBL 6.429999828338623)
Descriptors: MW 632.85, ALogP 7.49, HBA 6, HBD 1, PSA 52.19, QED 0.24
Compound (SMILES): CCCCCc1ccc(/C=C/C(=O)Nc2ccc(C)cc2C(=O)O)cc1
InChIKey: RYKDKENSBSCWCU-WYMLVPIESA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293T cells assessed as blocked of ADPR-activated current by whole cell patch clamp electrophysiology
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 351.45, ALogP 5.08, HBA 2, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): Cn1cc(O)c(=O)cc1/C=C/c1ccc(OCCCN2CCCC2)cc1
InChIKey: FVFYPTMZBZLZMD-VMPITWQZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor by TR-FRET assay
Measurement: IC50 = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 354.45, ALogP 3.13, HBA 5, HBD 1, PSA 54.7, QED 0.78
Compound (SMILES): CN1C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1
InChIKey: SWIBCHTUELKFGC-COQAPAFSSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1165.34
Compound (SMILES): Cc1ccoc1C(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: LRWYTOMFGJWYFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 377.42, ALogP 0.83, HBA 5, HBD 1, PSA 113.92, QED 0.85
Compound (SMILES): CCOC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)n1
InChIKey: OCKNGQJZRNUEAO-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 359.73, ALogP 4.51, HBA 4, HBD 0, PSA 48.42, QED 0.74
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: DDJFEVNAMKGVES-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 518.57, ALogP 4.06, HBA 10, HBD 3, PSA 134.87, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KDPDHZVRHMRFQH-OUOHYALTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 888.13, ALogP 0.64, HBA 12, HBD 9, PSA 263.45, QED 0.04
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C)c(Br)c1)c1ccncc1
InChIKey: YYYITHLNUMPJQW-WOJGMQOQSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 332.2, ALogP 3.31, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: PFHDXBXPRBQVAV-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.25, ALogP 5.5, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): NC(=O)C1CN(Cc2ccccc2N)c2ccccc2O1
InChIKey: MCPWMAHUCIAMAN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 283.33, ALogP 1.52, HBA 4, HBD 2, PSA 81.58, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3cc(F)cc(F)c3F)CC1)C2
InChIKey: CTZFJGFTUZTSAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 451.46, ALogP 4.87, HBA 4, HBD 0, PSA 38.77, QED 0.46