lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2ccccn12)c1ccc(Cl)cc1
InChIKey: AZKMWHRDICVYEI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18506
Assay: Modulation of rat eGFP-fused GABA-A receptor alpha4beta3delta expressed in HEK293 cells in presence of GABA by patch-clamp assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 353.83, ALogP 4.97, HBA 4, HBD 1, PSA 46.4, QED 0.56
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)CCCN3S(C)(=O)=O
InChIKey: PYGWCQMTRPAMGJ-ZDUSSCGKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 430.5, ALogP 4.26, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): Cn1c(=O)n(CCN2CCN(c3ccc(OC4CCOC4)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: KMMFUGMKQUTMNT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 mins followed by CGS-21680 addition measured after 30 mins by HTRF assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 545.6, ALogP 1.61, HBA 13, HBD 1, PSA 134.11, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)N2CC3CCC(C2)N3c2nc(N)nc3scnc23)cc1
InChIKey: IFSCQPNCDUUWSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 411.49, ALogP 2.56, HBA 8, HBD 2, PSA 109.5, QED 0.68
Compound (SMILES): Fc1ccc(Cc2ccnc3c2CC[C@@H]2CNCCN32)cc1
InChIKey: PUZQIEAXLJCDIM-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Radioligand Binding Assay: Radioligand binding assays were performed using the commercially available 5-HT2 receptor agonist [125I]DOI as the radioligand and nonspecific binding was determined in the presence of unlabeled DOI at a saturating concentration of 10 μM. Competition experiments utilized 5-HT2 receptor expressing HEK293 cell membranes obtained as described in Example 3 (15-25 μg membrane protein/well) and radioligand at final assay concentrations of 0.4 to 0.6 nM. Experiments comprised addition of 95 μL of assay buffer (20 mM HEPES, pH 7.4, 10 mM MgCl2), 50 μL of membranes, 50 μL of radioligand stock, and 5 μL of test compound diluted in assay buffer to 96-well microtiter plates, which were then incubated for 1 h at room temperature. Assay incubations were terminated by rapid filtration through PerkinElmer F/C filtration plates under reduced pressure using a 96-well Packard filtration apparatus, followed by washing three times with ice cold assay buffer. Plates were then dried at 45° C. for a minimum of 2 h. Finally, 25 μL of BetaScint scintillation cocktail was added to each well and the plates were counted in a Packard TopCount scintillation counter. In each competition study, test compounds were dosed at ten concentrations with triplicate determinations at each test concentration.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 297.38, ALogP 2.54, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(-c3ccc(=O)[nH]c3)ccc2N1C(C)=O
InChIKey: KXMYDLYGILWBMQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.48, ALogP 4.19, HBA 3, HBD 1, PSA 56.41, QED 0.73
Compound (SMILES): CN(Cc1ccccc1OCCC/C=C/C(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIKey: PRLUQZAEJIZRCO-QDEBKDIKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha LBD expressed in CHO-K1 cells by beta galactosidase enzyme fragment complement based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.48, ALogP 5.02, HBA 4, HBD 1, PSA 79.98, QED 0.37
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccc(Cl)cc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]21
InChIKey: VXPZDNJSQWTDNN-FZOAFFARSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 expressed in HEK cells assessed as inhibition of DK-PGD2-mediated attenuation of forskolin-induced intracellular cAMP accumulation preincubated for 10 mins followed by forskolin stimulation measured after 10 to 60 mins by ELISA based chemiluminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 550.96, ALogP 5.96, HBA 4, HBD 1, PSA 87.15, QED 0.46
Compound (SMILES): C/C=C(\C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CCC(=O)NCCO)C(=O)N[C@H]2CC[C@@H](OC)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)O[C@@H]1C
InChIKey: NFCQEJKKOQOJJM-TTYFGDPKSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine pancreas alpha-chymotrypsin using N-succinyl-Gly-Gly-Phe-p-nitroanilide as substrate incubated for 15 mins followed by substrate addition measured every 30 secs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1006.12
Compound (SMILES): O=C1C(c2ccccc2)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)C(c2ccccc2)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: JREVZBFUZBCAHI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 175.81 nM (pChEMBL 6.75)
Descriptors: MW 636.62, ALogP 3.73, HBA 10, HBD 0, PSA 195.18, QED 0.2
Compound (SMILES): C[C@@H]1CN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CCN1S(C)(=O)=O
InChIKey: UMLAYJWEEJPHPP-MRXNPFEDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 473.57, ALogP 2.61, HBA 6, HBD 0, PSA 97.61, QED 0.68
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC(O)CNC)C2)c1
InChIKey: FWSYQZYECHPKKP-QFYHAUMRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 543.68, ALogP 3.59, HBA 6, HBD 4, PSA 111.13, QED 0.3
Compound (SMILES): CC1(C)Cc2cc3n(c2C1)CCN(c1cccc(-c2nc(N)nc(Nc4ccc(N5CCOCC5)cc4)n2)c1CO)C3=O
InChIKey: BRZBNWZCDVBZLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility shift assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 580.69, ALogP 3.78, HBA 10, HBD 3, PSA 134.66, QED 0.31
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(CC(=O)NO)cc4)ccc3OCC)nc12
InChIKey: AFVWNFJXGSIJSF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.55, ALogP 3.31, HBA 7, HBD 3, PSA 122.13, QED 0.25
Compound (SMILES): O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2ccc(O)cc2)c1
InChIKey: QSBOZQWNPQOIPA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human VHR using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 357.37, ALogP 5.08, HBA 4, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: LGMJCNIZSXOQFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R mutant (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 509.66, ALogP 5.04, HBA 9, HBD 2, PSA 85.34, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: YYGZIDIXCKXQKP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 496.54, ALogP 3.45, HBA 5, HBD 0, PSA 94.37, QED 0.55
Compound (SMILES): Cc1ccc(Cn2c(N3CCNCC3)cc(=O)n3nccc23)cc1
InChIKey: ZEXSKJJPYRSRAY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 using H-Gly-Pro-AMC as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.4, ALogP 1.26, HBA 6, HBD 1, PSA 54.57, QED 0.79
Compound (SMILES): CCc1ccc(-c2cc(NCC3CCN(C)CC3)c3cc(OC)c(OCCCN4CCCC4)cc3n2)o1
InChIKey: PQJVPCANHLGIOZ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 506.69, ALogP 5.68, HBA 7, HBD 1, PSA 63, QED 0.34
Compound (SMILES): CN(C)C[C@H]1C2CCC(c3ccccc3)(C2)[C@H]1O
InChIKey: HGNFUCJMHJYHIN-ZTTSNEECSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Binding affinity to 6His-tagged and human KDM4B tandem TUDOR domain (916 to 1030 residues) expressed in Escherichia coli BL21(DE3)-T1R by ITC method
Measurement: Kd = 127000 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 245.37, ALogP 2.28, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: VPDBSKOWEPRFMT-DZCXQCEKSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Boc-LRR-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 1366.62
Compound (SMILES): CC[C@](C)(NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: QHMAYXWPHILNMD-KURDWIJDSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount based method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1793.2
Compound (SMILES): COC(=O)CNC(=O)NCc1ccc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)cc1C
InChIKey: XOYDUGXEXIVUAJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in HEK cells assessed as inhibition of AVP-induced intracellular calcium flux incubated for 45 mins by Indo1-AM dye based fluorescence assay relative to AVP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.51, ALogP 2.6, HBA 7, HBD 3, PSA 117.59, QED 0.5
Compound (SMILES): COc1cc2c(cc1-n1cnc3ccc(-c4ccnc5[nH]ccc45)nc31)CNC2
InChIKey: VKQMYKOSLRYFTF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of full-length N-terminal GST-fused human PKC-alpha expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 382.43, ALogP 3.58, HBA 6, HBD 2, PSA 80.65, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=[Se])Nc2ccc(F)cc2)cc1
InChIKey: WEUISFFZQUMPMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 152.3 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.28
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(C4CC4)C=C(CF)OC(N)=N3)c2)nc1
InChIKey: VKWQNQRJHNZEHZ-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 hrs by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 409.4, ALogP 3.15, HBA 6, HBD 2, PSA 113.39, QED 0.79
Compound (SMILES): CC(C)C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1C
InChIKey: RCGRIXXPKNDBJW-SFTDATJTSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of mouse CHIT1 using 4-methylumbelliferyl beta-D-N,N',N'' triacetylchitotrioside as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 446.04, ALogP 3.28, HBA 6, HBD 2, PSA 77.31, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: UZHRVXRQUPFWLS-RPXHOIECSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 855.09, ALogP 0.87, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3cccc(F)c3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: RTDNLSPSRWFNQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 452.53, ALogP 4.42, HBA 6, HBD 0, PSA 62.99, QED 0.29
Compound (SMILES): C[C@@H](c1ccc(C(F)(F)F)cc1)n1nc(CF)c2c(=O)[nH]c(O)nc21
InChIKey: IKXUQDQGFGOUFF-ZETCQYMHSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human GST-tagged PDE9A2 expressed in insect cells using FAM-labeled cGMP as substrate incubated for 60 mins measured after 1 hr by IMAP based fluorescence polarization assay
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 356.28, ALogP 2.92, HBA 5, HBD 2, PSA 83.8, QED 0.71
Compound (SMILES): CC1(C#N)CCN(c2c(C(=O)N3CCC(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: SSSZCACYCPCWIL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 448.54, ALogP 4.34, HBA 5, HBD 0, PSA 77.3, QED 0.7
Compound (SMILES): Cc1cn(C)nc1[C@H](C)Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12
InChIKey: CFNSOLJHFSOKTJ-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells measured after 1 hr by Hoechst 33258 staining based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.6, ALogP 3.34, HBA 9, HBD 2, PSA 124.08, QED 0.33
Compound (SMILES): CCC1CN(Cc2ccccc2)c2ccccc2N1C(C)=O
InChIKey: MDPLFMXUWVKPPE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 294.4, ALogP 3.84, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)c(Cl)n3n2)CC1
InChIKey: NOCRVEDBMWCMTR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human full-length p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 508.01, ALogP 0.34, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): CC(C)(O)[C@H](F)CNC(=O)C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: FQWMGYJHFABALZ-FXAWDEMLSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells by receptor transactivation assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 618.54, ALogP 4.26, HBA 5, HBD 3, PSA 106.94, QED 0.38
Compound (SMILES): O=S(=O)(Oc1ccccc1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: ZAZMBTKOZBHDGU-VOTSOKGWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 226.37 nM (pChEMBL 6.639999866485596)
Descriptors: MW 554.62, ALogP 5.83, HBA 7, HBD 3, PSA 113.29, QED 0.19
Compound (SMILES): CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(NCCc2ccncc2)C1=O
InChIKey: HOZYXSHPBXUCQW-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 461.39, ALogP 3.39, HBA 4, HBD 2, PSA 74.33, QED 0.53
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc(C)cc2)N(C)C(=O)c2ccc(=O)[nH]c2)cc1
InChIKey: GGXUSQNOFQYKLY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 3.14, HBA 4, HBD 2, PSA 91.5, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCOc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: REOZCXVKAAJOFL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-tagged human LXRalpha assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 459.34, ALogP 3.73, HBA 4, HBD 1, PSA 66.84, QED 0.71
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(CC3CCCC3)c2n1
InChIKey: MMJWZGGVKOHMPQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild-type human partial length RET (E713 to D1014 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 392.51, ALogP 2.53, HBA 8, HBD 2, PSA 83.79, QED 0.69
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(NC(=O)c5ccc(CN6CCC(N(C)C)C6)c(C(F)(F)F)c5)ccc3C)C4)cn2)CC1
InChIKey: BIMOMBRKBARWLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 799.9, ALogP 5.68, HBA 10, HBD 2, PSA 133.38, QED 0.21
Compound (SMILES): Oc1ccc(-c2cnc3cnc(-c4ccccc4)cn23)cc1
InChIKey: HRLBMFYCQTZRNE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 287.32, ALogP 3.77, HBA 4, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: IPRTVRBMOGEPMJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 550.66, ALogP 3, HBA 6, HBD 0, PSA 100.85, QED 0.48
Compound (SMILES): Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(N4CCN(C)CC4)cc(Cl)cc32)cc(C)c1F
InChIKey: JWZAQUXBYYOGFA-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells expressing wild type KRAS assessed as induction of ERK1/2 T202/Y204 phosphorylation incubated for 30 mins by In-cell Western assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 483.04, ALogP 3.66, HBA 6, HBD 1, PSA 39.57, QED 0.61
Compound (SMILES): Cc1ncccc1-c1cc(F)cc(N2C[C@H](N3CCN(c4ncccn4)CC3)CC2=O)c1
InChIKey: KRTLYJDCOZBDAH-OAQYLSRUSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 60 mins by mass spectrometry
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 432.5, ALogP 2.91, HBA 6, HBD 0, PSA 65.46, QED 0.63
Compound (SMILES): O=C([C@@H]1COCCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: WBXFAFRKSJCJRC-QFIPXVFZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.38, ALogP 4.21, HBA 4, HBD 0, PSA 36.02, QED 0.71
Compound (SMILES): Cn1cnc(-c2cnc(N)c(O[C@@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c2)c1
InChIKey: BCBOSJKHVGJHKV-VQIMIIECSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 479.43, ALogP 3.13, HBA 7, HBD 1, PSA 95.5, QED 0.55
Compound (SMILES): c1ccc2c(NCCCCC[Se]CCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: RFJOKGIIFYOSLX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BuChE assessed as enzyme-substrate-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 613.75
Compound (SMILES): CCS(=O)(=O)Nc1cnc2c(c1)-c1cn(C)c(=O)c3[nH]cc(c13)CN2c1ccc(F)cc1F
InChIKey: DQYBUJCFNSRZJP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromodomain TR-FRET binding assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 471.49, ALogP 3.62, HBA 6, HBD 2, PSA 100.09, QED 0.47
Compound (SMILES): COc1cccc(Cn2c(SCC(=O)Nc3nc4ccc(C(F)(F)F)cc4s3)nc3c(c2=O)SCC3)c1OC
InChIKey: ASNBCMDJKIZLOU-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of full-length rat GST-tagged CK1delta using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 594.66, ALogP 5.32, HBA 10, HBD 1, PSA 95.34, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2
InChIKey: AIVYZCJXXLBOGY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 = 37360 nM (pChEMBL 4.429999828338623)
Descriptors: MW 554.51, ALogP 5.37, HBA 10, HBD 5, PSA 166.89, QED 0.19
Compound (SMILES): O=[N+]([O-])c1ccc2oc3nccc(NCc4cccc(Cl)c4)c3c2c1
InChIKey: OICVFHJYMOMCRW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human GST-tagged IGF1R expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 353.77, ALogP 5.15, HBA 5, HBD 1, PSA 81.2, QED 0.4
Compound (SMILES): Fc1ccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1
InChIKey: GSZFPZYOECIGGH-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 480.45, ALogP 3.56, HBA 8, HBD 2, PSA 96.78, QED 0.4
Compound (SMILES): Clc1ccccc1-c1noc2c1CCNCC2
InChIKey: YCPQBLMFNGQJCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 248.71, ALogP 2.68, HBA 3, HBD 1, PSA 38.06, QED 0.84
Compound (SMILES): COc1ccc2ncc(CN3CCN(C(=O)C4CC4)CC3)c(N3CCC4(CC3)OCCO4)c2c1
InChIKey: JSWDZRRIXQFWQI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 466.58, ALogP 2.64, HBA 7, HBD 0, PSA 67.37, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC2
InChIKey: KYWFTRBXRYTSGP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 435.44, ALogP 5.11, HBA 4, HBD 0, PSA 48, QED 0.65
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: GYAJTVPZDIYAOY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D by ELISA
Measurement: IC50 = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 390.41, ALogP 4.94, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): O=C1Nc2ccc(OC(F)(F)F)cc2/C1=N\N(c1ccccc1)c1ccccc1
InChIKey: QGDIQJBZLPRZSM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 397.36, ALogP 5.08, HBA 4, HBD 1, PSA 53.93, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)cc1
InChIKey: JPEBHFDPUUEBJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 494.98, ALogP 4.55, HBA 8, HBD 2, PSA 91.85, QED 0.44
Compound (SMILES): CCNC(=O)c1cncc(NS(=O)(=O)c2cc(Cl)ccc2OC)c1
InChIKey: IVXGNVULOGVPQG-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 369.83, ALogP 2.29, HBA 5, HBD 2, PSA 97.39, QED 0.81
Compound (SMILES): NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cc(CCC(=O)O)ccn1
InChIKey: KEQSTBYHFUWBLB-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 393.32, ALogP 3.04, HBA 5, HBD 2, PSA 107.44, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccc(C#Cc3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: LWPABDJNWSXGPM-HZWOCANUSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT receptor in Sprague-Dawley rat thoracic aortic ring assessed as induction of contraction
Measurement: EC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 1117.36
Compound (SMILES): NCCCCCNc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: UDOUBBQTHDACPD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant wild type human FLT3 (R571 to S993 residues) expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 478.65, ALogP 4.06, HBA 9, HBD 3, PSA 106.15, QED 0.35
Compound (SMILES): COc1cccc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)n1
InChIKey: UOBBQTAFLZYTTL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 407.38, ALogP 3.82, HBA 6, HBD 1, PSA 89.89, QED 0.54
Compound (SMILES): CCC1Cc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(CC)CC6)cn5)ncc4F)cc3n2C1
InChIKey: UGRAFLUUHGUBAR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 518.62, ALogP 4.63, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): COc1ccc(-c2cncc(NS(=O)(=O)c3cc(Cl)ccc3OC)c2)cc1
InChIKey: GSJUYLFAODJCMV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 404.88, ALogP 4.22, HBA 5, HBD 1, PSA 77.52, QED 0.67
Compound (SMILES): c1csc(CNc2ccc3nsnc3c2)c1
InChIKey: VEKMOMFCKATZHF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using 3-o-methylfluorescein phosphate as substrate by fluorescence assay
Measurement: IC50 = 23920 nM (pChEMBL 4.619999885559082)
Descriptors: MW 247.35, ALogP 3.36, HBA 5, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): c1ccc(-c2n[nH]c3c2CCNCC3)cc1
InChIKey: CWCOSSAMGYKZCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 213.28, ALogP 1.76, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): NC(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: KYFVQTLQFWOEDC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.25, ALogP 2.5, HBA 2, HBD 1, PSA 52.32, QED 0.9
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C3CCNCC3)C2)c1
InChIKey: DXYLBNWMGGPYGS-KZQYXEPFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 539.69, ALogP 4.62, HBA 5, HBD 3, PSA 90.9, QED 0.4
Compound (SMILES): CCc1c2cc(C(F)(F)F)ccc2n2cc(Cc3ccccc3)[nH]c(=O)c12
InChIKey: PRCMEBOIYCUAHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full-length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 60 mins followed by substrate addition and measured after 25 mins by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.37, ALogP 4.95, HBA 2, HBD 1, PSA 37.27, QED 0.54
Compound (SMILES): CCCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: BQFXCCNHGAEHME-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 300.36, ALogP 1.28, HBA 5, HBD 2, PSA 76.02, QED 0.82
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2[nH]ncc2F)c1
InChIKey: NAXNSUPRCUTVTP-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by high throughput assay
Measurement: IC50 >= 18500 nM (pChEMBL 4.732999801635742)
Descriptors: MW 467.84, ALogP 3.6, HBA 6, HBD 3, PSA 103.37, QED 0.48
Compound (SMILES): CCCCNc1nc(N)nc2cccc(OCc3ccc(CO)cc3OC)c12
InChIKey: JKOASNLADJSLBV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.5, HBA 7, HBD 3, PSA 102.52, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCN(S(C)(=O)=O)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: OXYUFTIDAUNJGP-KEWDJMNSSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 556.66, ALogP -1.23, HBA 9, HBD 5, PSA 208.51, QED 0.19
Compound (SMILES): Cc1cc(Cl)c(COc2ccc3c(c2)OCC32CCN(CCC(=O)O)CC2)c(Cl)c1.Cl
InChIKey: PXSSIGDXYBZRJO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 450.36, ALogP 5.08, HBA 4, HBD 1, PSA 59, QED 0.67
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4n3)cc2)CC1
InChIKey: PEHQJHHHTXOGJK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.49, ALogP 3.32, HBA 6, HBD 0, PSA 77.53, QED 0.51
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3cc(C)cc(C)c3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: IWYNXYAHPBWZFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 448.56, ALogP 4.51, HBA 6, HBD 0, PSA 62.99, QED 0.3
Compound (SMILES): COc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: NZMAVPMPPORZNT-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta type (unknown origin) by Ambit kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.33, ALogP 2.09, HBA 5, HBD 2, PSA 93.21, QED 0.88
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc2c1OCCO2
InChIKey: NNVKSALIQZOGHN-YLJYHZDGSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki > 7900 nM (pChEMBL 5.1020002365112305)
Descriptors: MW 479.53, ALogP 2.13, HBA 8, HBD 1, PSA 102.86, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: LPZMPIQUFFANFR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 mins followed by CGS-21680 addition measured after 30 mins by HTRF assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 489.54, ALogP 1.45, HBA 12, HBD 1, PSA 124.88, QED 0.38
Compound (SMILES): Nc1nc2[nH]c(CCC#Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc3)cc2c(=O)[nH]1
InChIKey: VKYMIASYZYDIRX-HNNXBMFYSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 452.43, ALogP 0.26, HBA 7, HBD 6, PSA 204.15, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WUQYIVUPNJNGIT-SDNWHVSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 109.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.48, ALogP 4.06, HBA 4, HBD 3, PSA 74.25, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1
InChIKey: BQFJIAVSQQVSTN-LOSJGSFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 481.52, ALogP 6.08, HBA 4, HBD 1, PSA 56.15, QED 0.33
Compound (SMILES): CCc1nn2c(C)cc(C)nc2c1Cc1ccc(CCCC2(O)CCNCC2)cc1
InChIKey: MMOIWXGERBDGKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 406.57, ALogP 3.94, HBA 5, HBD 2, PSA 62.45, QED 0.62
Compound (SMILES): COc1ccc(CN2C(=O)C(c3cccc4ccccc34)Oc3ccccc32)cc1
InChIKey: HUBVEYIKTCVXBH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His-tagged GSK3beta using GS-2 peptide as substrate in presence of [33P]gamma-ATP after 15 mins by microbeta counting method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 395.46, ALogP 5.52, HBA 3, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(NCC4CCOCC4)nc32)c1
InChIKey: CTJVNYMXWRXBKI-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 508.51, ALogP 4.56, HBA 8, HBD 3, PSA 105.57, QED 0.3
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1CCC(c2ccccc2)CC1)N1CCN(C(=O)C2CC2)CC1
InChIKey: INXXRSNYXBXNJI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 486.59, ALogP 4.45, HBA 4, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(C[C@@H](O)c3ccc(-n4cncn4)cc3)c([N+](=O)[O-])c2)cn1
InChIKey: VKAISUQVURBGLZ-HXUWFJFHSA-N
Target: VP1 capsid protein (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q7T664
Assay: Inhibition of Rhinovirus B70 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.4, ALogP 2.85, HBA 8, HBD 1, PSA 111.9, QED 0.4
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)ncc3F)cc2n1C(C)C
InChIKey: HLOKDQHOCMHLLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 7.58 nM (pChEMBL 8.119999885559082)
Descriptors: MW 493.52, ALogP 3.68, HBA 8, HBD 2, PSA 109.06, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(Cn2ccc(NC(=O)Cc3ccc(N(C)C)cc3)n2)cc1
InChIKey: AMXSWGRIUVSMFM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.48, ALogP 3.14, HBA 5, HBD 2, PSA 79.26, QED 0.65
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N[C@H](Cc2ccc(O)cc2)C(=O)O)CC1
InChIKey: IVZNWJUHDBLKKT-NDDXJGTKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human C-terminal FLT3 ITD mutant (571 to 993 residues) after 90 mins by mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 563.66, ALogP 5.95, HBA 8, HBD 4, PSA 135.52, QED 0.17