lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2ccc3c(NC(=O)CCCCCCC(=O)NO)n[nH]c3c2)c1F
InChIKey: NVFWVYMGEIBQMR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in sf9 insect cells using Boc-Lys(TFA)-AM as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 428.46, ALogP 4.16, HBA 5, HBD 4, PSA 116.34, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: ZKKFRVBNBSGHFM-XRAYOBHWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from recombinant human kappa opioid receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1436.77
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@H]1CSc1ccc(F)cc1
InChIKey: MQVAGALHVSCWLQ-NHDMYCFKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in hamster AV12 cell membranes co-expressing rat EAAT1 incubated for 90 mins by top count scintillation method
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 341.36, ALogP 0.64, HBA 5, HBD 4, PSA 120.85, QED 0.58
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(-c3cn[nH]c3)cccc12
InChIKey: CHJCVDBWTBLBFK-ZDUSSCGKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.43, ALogP 4.2, HBA 5, HBD 4, PSA 94.31, QED 0.39
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(C(=O)CCCN(C)C)C3)nc1-c1cnn(C(C)C)c1
InChIKey: KXVRPDIZAKOBGX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 461.61, ALogP 4.2, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2OCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: QHABILYKHPOUFD-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCOR2 using RHKKAc-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 503.58, ALogP 4.91, HBA 6, HBD 3, PSA 119.75, QED 0.28
Compound (SMILES): O=C1OCc2cc(N(Cc3ccc(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc21
InChIKey: RXYPIDNOZHMWNS-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 1791 nM (pChEMBL 5.75)
Descriptors: MW 635.61, ALogP 5.49, HBA 6, HBD 0, PSA 96.88, QED 0.15
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1CC[C@](O)(C(F)(F)F)C1
InChIKey: DGAHHZJXLPZBGT-RCDICMHDSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 542.48, ALogP 3.95, HBA 6, HBD 4, PSA 106.17, QED 0.37
Compound (SMILES): C#CCN1CCC(COC(=O)N(C)CC)CC1
InChIKey: CULWUIGVFNMPBJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.33, ALogP 1.42, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3c2)c1
InChIKey: XLSPAQZBGILSJQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 445.53, ALogP 6.05, HBA 5, HBD 3, PSA 95.17, QED 0.3
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3cc(Cl)ccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: LBOGVWLKUREGLH-LHTYZOCXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1108.7
Compound (SMILES): CC(=O)Nc1ccc(OCCCN2CCN(c3nsc4ccccc34)CC2)cc1
InChIKey: ZSYZODAGADSAAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 116.9 nM (pChEMBL 6.929999828338623)
Descriptors: MW 410.54, ALogP 3.85, HBA 6, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): CCOCCOc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: FKCNXNPZSKIRIX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Competitive antagonist activity at human LXR-alpha/RXRA expressed in African green monkey COS7 cells assessed as reduction in bexarotene-induced receptor activation by RXRE-dependent luciferase reporter gene assay
Measurement: Kd = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 504.55, ALogP 6.51, HBA 5, HBD 1, PSA 73.58, QED 0.37
Compound (SMILES): O=C(Nc1cc2cc(-c3cncc(NCC4(F)CNC4)n3)ccc2cn1)C1CC1
InChIKey: OFHCIXXSOGVQOS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.44, ALogP 2.76, HBA 6, HBD 3, PSA 91.83, QED 0.6
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(NCC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ASMWBPNCBDZFBV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 500.59, ALogP 4.84, HBA 3, HBD 1, PSA 55.4, QED 0.45
Compound (SMILES): CN1CC(=O)N(CCCCN2CCN(c3cccc4sccc34)CC2)c2ccccc2C1=O
InChIKey: YHOBSYHOPLONDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) preincubated for 60 mins followed by addition of Eu-cAMP and measured after 60 mins by plate reader method
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.62, ALogP 3.92, HBA 5, HBD 0, PSA 47.1, QED 0.52
Compound (SMILES): Fc1cc(F)cc(OCc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: IJEQTEVIXYPEPD-FNORWQNLSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 363.37, ALogP 4.99, HBA 3, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c1
InChIKey: JBHQCBYYVWDOOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human recombinant cannabinoid CB2 receptor expressed in HEK cells transfected with CNG assessed as increase in cAMP level measured up to 1 hr by ACTOne membrane potential dye based assay
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 426.31, ALogP 6.03, HBA 3, HBD 2, PSA 57.53, QED 0.4
Compound (SMILES): C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=S)N3CC[C@H](O)C3)c2n1
InChIKey: WXAPPLXJQZTWJT-OCCSQVGLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Trk-A (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.5, ALogP 2.97, HBA 6, HBD 2, PSA 68.93, QED 0.61
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCCO)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: VJEQPNRMMOUJHW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.58, ALogP 3.91, HBA 10, HBD 2, PSA 102.91, QED 0.41
Compound (SMILES): O=C(Nc1cnn(-c2cc(C(=O)NC3CNC3)cs2)c1)Nc1ccccc1Cl
InChIKey: VBQBWSUTLCKKFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.89, ALogP 2.93, HBA 6, HBD 4, PSA 100.08, QED 0.51
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(F)cc(C#N)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: XBXIOUVYDBSJNN-CTLOQAHHSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at SST5 (unknown origin)
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 530.05, ALogP 6.07, HBA 5, HBD 1, PSA 71.73, QED 0.44
Compound (SMILES): CN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(=O)(=O)N5CCC(C)(O)C5)ccc34)n2)C1
InChIKey: MVGDWWDXFJNLNG-NGMICRHFSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 538.6, ALogP 3.3, HBA 7, HBD 3, PSA 114.45, QED 0.46
Compound (SMILES): O=C(CCN1CCCc2ccccc21)Nc1cccc2ccccc12
InChIKey: PIDJMQNHGXPKRL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from muscarinic M2 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 330.43, ALogP 4.62, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]nc(F)c23)[C@@H](c2ccc(NC3CN(CCCF)C3)c(F)n2)N1CC(F)(F)F
InChIKey: KPNMZYDKYZNYIC-ASSNKEHSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: hERG Binding Assay: hERG (human ether go go-related gene) potassium channels are essential for normal electrical activity in the heart. Arrhythmia can be induced by a blockage of hERG channels by a diverse group of drugs. This side effect is a common reason for drug failure in preclinical safety trials [Sanguinetti et al., Nature, 2006, 440, 463-469.] and therefore minimisation of hERG channel blocking activity may be a desirable property for drug candidates.The purpose of the hERG binding assay is to evaluate the effects of test compounds on the voltage-dependent potassium channel encoded by the human ether go go-related gene (hERG) using a constitutively expressing CHO cell line on the Nanion Syncropatch 384PE automated patch clamp system.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 512.5, ALogP 4.59, HBA 5, HBD 2, PSA 60.08, QED 0.36
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1coc(-c2c(F)cccc2F)n1
InChIKey: RMRGCJULFSHJHN-NBVRZTHBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human PBMC assessed as reduction in LPS-induced TNFalpha release preincubated for 30 mins followed by LPS stimulation and measured after 18 hrs by TR-FRET assay
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 334.31, ALogP 2.65, HBA 6, HBD 0, PSA 82.49, QED 0.79
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(C)(O)C(F)(F)F)cn2)c1OC
InChIKey: CPPQJXUUHRZJSG-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 531.5, ALogP 3.16, HBA 9, HBD 4, PSA 151.25, QED 0.34
Compound (SMILES): O=C1CCCC1C1CC(=O)N(c2ccccc2)C1=O
InChIKey: XZHNVXDGKIOUAD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5LOX expressed in baculovirus infected Sf insect cells using linoleic acid as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 98550 nM (pChEMBL 4.010000228881836)
Descriptors: MW 257.29, ALogP 1.94, HBA 3, HBD 0, PSA 54.45, QED 0.76
Compound (SMILES): COc1cccc(-c2ccc3c(NC(=O)CCCCCCC(=O)NO)n[nH]c3n2)c1
InChIKey: QOASUWXLPXZDDR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in sf9 insect cells using Boc-Lys(TFA)-AM as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 411.46, ALogP 3.42, HBA 6, HBD 4, PSA 129.23, QED 0.23
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(Cl)c2)C[C@H]1F
InChIKey: YETBCWGHKWNNTP-QZTJIDSGSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 9.24 nM (pChEMBL 8.029999732971191)
Descriptors: MW 415.9, ALogP 3.6, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): O=C(c1ccccc1)N(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)CC1CC1
InChIKey: ZTONLQGEWQVONN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO-K1 cells measured after 15 mins by FLIPR assay
Measurement: IC50 = 768.1 nM (pChEMBL 6.119999885559082)
Descriptors: MW 446.42, ALogP 5.06, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): CC1CCN(CCCCCCOc2ccc3oc4ccccc4c(=O)c3c2)CC1
InChIKey: IMIDSGXDTGNBGW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 393.53, ALogP 5.62, HBA 4, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)n2nc(-c3ccccn3)nc2N)cc1C
InChIKey: DZGOQOXWBUEYTK-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Mes-dArg-Phe-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 25820 nM (pChEMBL 4.590000152587891)
Descriptors: MW 293.33, ALogP 2.23, HBA 6, HBD 1, PSA 86.69, QED 0.78
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(NC3COC3)ccnn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: ICYHZXPINXBXFD-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.83, ALogP 1.37, HBA 8, HBD 2, PSA 102.55, QED 0.62
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12
InChIKey: QDIMHKWNHMVDJB-WBAXXEDZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.54, ALogP 0.89, HBA 6, HBD 5, PSA 149.62, QED 0.33
Compound (SMILES): COc1ccc(Oc2c(Cl)cc(NC(=O)CN3CCN(S(C)(=O)=O)CC3)cc2Cl)cc1C(C)C
InChIKey: UCRLIXAPWLBGMA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Agonist activity at RORgammat in C57/B6 mouse Th17 cells assessed as increase in IL17A expression after 96 hrs by AlphaLISA
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 530.47, ALogP 4.43, HBA 6, HBD 1, PSA 88.18, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: SSQCJZTZJJXGCX-BALDRSJZSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells assessed as Me3RCC1 level at 10 uM pre-incubated for 10 mins before RCC1 substrate addition and measured after 15 mins by Western blot analysis relative to control
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1911.31
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1cccc(-c2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: WCOXMLFEWOILDZ-YZNIXAGQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of hyodeoxycholicacid-based fluorescent tracer from recombinant human LXRbeta LBD (215 to 461 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins under shaking condition and measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 548.66, ALogP 4.82, HBA 6, HBD 2, PSA 113.01, QED 0.48
Compound (SMILES): COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C.CS(=O)(=O)O
InChIKey: ZVAGBRFUYHSUHA-LZOXOEDVSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-His6-tagged human AspH (315-755) expressed in Escherichia coli BL21 (DE3) using 1 uM hFX-CP as substrate mixture with 3 uM 2OG, 100 uM L-ascorbic acid and high 20 uM FAS incubated for 35 mins by MS analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 317.39, ALogP 1.02, HBA 2, HBD 2, PSA 53.17, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1cccc(C(=O)c2n[nH]c3ncc(-c4ccc5c(c4)OCCO5)cc23)c1F
InChIKey: ISWVAGVXQIZFRE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2 (unknown origin) using casein as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 468.47, ALogP 3.14, HBA 7, HBD 2, PSA 123.27, QED 0.43
Compound (SMILES): c1ccc(-c2nccc3c4ccccc4n(CC4CC4)c23)nc1
InChIKey: LHRZXCPICXEOAV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal biotin-labeled BIM BH3 peptide (141 to 166 residues) binding to His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for >=30 mins by fluorescence polarization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.38, ALogP 4.66, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): Oc1ccc(C(=C(Cn2ccnc2)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: SVJCBEBQBNUOBF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of ES2 from recombinant human ER-beta incubated for 2 hrs by fluorescence based assay
Measurement: EC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 368.44, ALogP 4.95, HBA 4, HBD 2, PSA 58.28, QED 0.49
Compound (SMILES): Cc1cn(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)C)c6)nc45)nc23)cn1
InChIKey: DTKGWKGJYSWAFL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 492.55, ALogP 4.44, HBA 8, HBD 3, PSA 142.95, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: OOLXXVMFVSTNLJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay
Measurement: IC50 = 1427 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.39, ALogP 5.18, HBA 3, HBD 1, PSA 54.71, QED 0.55
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCC(F)(F)CC3)ccn2)ccn1
InChIKey: HUWQWBRMFZNJPK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: TGFβR1 Kinase Inhibition Assay: TGFβR1 kinase assay was performed according to the instruction manual of the ADP-Glo™ Kinase Assay kit provided by Promega. Prepare 1× Kinase buffer (50 mM Tris pH7.5, 0.1% BSA, 10 mM MgCl<sub>2</sub>, 1 mM DTT). Before activation reaction was started, Compounds were dissolved in DMSO and make 100× solution with 3-fold serial dilution for a total of 10 concentrations. Transfer 50 nL compounds to 384-well plate according to plate map using the automated liquid handler. Prepare enzyme mix containing 2× enzyme mix containing 40 nM TGFβR1 with 1× Kinase buffer, add 2.5 μL enzyme mix to 384-well plate and pre-incubate with compounds at RT for 10 minutes. Prepare 2× substrate mix containing 5.4 μM ATP 1× Kinase buffer and add 2.5 μL substrate mix to 384-well plate, react at RT for 120 min. Add 5 μL ADP-Glo Reagent to terminate the kinase reaction and deplete the remaining ATP, incubate at RT for 60 minutes. Add 10 μL Kinase Detection Reagent to convert ADP to ATP and allow the newly synthesized ATP to be measured using a luciferin reaction, incubate at RT for 30 minutes. Collect luminescence data with Envision.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.54, ALogP 6.06, HBA 7, HBD 2, PSA 85.09, QED 0.44
Compound (SMILES): NCc1ccc(NC(=O)N(CCCCO)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: VTRGFHYHEAEHGS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 expressed in HEK293/T17 cells pre-incubated for 10 mins before Ac-GAK(Ac)-AM substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 386.45, ALogP 2.07, HBA 5, HBD 5, PSA 127.92, QED 0.26
Compound (SMILES): Nc1nc(N[C@H]2C[C@@H]3CC[C@H]2C3)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JRNXAQINDCOHGS-SCVCMEIPSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK3/cyclinE (unknown origin)
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.42, ALogP 3.47, HBA 7, HBD 2, PSA 111.15, QED 0.48
Compound (SMILES): COC(=O)N1CC[C@](CO)(Nc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)C1
InChIKey: XLJIDGVINVIZPC-IBGZPJMESA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human PI3K p110beta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 430.47, ALogP -0.03, HBA 11, HBD 3, PSA 151.85, QED 0.59
Compound (SMILES): COc1cc(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2CC(C)C)c(F)cn1
InChIKey: FNXMDDKBLZLDDD-NRFANRHFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.55, ALogP 5.43, HBA 6, HBD 1, PSA 94.43, QED 0.39
Compound (SMILES): CC(C(=O)N[C@@H](C)c1ccc(Cl)c(F)c1)n1nc2ccccn2c1=O
InChIKey: DWHNMVHPNPUABP-VUWPPUDQSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 362.79, ALogP 2.73, HBA 5, HBD 1, PSA 68.4, QED 0.78
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCCC(=O)O
InChIKey: LOXDBHIFADBELN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphaVbeta6 in human HT-29 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 333.34, ALogP 1.11, HBA 4, HBD 3, PSA 115.81, QED 0.67
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](C)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: KAAQNFPPAPNHIM-VJLWCUKXSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 507.61, ALogP 5.5, HBA 7, HBD 3, PSA 145.38, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3cccc(Cl)c3)o2)cc1
InChIKey: KEPOSNITCGGKLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 382.7 nM (pChEMBL 6.420000076293945)
Descriptors: MW 409.88, ALogP 3.01, HBA 7, HBD 1, PSA 116.15, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3ccc(I)cc3c2=O)cc1
InChIKey: FZNWPMVPWLZVMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 459.29, ALogP 1.93, HBA 6, HBD 2, PSA 95.05, QED 0.35
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YMFUSEKOQJBWKN-NETOACFBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R by alphascreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 949.13, ALogP -0.84, HBA 10, HBD 9, PSA 294.35, QED 0.06
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@H]3CCN(CCCc4noc5ccccc45)C3)ccc2c1
InChIKey: QVZCCZRTVHTBPK-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor expressed in CHOK1 cell membranes measured after 60 mins by microbeta counting method
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 465.58, ALogP 3.98, HBA 6, HBD 1, PSA 84.67, QED 0.42
Compound (SMILES): O=C(Nc1cccnc1)c1n[nH]c2ccc(-c3cncc(CN4CCS(=O)(=O)CC4)c3)cc12
InChIKey: WJCQXJYDHWQOCO-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: Wnt activity assay: Reporter cell lines were generated by stably transducing cells of cancer cell lines (e.g., colon cancer) with a lentiviral construct that include a Wnt-responsive promoter driving expression of the firefly luciferase gene.Lentiviral constructs were made in which the SP5 promoter, a promoter having eight TCF/LEF binding sites derived from the SP5 promoter, was linked upstream of the firefly luciferase gene. The lentiviral constructs included a hygromycin resistance gene as a selectable marker. The SP5 promoter construct was used to transduce SW480 cells, a colon cancer cell line having a mutated APC gene that generates a truncated APC protein, leading to de-regulated accumulation of β-catenin. A control cell line was generated using another lentiviral construct containing the luciferase gene under the control of the SV40 promoter which does not require β-catenin for activation.Cultured SW480 cells bearing a reporter construct were distributed at approximately 10,000 cells per well into 384 well multiwell plates. Compounds were then added to the wells in half-log dilutions using a three micromolar top concentration. A series of control wells for each cell type received only buffer and compound solvent. Twenty-four hours after the addition of compound, reporter activity for luciferases was assayed, for example, by addition of the BrightGlo luminescence reagent (Promega) and the Victor3 plate reader (Perkin Elmer). Readings were normalized to DMSO only treated cells, and normalized activities were then used for the IC50 calculations.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 462.54, ALogP 2.5, HBA 7, HBD 2, PSA 120.94, QED 0.47
Compound (SMILES): CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: IXHBDLPZTUSLFD-LRSLUSHPSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 561.68, ALogP 0.16, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): COc1cc(NC(=O)c2cccc(C(F)(F)F)n2)cc2cn(C3CCN(C)CC3)nc12
InChIKey: JSCLLHPBPYFJPK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP-1 cells by cell based anti-inflammatory assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 433.43, ALogP 3.98, HBA 6, HBD 1, PSA 72.28, QED 0.67
Compound (SMILES): O=C(O)CC[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: MEGKTEZZDWMVHU-LSQMVHIFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human MOR expressed in CHOK1 cells co-expressing beta-arrestin2 EFC assessed as beta-arrestin2 EFC recruitment measured after 90 mins by PathHunter assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 393.53, ALogP 4.61, HBA 3, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)c3cccc(S(N)(=O)=O)c3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: PMHKECGGURHQAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki = 2288 nM (pChEMBL 5.639999866485596)
Descriptors: MW 501.53, ALogP 2.03, HBA 9, HBD 3, PSA 167.47, QED 0.33
Compound (SMILES): Cc1c(-c2cc(F)c(N)cc2F)ccc2c3oc(CN)nc3c(=O)n(C3CC3)c12
InChIKey: LMBBHHVUJAMCLQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 396.4, ALogP 3.77, HBA 6, HBD 2, PSA 100.07, QED 0.51
Compound (SMILES): Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c([C@H]4C[C@H](O)C4)c(Cl)c32)c(F)cc1F
InChIKey: PJIUHKYBPMWXEK-LJGSYFOKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.78, ALogP 2.98, HBA 6, HBD 3, PSA 118.44, QED 0.58
Compound (SMILES): COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1N1C[C@@H](C)N(C)[C@@H](C)C1
InChIKey: LOONVQWRKJLEEG-IYBDPMFKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK S1206Y mutant expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 475.57, ALogP 4.77, HBA 6, HBD 1, PSA 77.29, QED 0.46
Compound (SMILES): CC(=O)Nc1cn2nc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)ccc2n1
InChIKey: ILYGPEBVLJGUSE-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta/p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.42, HBA 5, HBD 1, PSA 79.6, QED 0.74
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2C[C@H]3C[C@H]3[C@H]2CO)cc1)c1ccccc1
InChIKey: GILTVVKMAWERBC-VSGJOPEGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged ERalpha LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 485.62, ALogP 4.82, HBA 5, HBD 3, PSA 73.16, QED 0.34
Compound (SMILES): CCN(Cc1ccc(Cl)cc1)c1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: AYRUNBYNKCLGFI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of tracer K5 binding to NanoLuc-fused AXL (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.06, ALogP 4.25, HBA 6, HBD 2, PSA 90.46, QED 0.45
Compound (SMILES): Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1ccc2cncn2c1
InChIKey: HSBRXTBEKJPMLK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin)
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 395.49, ALogP 3.05, HBA 6, HBD 2, PSA 80.55, QED 0.5
Compound (SMILES): C[C@H](CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br.Cl
InChIKey: CBRHYTYNUKLOBK-DDWIOCJRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenyl acetate as substrate by spectrophotometry
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 402.27, ALogP 1.42, HBA 7, HBD 4, PSA 130.23, QED 0.57
Compound (SMILES): CN1CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: RDGPIFCCGRDXMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cerebral cortex 5HT2A receptor measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 437.52, ALogP 4.24, HBA 5, HBD 0, PSA 58.81, QED 0.54
Compound (SMILES): COc1cc(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2C2=CCCC2(C)C)c(F)cn1
InChIKey: NEANWAJDBGJJSW-QFIPXVFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Calcium Flux Assay: Compounds were tested in a calcium flux assay using transfected HEK293 cells stably expressing either human GPR40 or rat GPR40. Human GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum, 1×L-Glutamine, 1× Penicillin/Streptomycin and 500 μg/mL G418. Rat GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum and 1 μg/mL puromycin. Cells were plated into poly-D-lysine coated 384-well plates and cultured overnight in a 37° C. humidified tissue culture incubator under 5% CO2/90% O2 atmosphere. On the day of the experiment, the culture media was replaced with assay buffer (HBSS, 20 mM HEPES, 0.1% BSA) and the cells incubated at 37° C. for 1 h. Calcium-sensitive fluorescent dye (Fluo 8 No-Wash Calcium Dye, ABD Bioquest) was then added and the cells incubated for another 30 min at 37° C. followed by 15 min at room temperature while protected from the light. The cell plate and a plate of diluted compounds of Formula (I) were loaded into a fluorescent plate reader that added compounds onto the cells while measuring the fluorescence intensity of each well. The plate reader recorded fluorescence intensity at 1 second intervals for 8 min and provided the data for analysis in an Excel format.
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 517.6, ALogP 6.44, HBA 6, HBD 1, PSA 94.43, QED 0.33
Compound (SMILES): CNCC[C@H](Oc1cccc(N2CCN(C)c3nc(C)ncc3C2=O)c1)c1cccs1
InChIKey: QSGMFCUAWLYRRU-FQEVSTJZSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding Assay: α2δ-1: Binding Assay to Human α2δ-1 Subunit of Cav2.2 Calcium Channel.Human α2δ-1 enriched membranes (2.5 μg) were incubated with 15 nM of radiolabeled [3H]-Gabapentin in assay buffer containing Hepes-KOH 10 mM, pH 7.4.NSB (non specific binding) was measured by adding 10 μM pregabalin. After 60 min incubation at 27° C., binding reaction was terminated by filtering through Multiscreen GF/C (Millipore) presoaked in 0.5% polyethyleneimine in Vacuum Manifold Station, followed by 3 washes with ice-cold filtration buffer containing 50 mM Tris-HCl, pH 7.4.Filter plates were dried at 60° C. for 1 hour and 30 μl of scintillation cocktail were added to each well before radioactivity reading.Readings were performed in a Trilux 1450 Microbeta radioactive counter (Perkin Elmer).
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 437.57, ALogP 3.67, HBA 7, HBD 1, PSA 70.59, QED 0.61
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: HCRBVFBQANEDDM-CUWPLCDZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of Severe acute respiratory syndrome coronavirus 2 MPro incubated for 24 hrs by plaque assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 464.5, ALogP 1.86, HBA 4, HBD 4, PSA 120.16, QED 0.36
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)ccc12
InChIKey: YQVUADHJKWJHAF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.81, ALogP 3.68, HBA 4, HBD 2, PSA 76.7, QED 0.59
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: AWVXRDOQCOHYDO-MCNIBRDVSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 537.63, ALogP 5.13, HBA 8, HBD 3, PSA 154.61, QED 0.06
Compound (SMILES): COc1cc(CNc2nc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)nc3[nH]ccc23)cc(OC)c1
InChIKey: ZLMHPLCYVOENBV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using fluorogenic-(RHKKAc) as substrate by fluorescence assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 523.6, ALogP 5.03, HBA 8, HBD 5, PSA 139.21, QED 0.16
Compound (SMILES): Nc1nc(-c2ccc(NCc3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: KEUAYKQUCKIUFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki = 570.3 nM (pChEMBL 6.239999771118164)
Descriptors: MW 487.55, ALogP 2.39, HBA 9, HBD 3, PSA 150.4, QED 0.33
Compound (SMILES): CC(C)n1nc2c(c1-c1ccc(Cl)c(Cl)c1)CCNCC2
InChIKey: AJCZPQWTIPYDFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-CT from rat 5-HT7 receptor expressed in HEK293 cells by competitive radioligand binding assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.25, ALogP 4.13, HBA 3, HBD 1, PSA 29.85, QED 0.9
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIKey: MKWJFYTWCUVRPG-UYEZAFAQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 706.8, ALogP 1.04, HBA 7, HBD 6, PSA 222.47, QED 0.11
Compound (SMILES): O=C(NCc1cc(F)cc(F)c1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: YGXACIDLZGUBTN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1674 nM (pChEMBL 5.78000020980835)
Descriptors: MW 461.52, ALogP 4.82, HBA 4, HBD 2, PSA 73.91, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)cc1
InChIKey: VELVDAASTYCGLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 452.47, ALogP 3.39, HBA 8, HBD 2, PSA 116.54, QED 0.42
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC(O)CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: QVJKSJKBVZSPPJ-LMONUYQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in HEK293 cells after 60 mins by microbeta counting based assay
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 423.52, ALogP 2.09, HBA 6, HBD 4, PSA 116.5, QED 0.46
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2nc(-c3ccnc4[nH]ccc34)nc(N3CCOCC3)n2)cc1
InChIKey: OQHLRBUFWDMIIG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using isoform-specific probe substrates preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.48, ALogP 2.75, HBA 8, HBD 1, PSA 109.36, QED 0.5
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(=O)[nH]cnc2c1
InChIKey: XAGZDGDLYLQXQM-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residues) DNA-binding activity transfected in v-Src transformed mouse NIH3T3 cell nuclear extract preincubated for 60 mins followed by addition of radiolabeled hSIE and measured after 30 mins by EMSA analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 647.63, ALogP 5.06, HBA 6, HBD 1, PSA 116.33, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(/C=C/C4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: TYHYFDVJERPCIX-VQHVLOKHSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of GS[HiBiT]GS-tagged LDHA (unknown origin) expressed in HEK-293T cells measured after 1 hr by CESTA
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 624.74, ALogP 6.37, HBA 7, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC3(CCCC3)C2)cc1)c1ccccc1
InChIKey: XDIWZIWDNHRIFJ-VLSXRWFESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged ERalpha LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 497.68, ALogP 6.77, HBA 4, HBD 2, PSA 52.93, QED 0.3
Compound (SMILES): COC[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: BQCRMLSBGAKPFW-RTPDKIPNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Mus musculus
UniProt: Q61503
Assay: Inhibition of CD73 in mouse EMT6 cells assessed as reduction in AMP-induced ADO expression preincubated for 15 mins followed by AMP addition and measured after 1 hr by LC-MS/MS analysis
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 537.89, ALogP -0.02, HBA 12, HBD 6, PSA 201.54, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccc(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)NO
InChIKey: XNFAFZOVKHRUOL-AATRIKPKSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full length human HDAC11 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.28, ALogP 2.83, HBA 3, HBD 3, PSA 78.43, QED 0.18
Compound (SMILES): COc1ccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1S(N)(=O)=O
InChIKey: OYDJVEDDZPVNJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human carbonic anhydrase 13 by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.35, ALogP 1.97, HBA 8, HBD 1, PSA 151.45, QED 0.52