lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(F)c(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: ROCSAJYXCABZPT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.39, ALogP 3.86, HBA 5, HBD 0, PSA 52.39, QED 0.67
Compound (SMILES): O=C(O)Cc1cc(F)ccc1NC(=O)c1cccc(-c2ccc(Cl)c(O[C@@H]3CCCNC3)c2F)c1
InChIKey: DVMBOXLPRVXDNY-LJQANCHMSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 500.93, ALogP 5.3, HBA 4, HBD 3, PSA 87.66, QED 0.41
Compound (SMILES): N[C@@H]1CN(c2nc3cc(F)ccc3n2Cc2ccc(Cl)cn2)CCC1(F)F
InChIKey: NTBGMDVYEDDYJR-MRXNPFEDSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 channel transfected in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 395.82, ALogP 3.44, HBA 5, HBD 1, PSA 59.97, QED 0.74
Compound (SMILES): CCCCNNC(=O)/C=C/c1ccccc1
InChIKey: FKXZPVNTHKXRQT-MDZDMXLPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 294.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 218.3, ALogP 2.12, HBA 2, HBD 2, PSA 41.13, QED 0.44
Compound (SMILES): COC(c1c(F)cccc1Cl)c1c[nH]c2ncc(-c3c(C)noc3C)cc12
InChIKey: XCTQRWHKMNPRRL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC fluorogenic substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.83, ALogP 5.36, HBA 4, HBD 1, PSA 63.94, QED 0.51
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)c4cccs4)C(C)(C)C)cc3F)c2cc1OC
InChIKey: KSCIZAGPQSTRGF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 32.74 nM (pChEMBL 7.489999771118164)
Descriptors: MW 538.6, ALogP 6.46, HBA 8, HBD 1, PSA 95.98, QED 0.26
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCCC(NS(C)(=O)=O)C3)cc2)nc2sccc12
InChIKey: WVWGTOGGUMSNSD-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 8519 nM (pChEMBL 5.070000171661377)
Descriptors: MW 574.73, ALogP 5.9, HBA 9, HBD 2, PSA 120.24, QED 0.25
Compound (SMILES): CC(C)N(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)C(=O)c1ccccc1
InChIKey: HELWYWUXDYKBMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 434.41, ALogP 5.06, HBA 3, HBD 0, PSA 26.79, QED 0.61
Compound (SMILES): CC(SC12CC3CC(CC(C3)C1)C2)C(N)=O
InChIKey: MPVBDUNOABQJKU-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 239.38, ALogP 2.56, HBA 2, HBD 1, PSA 43.09, QED 0.82
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(Cl)c(Cl)c1
InChIKey: AVCUCBRQWKTIQP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK-Blue IL-6 cells assessed as secreted embryonic alkaline phosphatase reporter gene expression measured after 20 hrs by microplate reader
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.14, ALogP 3.61, HBA 5, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): CCCC#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: UQVZHAXDYLQVSK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 596.68, ALogP 5.31, HBA 7, HBD 2, PSA 128.17, QED 0.25
Compound (SMILES): C[C@H](C(=O)N[C@@H](C(=O)NCc1ccon1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: QCEKXONMPLNACV-MHECFPHRSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 447.54, ALogP 4.13, HBA 5, HBD 2, PSA 93.46, QED 0.49
Compound (SMILES): O=c1[nH]ncc(N2CCc3c(ncnc3Oc3ccc(F)cc3C(F)(F)F)C2)c1Cl
InChIKey: IQFZADSTVFSHDX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293-T-REx cells assessed as decrease in riluzole-induced calcium response preincubated for 5 min followed by riluzole stimulation by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 441.77, ALogP 3.73, HBA 6, HBD 1, PSA 84, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: CILVUOOQFLUJEP-XMJZAQSYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 3538.04
Compound (SMILES): Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1CCF
InChIKey: JZNCTHXRJNCVJY-WPRPVWTQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 290.3, ALogP 1.29, HBA 4, HBD 2, PSA 91.5, QED 0.89
Compound (SMILES): Cc1cc(/C=N/O)c(O)c(CNc2ccc(Cn3cncn3)cc2)c1
InChIKey: MSTUXHHGHKBRJQ-LSFURLLWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of paraoxon-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's method
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 337.38, ALogP 2.76, HBA 7, HBD 3, PSA 95.56, QED 0.37
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2cccnc2OC)CC1
InChIKey: WORWGXFYNYYZQL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 422.49, ALogP 3.15, HBA 8, HBD 0, PSA 77.02, QED 0.56
Compound (SMILES): Cc1nc(C)c(-c2cc([C@@H](C)c3ccccc3)[nH]n2)s1
InChIKey: BUFWVGVUFJNORA-JTQLQIEISA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant wild-type human COMT expressed in Escherichia coli BL21 using 4-nitrocatechol-Alexa488 as substrate in presence of cofactor SAM preincubated for 1 min followed by substrate addition and measured every 60 sec up to 180 times by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 283.4, ALogP 4.3, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): COc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2ccccc2)n3C)c1
InChIKey: NPMYXZKJVVCHPA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 469.95, ALogP 4.7, HBA 6, HBD 2, PSA 89.43, QED 0.43
Compound (SMILES): Cc1cc(C(=O)NS(C)(=O)=O)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: DBIWVUQOUFOQDI-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 458.46, ALogP 2.4, HBA 7, HBD 1, PSA 101.49, QED 0.71
Compound (SMILES): COc1ccc(-c2cnc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: PXHUYCWEZYIHHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 289.31, ALogP 2.45, HBA 5, HBD 0, PSA 65.49, QED 0.79
Compound (SMILES): Cc1ncc(-c2ccc3cnc(NC(=O)C4(F)CC4)cc3c2)n1C
InChIKey: JDBSMBPIDCBURU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 324.36, ALogP 3.38, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCCCc1nn(-c2nc(N)c3c(n2)NC(=O)C3(C)C)c2ccc(Cl)cc12
InChIKey: HERQFRFCBTWQEV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 384.87, ALogP 3.62, HBA 6, HBD 2, PSA 98.72, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cnn(C[C@](C)(O)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c2)cc1
InChIKey: UGHKAGADCYVQFE-VWLOTQADSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1153 nM (pChEMBL 5.940000057220459)
Descriptors: MW 529.52, ALogP 5.18, HBA 7, HBD 3, PSA 129.27, QED 0.4
Compound (SMILES): CCOc1cc(Oc2ccnc(OC)c2)cc2c1nc(COc1cccc(C(=O)O)c1)n2C
InChIKey: HKQNTFVDFCBUDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.46, ALogP 4.45, HBA 8, HBD 1, PSA 104.93, QED 0.4
Compound (SMILES): CCn1nc(C(C)(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)n2)cs1
InChIKey: VKWJKRQZZMETTI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 437.57, ALogP 4.97, HBA 9, HBD 1, PSA 82.68, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(CC2OC(=O)c3cc(OC)c(OC)cc32)cc1O
InChIKey: VIIHNACZVMZAST-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 371.43, ALogP 3.71, HBA 6, HBD 1, PSA 68.23, QED 0.75
Compound (SMILES): CC1(C)Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIKey: QIMVRHMVKAJIDE-QHCPKHFHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (282 to 595 residues) expressed in baculovirus infected insect cells incubated for 1 hrs by TR-FRET Lanthascreen assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 490.55, ALogP 4.7, HBA 5, HBD 2, PSA 60.08, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C)CCCC5)n3)cn2)cn1
InChIKey: ZTICKQFOQSFKTH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.5, ALogP 4.06, HBA 8, HBD 1, PSA 73.45, QED 0.57
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3c(cnn3C)c2)n1
InChIKey: TVJUAWATEKXUSU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38alpha expressed in Escherichia coli assessed as incoporation of [33]Pi after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 412.47, ALogP 5.09, HBA 5, HBD 2, PSA 71.42, QED 0.42
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(F)cc2)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIKey: VSHBFJHTPOQFAD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 507.64, ALogP 5.2, HBA 6, HBD 3, PSA 82.42, QED 0.32
Compound (SMILES): Cc1nnc2n1-c1ccccc1N(c1ccc(Cl)cc1)C(C)C2
InChIKey: FWCVHMXAVQAKLN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/FLAG-tagged BRD4 BD1 (unknown origin) using histone H4-TetraAcetylated-biotin peptide as substrate incubated for 20 mins by AlphaLISA assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 324.81, ALogP 4.31, HBA 4, HBD 0, PSA 33.95, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(OCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: KJSFNQGLVXQNCV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 4.25, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): Cc1ccc(/N=N/c2c(O)ccc3cccc(N)c23)cc1S(N)(=O)=O
InChIKey: BCOIRAUGDBPHHI-QZQOTICOSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using glutathione and methylglyoxal as substrates preincubated for 15 mins followed by enzyme addition by double beam UV-vis spectrophotometric method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 356.41, ALogP 3.5, HBA 6, HBD 3, PSA 131.13, QED 0.49
Compound (SMILES): O=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1ccccc1Cl
InChIKey: RCCFIMHYOFIWHJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 335.79, ALogP 4.09, HBA 3, HBD 1, PSA 50.68, QED 0.61
Compound (SMILES): C=CC(=O)N1CCN(CCn2cc(-c3cc(OC)cc(OC)c3)c3cnc(NC)nc32)CC1
InChIKey: SHXCKTFVVUIWBN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using poly (Glu, Tyr)4:1 as substrate incubated for 20 mins followed by [33P]-ATP addition and measured after 120 mins by radiometric hotspot assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.54, ALogP 2.49, HBA 8, HBD 1, PSA 84.75, QED 0.53
Compound (SMILES): Cc1cc2nc(N[C@@H]3CCOC3)c(N3CCC(Oc4ccc(OC(F)F)cc4F)CC3)nc2cn1
InChIKey: QXXBLWFLRXPUNW-OAHLLOKOSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 489.5, ALogP 4.32, HBA 8, HBD 1, PSA 81.63, QED 0.53
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N4CC(CN(C)C)C4)CC3)nc12
InChIKey: WREGRCIAYPRPNU-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in SFT accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 499.56, ALogP 3.27, HBA 7, HBD 1, PSA 78.01, QED 0.68
Compound (SMILES): CCN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3oc2c1)Cc1ccc(OC(=O)NCCCl)cc1
InChIKey: XYXZIRLTUWVAHS-UHFFFAOYSA-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 substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 567.08, ALogP 6.44, HBA 7, HBD 2, PSA 101.24, QED 0.1
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1cccc(Br)c1)c1ccc2ccccc2c1
InChIKey: CVNMEGDKYDEZEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 449.39, ALogP 5.53, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1cccc(CN2CCCC2)c1
InChIKey: TZMWOPWRWDKYSF-MYDTUXCISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 543.55, ALogP 3.48, HBA 8, HBD 2, PSA 106.43, QED 0.49
Compound (SMILES): NCC(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: XOAGCYKWPOLCJD-UFTMZEDQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 616.72, ALogP 0.79, HBA 6, HBD 8, PSA 213.06, QED 0.07
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc(O)cc2)cc1
InChIKey: RPSWVYJBJOFOQX-BNVHBBAMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 718.82, ALogP 5.91, HBA 8, HBD 5, PSA 173.74, QED 0.07
Compound (SMILES): CN(CCc1ccccc1)c1cc(C(=O)NCC2CC2)nc(N(C)CCc2ccccc2)n1
InChIKey: GWWDZNSOAFCWCH-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 443.6, ALogP 3.97, HBA 5, HBD 1, PSA 61.36, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(O)C4COC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: RRBVMNSPISLWHJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 640.69, ALogP 3.52, HBA 9, HBD 3, PSA 157.63, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(OCCc3ccccc3)nc(=O)n1CC2
InChIKey: JJPGOEURQAFSRM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 378.43, ALogP 3.11, HBA 6, HBD 0, PSA 62.58, QED 0.66
Compound (SMILES): Cc1noc(-c2cnc(Nc3cnc(C#N)cn3)cc2NCC2CCNCC2)n1
InChIKey: DLCWOIUMTMBPNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 391.44, ALogP 2.26, HBA 10, HBD 3, PSA 137.47, QED 0.57
Compound (SMILES): COc1cc(Nc2ccnc3cc(F)ccc23)cc(OC)c1OC
InChIKey: CUOOWOPCQJQWDH-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human wild type partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by KinomeScan method
Measurement: Kd = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 328.34, ALogP 4.14, HBA 5, HBD 1, PSA 52.61, QED 0.76
Compound (SMILES): CCCc1ccc(OCC(=O)N(Cc2cccc(-c3cccs3)c2)C(C)C)cc1
InChIKey: QINGHGNZDCNZAH-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta 5
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 407.58, ALogP 6.18, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CN1CCCCOc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2
InChIKey: MHQSGZLERONLEJ-NRFANRHFSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of F protein in Respiratory syncytial virus A2 infected in HepG2 cells assessed as reduction in virus-induced cytopathic effect incubated for 4 days by XTT assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 478.57, ALogP 4.05, HBA 7, HBD 0, PSA 66.21, QED 0.53
Compound (SMILES): CCCn1c(C)cc(-c2csc(NC(=O)c3cccs3)n2)c1C
InChIKey: SECIKLCPKVAIST-UHFFFAOYSA-N
Target: 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P62615
Assay: Inhibition of IspE expressed in Escherichia coli incubated for 30 mins by microplate reader assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 345.49, ALogP 4.95, HBA 5, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cccnc1F
InChIKey: TUMZXGNVRWMYJD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 554.99, ALogP 5.05, HBA 8, HBD 2, PSA 101.5, QED 0.22
Compound (SMILES): CCCCC/N=C(\C)c1c(O)c2ccccc2[nH]c1=O
InChIKey: SXTUIXFGGBLGCO-GZTJUZNOSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 272.35, ALogP 3.23, HBA 3, HBD 2, PSA 65.45, QED 0.65
Compound (SMILES): NC(=O)[C@@H](c1ccccc1)N(C(=O)c1cccnc1)[C@@H]1CCc2c(F)cc(F)cc21
InChIKey: XQQCXDMAMBRFIA-NHCUHLMSSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 transfected in HEK293T cells assessed as reduction in menthol-induced calcium influx measured after 60 mins by Fluo-4 AM dye based fluorescence analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 407.42, ALogP 3.72, HBA 3, HBD 1, PSA 76.29, QED 0.7
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1cccc2[nH]ncc12
InChIKey: NAHYRLOXRZTJAL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 434.81, ALogP 4.74, HBA 4, HBD 3, PSA 87.63, QED 0.43
Compound (SMILES): O=C(O)c1cc(NCc2cccc(Br)c2)ccc1N1CCOCC1
InChIKey: WOUHZLKXJDOBNZ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol phosphodiesterase (SINGLE PROTEIN), Bacillus cereus
UniProt: P14262
Assay: Inhibition of recombinant Bacillus cereus N-terminal His6-tagged full length PC-PLC 3C Protease cleavage site expressed in Escherichia coli BL21(DE3) cells using phosphatidylcholine as substrate by amplex red assay relative to control
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 391.26, ALogP 3.6, HBA 4, HBD 2, PSA 61.8, QED 0.82
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1cccc3ccccc13)c(O)c2O
InChIKey: ADFMSJLUXZULTN-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 445.45, ALogP 3.83, HBA 6, HBD 3, PSA 120.77, QED 0.36
Compound (SMILES): Cc1cccnc1Nc1cc(C)c2n(c1=O)C1(CCCCC1)NC2=O
InChIKey: AUALXQAIFFXDAP-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human N-terminal GST-tagged MNK2 (1 to 465 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 338.41, ALogP 2.96, HBA 5, HBD 2, PSA 76.02, QED 0.88
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCC1CCN(C(=O)C3CCN(Cc4ccc(-n5c(O)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC1)c1nnc(C)n1-2.O=C(O)C(F)(F)F
InChIKey: JPSIZRSIPISAPH-LMDYQTDMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant human BRD4 BD1 and BD2 expressed in Escherichia coli BL21 incubated for 2 hrs under shaking condition by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 988.62, ALogP 7.06, HBA 15, HBD 5, PSA 216.22, QED 0.08
Compound (SMILES): COc1cc(Br)cc(CN2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: ICAGKUXZKFJFFZ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 573.51, ALogP 5.23, HBA 5, HBD 1, PSA 87.15, QED 0.4
Compound (SMILES): O=C(CCN1CCCc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: JTDCOWMSDVDUOO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 314.82, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1c(OCCF)ccc2c1CCO2
InChIKey: WGICPLUIQIXVNT-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 251.3, ALogP 2.03, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2Cc3ccc(C(N)=O)cc3C2)n1
InChIKey: JTCXCSWNNQIPRO-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 526.5, ALogP 1.65, HBA 6, HBD 3, PSA 150.72, QED 0.39
Compound (SMILES): Cn1ncc2c(NC(=O)NCc3cc(C(F)(F)F)nn3-c3cccc(Cl)c3)cccc21
InChIKey: OPQBXYLHKFNWJH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 448.84, ALogP 4.75, HBA 5, HBD 2, PSA 76.77, QED 0.47
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(C(F)(F)F)cc(C(C)C)nc23)c1Cl
InChIKey: DGYIAFQHXWQVNC-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibition of IL17A secretion after 72 hrs by ELISA
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 604.48, ALogP 6.16, HBA 5, HBD 1, PSA 88.6, QED 0.35
Compound (SMILES): COc1ccc(-n2nc(C)c3c(Nc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)ncnc32)cc1
InChIKey: AAGFUBVEYGNBKZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human VEGFR2 (805 to 1356 residues) expressed in a baculovirus infected Sf9 insect cell incubated for 45 mins by Kinase-Glo max reagent-based luminescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 567.96, ALogP 7.19, HBA 7, HBD 3, PSA 105.99, QED 0.2
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccc(C)cc4)cc3n2)cc1OC
InChIKey: DGPRUIMSRMFGNY-UHFFFAOYSA-N
Target: Far upstream element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AE4
Assay: Inhibition of 6xHis-tagged human FUBP1 expressed in HEK293T cells assessed as reduction in FUBP1 interaction with biotinylated NLC chip immobilized FUSE p21 oligonucleotide incubated for 21 hrs by SPR analysis
Measurement: IC50 = 84800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 413.4, ALogP 5.41, HBA 5, HBD 0, PSA 48.65, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: PYDQMXRFUVDCHC-DFVVOCIGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.54, ALogP 4.29, HBA 8, HBD 0, PSA 109.11, QED 0.46
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c1
InChIKey: CXCNOMPSSIJKDE-XYOKQWHBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 582.8, ALogP 5.49, HBA 9, HBD 2, PSA 103.6, QED 0.24
Compound (SMILES): C[C@](O)(Cn1cc(Cl)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: NEBMTWTXGUUKSS-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 372.73, ALogP 2.82, HBA 5, HBD 2, PSA 90.94, QED 0.86
Compound (SMILES): COC1CCN(c2ccn3c(=O)n(CC(=O)N[C@@H](C)c4ccc(OC(F)(F)F)cc4)nc3c2)CC1
InChIKey: ODCLSKIDUGQAKZ-HNNXBMFYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.49, ALogP 2.89, HBA 8, HBD 1, PSA 90.1, QED 0.54
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: IPKAEYYATJDSHZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 403.91, ALogP 5.74, HBA 2, HBD 0, PSA 37.38, QED 0.52
Compound (SMILES): N#Cc1cc(-c2c(O)cc(C(=O)c3ccccc3)cc2O)ccc1F
InChIKey: NZLCRGDLEDOHCD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.32, ALogP 4.01, HBA 4, HBD 2, PSA 81.32, QED 0.71
Compound (SMILES): CCCCCn1c(-c2ccco2)nc2c(N(C)CCCO)ccnc21
InChIKey: DFOMWKQWTPHEJP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 18030 nM (pChEMBL 4.739999771118164)
Descriptors: MW 342.44, ALogP 3.7, HBA 6, HBD 1, PSA 67.32, QED 0.6
Compound (SMILES): COc1ccccc1-c1cc2ncnc(SCC(=O)O)c2s1
InChIKey: OAMBRBBRNQNGEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by Kinase seeker split luciferase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 332.41, ALogP 3.54, HBA 6, HBD 1, PSA 72.31, QED 0.57
Compound (SMILES): CC1(C(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)CC[C@@H]2C(F)(F)F)COC1
InChIKey: ORKDUSMVXQLLKA-OXQOHEQNSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 665.57, ALogP 5.46, HBA 8, HBD 2, PSA 127.74, QED 0.27
Compound (SMILES): O=C(O)c1cc2c(Nc3cc(Br)ccc3F)ccc(F)c2[nH]1
InChIKey: JHLJZSZOZILXRU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.15, ALogP 4.65, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): C[C@H]1OC2(CCN(CCc3ccccc3)CC2)CN(C)C1=O
InChIKey: QEHPEXFTPOUOLB-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 1.94, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1)c1cc2cccnc2n(-c2ccc(F)cc2)c1=O
InChIKey: PFOFBKNVFPNRCG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 510.46, ALogP 4.98, HBA 7, HBD 2, PSA 114.79, QED 0.34
Compound (SMILES): Cn1c(-c2ccccc2)cc2c(N[C@H](CO)c3ccccc3)ncnc21
InChIKey: SAPHFRRHZAKNTE-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.42, ALogP 3.78, HBA 5, HBD 2, PSA 62.97, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(CSC(C(N)=O)C2CCCC2)cc1
InChIKey: GADPBOFKKRDDRX-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 327.47, ALogP 2.37, HBA 4, HBD 1, PSA 77.23, QED 0.87
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccccc1O)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIKey: NIXOIBDALBDEAM-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 525.63, ALogP 5.46, HBA 6, HBD 4, PSA 120, QED 0.18
Compound (SMILES): FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCC/C=C/C2
InChIKey: BKGGRLHHYHPJIQ-OWOJBTEDSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 683.5 nM (pChEMBL 6.170000076293945)
Descriptors: MW 466.39, ALogP 5.63, HBA 6, HBD 2, PSA 75.62, QED 0.36
Compound (SMILES): COc1ccc(F)c(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1
InChIKey: XUWSASGEQPTUBD-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of STIM1/Orai1 (unknown origin) expressed in HEK293 cells assessed as reduction in tBHQ-induced calcium response
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 389.39, ALogP 4.45, HBA 5, HBD 1, PSA 77.24, QED 0.55
Compound (SMILES): O=C(c1cc(-c2ccc(F)cc2F)on1)N(Cc1ccccc1)C1CCN(C2CCCCC2)CC1
InChIKey: OODZMTSUUJPDSW-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 479.57, ALogP 6.06, HBA 4, HBD 0, PSA 49.58, QED 0.43
Compound (SMILES): CC(C)(CN1CCCC1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: QHDTVFVVAFOPPR-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc Lys(TFA) as substrate by fluorogenic assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 382.39, ALogP 3.36, HBA 5, HBD 1, PSA 71.26, QED 0.86
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccnc(N3CCOCC3)c2F)[nH]1
InChIKey: HWZMSMSAVMLYQH-RPWUZVMVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 554.71, ALogP 4.27, HBA 7, HBD 2, PSA 103.45, QED 0.38
Compound (SMILES): O=[N+]([O-])/C(Cl)=C/c1ccc([N+](=O)[O-])cc1
InChIKey: YVKSKDUKJHYERJ-VMPITWQZSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 228.59, ALogP 2.41, HBA 4, HBD 0, PSA 86.28, QED 0.45
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCOCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
InChIKey: ZVCUEMSDCKWDQY-MBSVEICTSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tagged IRAK3 expressed in insect cells by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 890.05, ALogP 2.71, HBA 16, HBD 3, PSA 207.5, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZWIPSWLGHBGMKS-YOIDAZQRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 1379.64
Compound (SMILES): NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1
InChIKey: LTXBFJFJUIJOQE-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 expressed in baculovirus expression system by Kinase-Glo luminescent Assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 321.38, ALogP 2.41, HBA 4, HBD 3, PSA 88.24, QED 0.67
Compound (SMILES): CC1(C)C(=O)Nc2nc(-n3nc(Cc4c(F)ccc(F)c4F)c4cc(Cl)ccc43)nc(N)c21
InChIKey: GTDUMDPQHXDMIF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 472.86, ALogP 4.29, HBA 6, HBD 2, PSA 98.72, QED 0.43
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCC(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3c[nH]c4ccccc34)n2Cc2ccc(OC)cc2)cc1
InChIKey: PRKNMNYIQWEIJB-AUJIMEPESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293 cells assessed as inhibition of ghrelin-induced IP1 response measured after 30 mins by HTRF assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 732.85, ALogP 6.21, HBA 8, HBD 4, PSA 162.74, QED 0.07
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)CC1
InChIKey: ZYOTUUDXPOEGHB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells co-transfected with BSEP plasmid assessed as receptor transactivation after 24 hrs by BSEP-luciferase reporter gene assay
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 501.51, ALogP 6.33, HBA 5, HBD 1, PSA 76.83, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](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](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: OCLOFJJRIJNPFA-JHLYLVGNSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 3963.53