lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(NCc2ccccc2)c2c(n1)[nH]c1cc(Cl)c(O)cc12
InChIKey: PAYCRDSPPPKSMH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 339.79, ALogP 3.66, HBA 5, HBD 4, PSA 99.85, QED 0.46
Compound (SMILES): CC1C=C(c2ccnc(N3CCn4c5c(c(F)c4C3=O)CCCC5)c2CO)C=C(Nc2ccc(N3CCN(C4COC4)CC3)cc2)C1=O
InChIKey: YSUUPSXLFWGIAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 652.77, ALogP 4.17, HBA 9, HBD 2, PSA 103.17, QED 0.39
Compound (SMILES): C=CC(=O)N1C[C@@H](C)C[C@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: TVXJKTOQQYIZSA-QWRGUYRKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 1.79, HBA 4, HBD 2, PSA 73.91, QED 0.84
Compound (SMILES): O=C1Cc2cc(Nc3ncncc3Cl)ccc2N1
InChIKey: XGLOINXVRYWOSM-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to captured wild-type human biotinylated Avi-tagged BCL6 BTB domain (5 to 129 amino acid residues) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 260.68, ALogP 2.37, HBA 4, HBD 2, PSA 66.91, QED 0.87
Compound (SMILES): CC(=O)c1ccc(O[C@H]2CN[C@H](C(=O)O)C2)c(C(=O)O)c1
InChIKey: KAZFDFAPKWRBAV-KOLCDFICSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 293.28, ALogP 0.78, HBA 5, HBD 3, PSA 112.93, QED 0.69
Compound (SMILES): O=C1CCc2cc3cc(c2N1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: GHUUAHYHOFNSRK-BCGROGQWSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 496.96, ALogP 2.92, HBA 9, HBD 3, PSA 113.25, QED 0.44
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(NC(=N)N)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VYNOCVBZSICRML-IBIYWHNXSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 2190.67
Compound (SMILES): CCc1nc(N)cc(C)c1-c1cccc2c(C)c(CCC(=O)NC)[nH]c12
InChIKey: XUNJGGRYUJRMES-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interval for 15 mins by FRET assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 350.47, ALogP 3.67, HBA 3, HBD 3, PSA 83.8, QED 0.66
Compound (SMILES): CN1CCC(Cn2nc(Oc3cccc(Cl)c3)c3c(N)ncnc32)CC1
InChIKey: OWAHNIJXSIARTN-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 372.86, ALogP 3.2, HBA 7, HBD 1, PSA 82.09, QED 0.76
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(NC(=O)c4ccc(N(C)CCN(C)C)cc4)n[nH]c3c2)c1F
InChIKey: CGBKLNITKCQKHO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 479.53, ALogP 4.77, HBA 5, HBD 2, PSA 73.49, QED 0.38
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4F)nc3C2=O)COc2ccccc21
InChIKey: ZXYFXJRABKXBRK-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 420.44, ALogP 2.49, HBA 5, HBD 0, PSA 67.67, QED 0.65
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(-c3cnco3)ncn1-2
InChIKey: RJBGLIPDAQINLT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human GABAA alpha3beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 350.38, ALogP 3.86, HBA 5, HBD 0, PSA 56.21, QED 0.52
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(CS(C)(=O)=O)ccc1Oc1ccc(F)cc1F
InChIKey: HPRBEXIMLXMSQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 449.48, ALogP 4.07, HBA 6, HBD 0, PSA 74.6, QED 0.54
Compound (SMILES): CCCCCCCCc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: LMMAVMZZODSHEJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]-S1P from human S1P1 receptor expressed in CHO cell membranes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 303.45, ALogP 4.11, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): COc1ccc(F)cc1C1CC1CNC1CC1.Cl
InChIKey: TULWIYPRYGAHAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 235.3, ALogP 2.69, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): O=C(Nc1cc(F)c(F)c(F)c1)c1cc(NN2CCOCC2)c(Cl)cc1Cl
InChIKey: MAWJQZYKGLQWMB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.22, ALogP 4.32, HBA 4, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): CCCCCCc1c(C(=O)c2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C
InChIKey: QYBXSAOPBWBEIA-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 397.9, ALogP 5.88, HBA 3, HBD 1, PSA 59.3, QED 0.38
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: IJVURLAGVRYBGS-WUXKFAKNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 784.92, ALogP 0.33, HBA 8, HBD 9, PSA 265.17, QED 0.07
Compound (SMILES): Cc1cc2ccc(Cl)cc2n1-c1cnn(C)c1
InChIKey: MSVDDIKMRPUQGQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.71, ALogP 3.33, HBA 3, HBD 0, PSA 22.75, QED 0.64
Compound (SMILES): CC(=O)N1C[C@@H](C)N(c2cc(F)cc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)[C@@H](C)C1
InChIKey: ZRJKXNSIGPWKSF-HDICACEKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 532.62, ALogP 3.78, HBA 9, HBD 1, PSA 106.81, QED 0.43
Compound (SMILES): Cc1nnc2c(Nc3cccc(CNC(=O)c4ccccc4)c3)nc3ccccc3n12
InChIKey: ZHIYOELFQKBEGS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1-BD2 (unknown origin) using tetraacetylated histone peptide as substrate after 2 hrs by alphascreen assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 408.47, ALogP 4.26, HBA 6, HBD 2, PSA 84.21, QED 0.45
Compound (SMILES): O=C(NCCc1nccs1)c1cnc2c(O)cccc2c1
InChIKey: VJCLLYAOFXZPKC-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 299.36, ALogP 2.37, HBA 5, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: POYJJGBBXYWWNI-OAQYLSRUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 528.45, ALogP 6.01, HBA 6, HBD 3, PSA 105.24, QED 0.35
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CC4)c23)CC1
InChIKey: ACCWNNFALZQFLO-JOCQHMNTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 299.42, ALogP 3.12, HBA 4, HBD 2, PSA 56.84, QED 0.91
Compound (SMILES): COc1ccccc1CN(C)CCCN1C(=O)c2ccccc2C1=O
InChIKey: SEOXRGYGGLGOET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 338.41, ALogP 2.81, HBA 4, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(C=O)cc2)cc1
InChIKey: SPTHBKSVUFKEPI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 295.38, ALogP 3.73, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): CSc1nc(NCc2ccccc2)c2ccn(Cc3ccc(F)cc3)c2n1
InChIKey: RENHBYHXMSFCBW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant full length N-terminal His6-tagged Src expressed in Sf21 cells using KVEKIGEGTYGVVYK as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.48, ALogP 4.95, HBA 5, HBD 1, PSA 42.74, QED 0.38
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3nnn(C(C)c4ccc5ncc(-c6cnn(C)c6)cc5c4)c3n2)cc1F
InChIKey: RAVMWJGQBAWVDP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 507.53, ALogP 3.95, HBA 9, HBD 1, PSA 116.3, QED 0.38
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(NC(C)=O)cc2)c(C(F)(F)F)c1
InChIKey: RZBDFIQBDYOXHY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 366.34, ALogP 3.6, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3ccc(Cl)cc3c2=O)c1
InChIKey: SIWWMODURFPENN-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 by stopped flow CO2 hydration assay
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): COC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIKey: RJDGJBQHQLDKNJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by HRE dual-luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 425.57, ALogP 5.98, HBA 4, HBD 1, PSA 64.63, QED 0.4
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(F)c([N+](=O)[O-])c1)C(=O)O
InChIKey: SOUDJAGEISDWBV-YMNIQAILSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 336.21, ALogP 0.8, HBA 6, HBD 4, PSA 163.99, QED 0.32
Compound (SMILES): Cc1nc(Cc2cccc(C(F)(F)F)c2)sc1-c1ccc(C(N)=O)cc1
InChIKey: XBIRGIYEUVPVPX-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 376.4, ALogP 4.83, HBA 3, HBD 1, PSA 55.98, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2c(Cl)ccc(OC)c2Cl)cn1
InChIKey: BDJVVYZTOWDIGH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.75, ALogP 5.89, HBA 6, HBD 2, PSA 85.37, QED 0.39
Compound (SMILES): CN1CCC(COCc2cccnc2)C1
InChIKey: KBEXQZRYHCKIIV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 206.29, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): CN(C/C=C/c1ccccc1Cl)Cc1cccc2cc[nH]c12.Cl
InChIKey: WDTPUQUOPDQTIQ-SZKNIZGXSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.83, ALogP 4.97, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(NC(=O)CBr)cc3)n2)c1
InChIKey: ZWMAQZANWPPLEY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 507.35, ALogP 3.92, HBA 7, HBD 2, PSA 111.03, QED 0.37
Compound (SMILES): Cc1nccnc1NC1=NC[C@@]2(CN3CCC2CC3)O1
InChIKey: CEFNFRDRECRSSF-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): Cc1cc(Nc2nc(N3CCC(N)CC3)nc3ccc(Cl)cc23)n[nH]1
InChIKey: GTSYNZQUSJHHQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain using coumarin and fluorescein-labeled ser/thr19 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 1891 nM (pChEMBL 5.71999979019165)
Descriptors: MW 357.85, ALogP 2.99, HBA 6, HBD 3, PSA 95.75, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: KAOLALHCOGPKHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 344.39, ALogP 1.48, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): O=C1C=CC(=O)C(C2CCCC2)=C1
InChIKey: PJCSMJIVMXDABQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectroscopy
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 176.21, ALogP 1.81, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1CN1CCNCC1
InChIKey: WACSLJSCYBMPMF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 478.95, ALogP 4.7, HBA 6, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): Cc1cc(=O)oc2cc(OCCN3CCCCC3)ccc12
InChIKey: HXLHJAZHIGHCJV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 287.36, ALogP 2.97, HBA 4, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(CNC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)cn1
InChIKey: MJWLKDRLCVWYAZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 476.54, ALogP 4.58, HBA 6, HBD 5, PSA 147.47, QED 0.33
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(Cc2ccccc2)CC1
InChIKey: RYRTVXCXZPFWGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 363.51, ALogP 3.17, HBA 3, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cn2cc(-c3ccccc3)nc12)c1ccc(F)cc1
InChIKey: AMUGMOHHGIKTMV-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 408.44, ALogP 5.45, HBA 4, HBD 1, PSA 59.29, QED 0.43
Compound (SMILES): CCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(C)c1=O
InChIKey: JETBSSPMELSASH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 359.43, ALogP 2.37, HBA 5, HBD 3, PSA 100.43, QED 0.52
Compound (SMILES): N#Cc1cnn2ccc(NC(=O)CCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: MBMINXDPXIMQPF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 457.37, ALogP 4.05, HBA 6, HBD 1, PSA 76.67, QED 0.6
Compound (SMILES): CC(C)n1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1
InChIKey: SGGQLVSCPDXQCB-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 426.52, ALogP 4.46, HBA 6, HBD 2, PSA 84.73, QED 0.43
Compound (SMILES): CC(C)(C)CCOc1cccc2occ(CN(CCO)C(=O)Cc3ccccc3)c(=O)c12
InChIKey: NSAYIOTYRLTCCG-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.54, ALogP 4.17, HBA 5, HBD 1, PSA 79.98, QED 0.54
Compound (SMILES): CCOc1n[nH]c2ncnc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12
InChIKey: VDRMWPDDONONGM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.24, ALogP 2.86, HBA 6, HBD 2, PSA 109.86, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]ncc3c2)c1F)c1cccc(Cl)c1
InChIKey: MJHHCYZQVTXFMN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 444.85, ALogP 4.09, HBA 4, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): O=c1c(-c2cccc([N+](=O)[O-])c2)nc2ccccc2n1Cc1ccc2ccccc2c1
InChIKey: UNELOQPSWGBUNE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 407.43, ALogP 5.17, HBA 5, HBD 0, PSA 78.03, QED 0.3
Compound (SMILES): COc1ccc(Nc2nnc(-c3c[nH]c4ccccc34)o2)cc1
InChIKey: HXMQKCGVPBOQSJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotinylated Bim peptide binding to His-tagged Bcl-2 (unknown origin) preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 29050 nM (pChEMBL 4.539999961853027)
Descriptors: MW 306.33, ALogP 3.97, HBA 5, HBD 2, PSA 75.97, QED 0.6
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(C(N)=O)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: DEHOOGQJQMRJJL-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 450.43, ALogP 0.5, HBA 6, HBD 3, PSA 136.28, QED 0.47
Compound (SMILES): c1ccc(Cc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: TTYIQLBORHNPNQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 368.48, ALogP 4.61, HBA 4, HBD 1, PSA 42.74, QED 0.57
Compound (SMILES): CCCCCNC(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)c1nnnn1-c1ccc(OCc2ccc(Br)cc2)cc1
InChIKey: PDHIXESMZKXDQO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 623.94, ALogP 6.71, HBA 7, HBD 3, PSA 117.95, QED 0.13
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCOc1nc2cc(C(=O)O)ccc2c2cnccc12)C(=O)O
InChIKey: KHRLOELRHBIZOL-VABKMULXSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 713.65, ALogP 0.77, HBA 11, HBD 8, PSA 308.81, QED 0.06
Compound (SMILES): CN1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: YLWXBMKGZWALKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 229.33, ALogP 1.92, HBA 2, HBD 1, PSA 22.27, QED 0.85
Compound (SMILES): CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5cccc(C(F)(F)F)c5)c4)cnc3c2)cn1
InChIKey: NQRIOYUQXAMKEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 548.57, ALogP 5.12, HBA 7, HBD 1, PSA 90.68, QED 0.28
Compound (SMILES): NC(=O)c1cccn2c(-c3cccnc3)cnc12
InChIKey: WEFADYMRJJMXCA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 238.25, ALogP 1.5, HBA 4, HBD 1, PSA 73.28, QED 0.73
Compound (SMILES): COc1cc(=O)n(C)cc1-c1cc(NS(C)(=O)=O)ccc1Oc1ccccc1
InChIKey: RHNWTJMCFPHSQX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 400.46, ALogP 3.22, HBA 6, HBD 1, PSA 86.63, QED 0.69
Compound (SMILES): CC1(C)CCc2sc(NC(=S)NC(=O)c3ccccc3)c(C(=O)O)c2C1
InChIKey: NZZNWVHVNDSNKZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 388.51, ALogP 4.09, HBA 4, HBD 3, PSA 78.43, QED 0.69
Compound (SMILES): C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)nn1
InChIKey: CDZBTYDPRJJUHI-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 435.98, ALogP 3.02, HBA 6, HBD 0, PSA 69.64, QED 0.73
Compound (SMILES): CCOc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cn1
InChIKey: LFWYTNFEDRUBES-JPYJTQIMSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 422.53, ALogP 3.21, HBA 7, HBD 3, PSA 120.56, QED 0.56
Compound (SMILES): Cc1cc(S(=O)(=O)C2CC2)cc(=O)n1[C@@H](CC1CCOCC1)C(=O)Nc1ncc(Cl)s1
InChIKey: YBIVAGQMDSTSQA-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 486.02, ALogP 3.2, HBA 8, HBD 1, PSA 107.36, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)NCC1NCCc2ccccc21
InChIKey: AAKKIGLXYOMAHQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 296.37, ALogP 2.31, HBA 3, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: ALIJUTVMFDPNGQ-IFLLZMBLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1070.4
Compound (SMILES): Cl.Cl.O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(CCOc3nc(C5CC5)nc5c3CCC5)CCO4)cc2)cc1
InChIKey: JUQNXJNIPVJXHV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 625.81, ALogP 6.67, HBA 7, HBD 1, PSA 94.01, QED 0.23
Compound (SMILES): CCCC[S@@+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: LCYAYKSMOVLVRL-HHHXNRCGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 412.61, ALogP 6.18, HBA 5, HBD 1, PSA 61.97, QED 0.38
Compound (SMILES): Cl.NC1=NC2(CCCC2)N(OCCCCOc2cccc(C(=O)/C=C/c3ccccc3)c2)C(N)=N1
InChIKey: UZCIXRABRXZDCG-IERUDJENSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF to THF measured every 30 secs for 6 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 461.57, ALogP 3.89, HBA 8, HBD 2, PSA 115.53, QED 0.32
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5ccc(F)cc5)ncnc43)C2)n1
InChIKey: NSEKTECTEUZVNV-HDICACEKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 431.48, ALogP 3.41, HBA 7, HBD 2, PSA 97.62, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MZCJQCUNQFZSCL-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 by stopped flow CO2 hydration assay
Measurement: Ki = 1771 nM (pChEMBL 5.75)
Descriptors: MW 464.59, ALogP 2.68, HBA 5, HBD 2, PSA 95.74, QED 0.56
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(OC(F)(F)F)cc5)C4)c3)nc2n(CCC)c1=O
InChIKey: XGLWAEJPNGOAHI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 559.55, ALogP 3.52, HBA 9, HBD 1, PSA 120.04, QED 0.34
Compound (SMILES): O=S(=O)(c1cc(Cl)cc(Cl)c1)c1cnc2cc(F)ccc2c1-c1cccc(F)c1
InChIKey: NIFIYHDIVJVLJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical membranes after 60 mins
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 450.29, ALogP 6.32, HBA 3, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): CCc1nnc(-c2cc(-c3ccc4[nH]ccc4c3)cnc2N)o1
InChIKey: UGARPHVVHDGYGO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus preincubated for 30 mins followed by fluorescein-LRRKtide substrate addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 305.34, ALogP 3.42, HBA 5, HBD 2, PSA 93.62, QED 0.6
Compound (SMILES): CCCCNc1nc(N)nc(C)c1C
InChIKey: NDPHLXRLJFNHMY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 194.28, ALogP 1.89, HBA 4, HBD 2, PSA 63.83, QED 0.72
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2SC(F)(F)F)c(CO)c1
InChIKey: KVFMBXQGPJRDLB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 5911 nM (pChEMBL 5.230000019073486)
Descriptors: MW 386.39, ALogP 4.39, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): O=C(c1ccccc1F)N1CCc2oc(-c3ccc(F)cn3)nc2C1
InChIKey: PMHTZCMZCDABKL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 2 mins followed glutamate addition measured by fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 341.32, ALogP 3.21, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): CCN(Cc1cccs1)C(=O)CCc1ccc(C)cc1
InChIKey: JZNKOLIQDABMIX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 287.43, ALogP 4.04, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): COc1ccc2ncc(/C=C/c3cccc(C(F)(F)F)c3)n2n1
InChIKey: JNNGGJDFTJICDZ-AATRIKPKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.29, ALogP 3.93, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): COc1cccc(-c2cc(-n3cc(CNCC4CCCCC4)c4ccc(F)cc43)ccn2)c1
InChIKey: MDKNOMUATKMYAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Allosteric inhibition of recombinant human N-terminal GST-tagged WNK1 catalytic domain (1 to 491 residues) expressed in baculovirus expression system using fluorescein-labeled OSR1 peptide as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 443.57, ALogP 6.51, HBA 4, HBD 1, PSA 39.08, QED 0.35
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)c(C)c4)c32)ccc1Cl
InChIKey: QVNOKSZKIRNRIF-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 545.48, ALogP 8.53, HBA 4, HBD 0, PSA 27.05, QED 0.23
Compound (SMILES): CCC(=O)NCc1cccc(Nc2nc3ccccc3n3c(C)nnc23)c1
InChIKey: KURQNXAYRCCOJU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1-BD2 (unknown origin) using tetraacetylated histone peptide as substrate after 2 hrs by alphascreen assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.42, ALogP 3.36, HBA 6, HBD 2, PSA 84.21, QED 0.57
Compound (SMILES): c1c2c(cc3c1OCO3)CNCC2
InChIKey: JHLDJOBIUVJSTG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha-2A receptor (unknown origin)
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 177.2, ALogP 1.06, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): CNCCN(C)Cc1ccc(-c2ccc(OC(F)(F)F)cc2)o1.Cl
InChIKey: XSTHNDARGPGYOF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human N-terminal GST-tagged PRMT1 (2 to end residues) expressed in baculovirus infected Sf9 insect cells using biotinylated histone H4 peptide as substrate preincubated for 15 mins followed by substrate/[3H]-SAM addition measured after 60 mins by microbeta liquid scintillation counting analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 328.33, ALogP 3.5, HBA 4, HBD 1, PSA 37.64, QED 0.84
Compound (SMILES): OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: RZMQTPWDGUYZLW-MQFIMZJJSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-1 expressed in Escherichia coli XL1 blue by competitive fluorescence polarization assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 680.71, ALogP 0.52, HBA 16, HBD 6, PSA 201.26, QED 0.13
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIKey: NTYRLAGPFKYADV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 435.98, ALogP 3.02, HBA 6, HBD 0, PSA 69.64, QED 0.73
Compound (SMILES): CC[C@@H](CNc1cc(OC)cc2cccnc12)NC1CCCCC1
InChIKey: BQBNRUUEFJVRMO-INIZCTEOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 327.47, ALogP 4.36, HBA 4, HBD 2, PSA 46.18, QED 0.79
Compound (SMILES): CCCOc1cncc2nnc(-c3c[nH]nc3-c3ccc(C)cc3)n12
InChIKey: IDKCTZSTQZECQU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 297.8 nM (pChEMBL 6.53000020980835)
Descriptors: MW 334.38, ALogP 3.28, HBA 6, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): CCc1ccc(C#Cc2c3n(c4ncnc(N)c24)CCCC3)cc1
InChIKey: BEELSGQNURVWFQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant RET (unknown origin) using poly (Glu,Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 316.41, ALogP 3.31, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): C[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccccn1
InChIKey: WPAHVUADNLXSOM-SNVBAGLBSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of KMO (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 346.77, ALogP 4.03, HBA 5, HBD 1, PSA 85.45, QED 0.72
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)Nc1ccn2nccc2c1
InChIKey: PELJKMLXUPTOKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 432.36, ALogP 4.18, HBA 5, HBD 1, PSA 52.88, QED 0.64
Compound (SMILES): CCCCNc1nc(N)nc2ccn(Cc3ccncc3)c12
InChIKey: GJGJBVGXOBHHEM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 296.38, ALogP 2.67, HBA 6, HBD 2, PSA 81.65, QED 0.68
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc12
InChIKey: FKONMHGNDAFPBS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 386.34, ALogP 2.65, HBA 8, HBD 0, PSA 140.51, QED 0.29
Compound (SMILES): COC(=O)C1=C(Nc2ccc(F)cc2F)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: BYMAWRFWNZGBIP-CHHVJCJISA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 397.34, ALogP 3.28, HBA 6, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(N)cc2)cc1
InChIKey: GGCKGIBCZNJOCD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 282.39, ALogP 3.5, HBA 2, HBD 2, PSA 55.12, QED 0.85