lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nc(C)c(N2CCCn3c2nc2c(Cl)ccc([C@H](OC(F)F)C(F)(F)F)c23)c(C)n1
InChIKey: SJCKNNGKORXNRE-INIZCTEOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO cells assessed as inhibition of human CRF-stimulated cAMP accumulation after 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 491.85, ALogP 5.49, HBA 7, HBD 0, PSA 65.3, QED 0.44
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)nc1
InChIKey: ORBUKABGOHNTAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 462.52, ALogP 5.42, HBA 4, HBD 3, PSA 66.05, QED 0.44
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1)c1cccc(Cl)c1
InChIKey: SGLAOOGHRFYAHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 390.83, ALogP 4.72, HBA 3, HBD 3, PSA 86.88, QED 0.47
Compound (SMILES): CCCCCCOc1c2c(c(OCCCCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2
InChIKey: DKAJTTJQVGYKHG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Partial agonist activity at human EP4 receptor expressed in HEK293-AEQ17 cells assessed as cAMP accumulation by aequorin luminescence assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.67, ALogP 7.55, HBA 4, HBD 1, PSA 76.07, QED 0.21
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(c5ccccc5)CC4)ncnc32)cc1
InChIKey: RBFDSCIFJHBGGS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.42, ALogP 6.12, HBA 6, HBD 0, PSA 50.08, QED 0.3
Compound (SMILES): Cc1cnc(C(=O)N[C@H]2CCOC(O)[C@@H]2O)cc1Cc1ccc(-c2cscn2)cc1
InChIKey: CHHQBZRMBDOPBI-UNEGGNDLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as increase in ACh-induced intracellular calcium level preincubated for 10 mins followed by ACh addition measured every 2 secs for 80 secs by Fluo-4 dye-based FLIPR assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 425.51, ALogP 2.3, HBA 7, HBD 3, PSA 104.57, QED 0.58
Compound (SMILES): COc1ccccc1CN(C)CCCCCCn1c(=O)c2cc(OC)c(OC)cc2[s+]1[O-]
InChIKey: WDTFJCAYAYMPGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.6, ALogP 4.45, HBA 7, HBD 0, PSA 75.99, QED 0.29
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(C#N)cc4)c12)C(CC(=O)O)CCC3
InChIKey: AWOZSMUHGFPMMA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 2801 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.5, ALogP 4, HBA 5, HBD 1, PSA 100.16, QED 0.65
Compound (SMILES): O=C(Nc1cccc(-c2ccc(C(F)(F)F)cc2)c1)OCC1CCCCC1
InChIKey: KANGZIKEODWWSS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 7-HRA as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 377.41, ALogP 6.5, HBA 2, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): Cc1cc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3ccccc3)c2)ccc1F
InChIKey: SHARQAUXHRDLBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate preincubated for 5 mins followed by ATP addition measured after 20 mins by TR-FRET assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 423.45, ALogP 5.16, HBA 5, HBD 1, PSA 72.18, QED 0.43
Compound (SMILES): Cc1ccc(-c2cccc3c2[nH]c2ccccc23)c(N)c1
InChIKey: BQKZGAZENAKLIT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.35, ALogP 4.88, HBA 1, HBD 2, PSA 41.81, QED 0.48
Compound (SMILES): Cc1ncc(-c2cc3c(C)nc(N)nc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: WJUJPSLJDDCZAM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal GST-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Kinase-GLo luminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.49, ALogP 4.03, HBA 7, HBD 2, PSA 110.86, QED 0.49
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CCC(=O)NCC3(C)CCCCC3)c2)NC(=O)N1
InChIKey: XCHIXWGYCFFINH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 546.65, ALogP 4.99, HBA 4, HBD 5, PSA 128.01, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cc(F)c(F)cc1Cl)N1CCc2ncnc(Nc3ccc(F)c(Cl)c3)c2C1
InChIKey: CUYZENZHIGMEAF-JBQSXSRFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using peptide substrate after 60 mins by HTRF assay
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 495.29, ALogP 5.05, HBA 5, HBD 2, PSA 82.51, QED 0.3
Compound (SMILES): COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2c1CCN2C
InChIKey: ISMXOGXZPHDHQL-ROJLCIKYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 559.55, ALogP 6.57, HBA 4, HBD 1, PSA 35.94, QED 0.26
Compound (SMILES): COc1ccc2c(c1)CC[C@H](CN(C)CC(=O)O)[C@@H]2c1ccccc1
InChIKey: UEBBYLJZCHTLEG-UTKZUKDTSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT-1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.44, ALogP 3.41, HBA 3, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: VNAIAMXIKQCFQU-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 376.46, ALogP 6.17, HBA 1, HBD 2, PSA 44.89, QED 0.39
Compound (SMILES): N#CCNC(=O)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: WDOPTNLWFMUNFY-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed inhibition of recombinant human cathepsin B exopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH as substrate in presence of pH 5 acetate buffer by fluorescence assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 272.22, ALogP 1.1, HBA 6, HBD 2, PSA 129.15, QED 0.49
Compound (SMILES): COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1
InChIKey: QGRKOODEHZVMHK-UAPYVXQJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 446.55, ALogP 4.25, HBA 6, HBD 2, PSA 85.37, QED 0.56
Compound (SMILES): COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc2ccoc12
InChIKey: LIRVKLMWXXDOTA-AKGWNBJDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 605.53, ALogP 6.74, HBA 7, HBD 1, PSA 77.19, QED 0.19
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cn3ccnc3)ns2)n1
InChIKey: JHALDORIYLXTKG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 377.44, ALogP 2.87, HBA 9, HBD 2, PSA 101.61, QED 0.49
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C#CCOc3cccc(C(C)C)c3)c3c(N)ncnc32)C1
InChIKey: FLKRWMIRMFNECM-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using biotinylated substrate after 50 mins by HTRF assay
Measurement: IC50 = 45.35 nM (pChEMBL 7.340000152587891)
Descriptors: MW 444.54, ALogP 3.31, HBA 7, HBD 1, PSA 99.16, QED 0.48
Compound (SMILES): COC(=O)c1cnc(Cl)nc1Oc1cccc2ocnc12
InChIKey: YYLITUBBVMDXIS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.68, ALogP 2.85, HBA 7, HBD 0, PSA 87.34, QED 0.54
Compound (SMILES): CC(C)(C)c1ccccc1NC(=O)C(=O)N1CCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1
InChIKey: PCAVBFHENHFGTI-YWZLYKJASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 609.57, ALogP 3.33, HBA 6, HBD 3, PSA 142.11, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(CN2CCN(C)CC2)cc1)C(=O)NC1(C#N)CCS(=O)(=O)CC1
InChIKey: NSXOUETVXVPOFT-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 503.67, ALogP 1.17, HBA 7, HBD 2, PSA 122.61, QED 0.55
Compound (SMILES): O=C(c1cnc2ccccc2n1)N1CCN(Cc2ccccc2)CC1
InChIKey: AUCOYUJMKYDNIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity 5-HT3A receptor in guinea pig ileum assessed as inhibition of 2-methyl-5-HT induced response preincubated for 10 mins followed by agonist addition
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 332.41, ALogP 2.59, HBA 4, HBD 0, PSA 49.33, QED 0.74
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(OCCF)n2)CC1
InChIKey: YYXOYXKFWKHSMU-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGase 2 using R-I-Cad/DMC as substrate preincubated for 5 mins followed by substrate addition measured at 30 secs interval over 900 secs by fluorescence anisotropy assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 525.63, ALogP 2.28, HBA 6, HBD 2, PSA 103.87, QED 0.29
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)CC4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KNGPLHJXWZKDIO-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 390.86, ALogP 1.54, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CC(N)=O)c2)cc1
InChIKey: HGHMXBSHWUYPOT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused to the ROR gamma ligand-binding domain assessed as inhibition of transcriptional activity after 18 hrs by luminescence-based luciferase reporter gene assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 488.65, ALogP 3.93, HBA 5, HBD 1, PSA 98.93, QED 0.52
Compound (SMILES): CC(=O)Nc1ccccc1-c1cccc2c1C(O)c1ccccc1-2
InChIKey: KGNXNVWXPFCABW-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.37, ALogP 4.37, HBA 2, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)ccc1Cl
InChIKey: HFXPILZPNWCKEY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 458, ALogP 4.83, HBA 5, HBD 0, PSA 48, QED 0.5
Compound (SMILES): CC(C)(CO)ONC(=O)c1cc2ccoc2c(F)c1Nc1ccc(I)cc1F
InChIKey: WLAHPXHFMDLPDL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using Ser/Thr 03 peptide substrate after 4 hrs by fluorescence assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 502.26, ALogP 4.49, HBA 5, HBD 3, PSA 83.73, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N3)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: XPOCKFDBWNVRGC-LEDXMFJYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at -80 mV holding potential by QPatch assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 3985.76
Compound (SMILES): Cl.Cl.Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)CCC(=O)NCCCNCCCCNCCCNC(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1
InChIKey: YOLVQYSUPOOWMX-NATWCHRGSA-N
Target: Lysine-specific histone demethylase 1A/REST corepressor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P2K3
Assay: Inhibition of human recombinant LSD1/CoREST3 expressed in Escherichia coli using monomethylatedH3meK4 peptide as substrate preincubated for 15 mins followed by substrate addition measured after 12 mins by fluorescence based assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 722.93, ALogP 3.29, HBA 9, HBD 9, PSA 215.81, QED 0.04
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(F)n2)CC1
InChIKey: JPCKSGYJCGBAGG-NRFANRHFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGase 2 using R-I-Cad/DMC as substrate preincubated for 5 mins followed by substrate addition measured at 30 secs interval over 900 secs by fluorescence anisotropy assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 481.57, ALogP 2.07, HBA 5, HBD 2, PSA 94.64, QED 0.29
Compound (SMILES): CCCCCCCC(=O)NCCc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIKey: VCWQPKPJFKGOSV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant TRPV1 (unknown origin) expressed in HEK293 cells assessed as induction of calcium flux administered for 1 min followed by compound washout via perfusion for 1 min by FURA-2AM-dye based fluorescence assay
Measurement: EC50 = 18690 nM (pChEMBL 4.730000019073486)
Descriptors: MW 363.45, ALogP 3.56, HBA 5, HBD 1, PSA 81.7, QED 0.37
Compound (SMILES): CNC[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1
InChIKey: RSZGIFQDUIROGN-PMACEKPBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT expressed in HEK293 cells after 60 mins in presence of [3H]imipramine by liquid scintillation counting
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 291.39, ALogP 3.88, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CCS(=O)(=O)c1ccc(OCCN)c(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1
InChIKey: HQPMXTPTZYPYAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: In Vitro Enzyme Inhibition Assay: Determination of the IC50 for the heterocyclic derivative BRD4 inhibitors disclosed herein was performed as follows. His-tagged BRD4 was cloned, expressed and purified to homogeneity. Filipakopoulos et al., Nature 468:1067 (2010). BRD4 binding and inhibition was assessed by monitoring the interaction of biotinylated H4-tetraacetyl peptide (AnaSpec, H4K5/8/12/16(Ac), biotin-labeled) with the target using the AlphaScreen technology (Life Technologies). In a 384-well ProxiPlate BRD4(BD1) (2 nM final) was combined with peptide (15 nM final) in 50 mM HEPES (pH 7.3), 10 mM NaCl, 0.25 mM TCEP, 0.1% (w/v) BSA, and 0.005% (w/v) Brij-35 either in the presence of DMSO (final 0.4% DMSO) or compound dilution series in DMSO. After 20 min incubation at room temp, Alpha streptavidin donor beads and Nickel Chelate acceptor beads were added to a final concentration of 5 μg/mL. After 2 hr of equilibration, plates were read on an Envision instrument and the IC50 was calculated using a four parameter non-linear curve fit. Chemistry Example 1 (2-methyl-4-phenylisoquinolin-1-one) had an IC50 of 2.782 μM in this assay format.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 466.56, ALogP 2.74, HBA 8, HBD 1, PSA 109.21, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N(CC)CC)CC4)cc3OC)n2)c1
InChIKey: MMIVMSNIAOAVSX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 558.69, ALogP 5.31, HBA 8, HBD 4, PSA 123.75, QED 0.23
Compound (SMILES): CCCC[C@@H](C(=O)Nc1cccc(-c2cnn(C)c2)c1)N1C/C(=N/N(C)C)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O
InChIKey: OKPUMLYGMCARJB-KCWPFWIISA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human KLK7 using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 594.16, ALogP 4.41, HBA 7, HBD 2, PSA 104.09, QED 0.32
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4ccc(Cl)cc4)CO3)c2c1
InChIKey: PMWFWVQXXPHBLZ-UILWBTOOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.92, ALogP 4.36, HBA 5, HBD 1, PSA 52.61, QED 0.62
Compound (SMILES): O=C(Nc1cccc(-c2ccc(F)cc2)c1)OCC1CCCCC1
InChIKey: UMAPPYAHUFCYDI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 7-HRA as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 327.4, ALogP 5.62, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): N#CCN(Cc1ccccc1)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: WQIVRKSDUXZLRE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed inhibition of recombinant human cathepsin B endopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Z-Arg-Arg-AMC as substrate in presence of pH 6 phosphate buffer by fluorescence assay
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 362.35, ALogP 3.01, HBA 6, HBD 1, PSA 120.36, QED 0.42
Compound (SMILES): CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(N)=O)c(F)c1)C2
InChIKey: ZQHDNBQWZMDVFL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by HTRF assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 406.5, ALogP 4.12, HBA 4, HBD 1, PSA 81.86, QED 0.69
Compound (SMILES): CCNC(=O)c1cc2c(-c3cccc(OCCCCCCn4cc(-c5ncnc6[nH]ccc56)cn4)c3)nc(N)nc2s1
InChIKey: JJURGZIJADWUTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 581.71, ALogP 5.46, HBA 10, HBD 3, PSA 149.52, QED 0.16
Compound (SMILES): O=C(Cc1cccnc1)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: ONHRRKXRFVZEPH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Binding affinity to PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system by ITC assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 377.45, ALogP 5.56, HBA 2, HBD 2, PSA 57.78, QED 0.43
Compound (SMILES): Cc1cnc(Cl)nc1Oc1cccc2ocnc12
InChIKey: WCKSHMQAJOGHSA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.67, ALogP 3.37, HBA 5, HBD 0, PSA 61.04, QED 0.66
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ncccc2c1C(=O)O
InChIKey: FNNODUXEADJMRK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 340.38, ALogP 4.97, HBA 3, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCCCCN2CCC(C)CC2)cc1.O=C(O)C(=O)O
InChIKey: MFXWQFDHUMZMDX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in CHOK1 cell membranes after 90 mins
Measurement: Ki = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 359.6, ALogP 6.44, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(-c2cc(C(=O)O)nc(-c3ccc(OC(C)C)cc3OC(C)C)c2)cc1
InChIKey: SELRRIXOZGOHEF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-Bak peptide from His6-MBP-tagged recombinant human MCl-1 (172 to 327 residues) expressed in HMS174 (DE3) cells by fluorescence polarization assay
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 449.55, ALogP 6.48, HBA 5, HBD 1, PSA 77.88, QED 0.4
Compound (SMILES): COc1ccc(-c2cn(Cc3nc4cccc(C)c4c(=O)n3-c3ccccc3C)nn2)c(C)c1
InChIKey: ZHEZUYRFPAASAR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) by cell free biochemical assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 451.53, ALogP 4.63, HBA 7, HBD 0, PSA 74.83, QED 0.39
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](CC(=O)N3CC[C@@H](O)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIKey: OGOVWUWHZHXSFN-XIWYSFPPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate measured after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 652.5, ALogP 3.46, HBA 11, HBD 3, PSA 177.35, QED 0.23
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1)c1ccccc1
InChIKey: QASOQTUAIVQMAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 356.39, ALogP 4.07, HBA 3, HBD 3, PSA 86.88, QED 0.52
Compound (SMILES): CCCc1cc(-c2ccc(F)cc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: IGPQRKBKNQMIIM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 353.4, ALogP 3.81, HBA 4, HBD 2, PSA 67.15, QED 0.52
Compound (SMILES): Cc1c(-c2cc(Cl)cc(Cl)c2)nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1-c1ccccc1
InChIKey: CUSMZOFBLXWTBF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 522.43, ALogP 6.65, HBA 4, HBD 2, PSA 84.22, QED 0.27
Compound (SMILES): C=CC(=O)NC1CCCN(C(=O)Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)C1
InChIKey: YMSWAMHJIXFENQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.6, ALogP 2.28, HBA 8, HBD 3, PSA 114.96, QED 0.5
Compound (SMILES): COCCOc1cc(Br)cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)c1
InChIKey: TZYPRPMOIFPFPT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 502.45, ALogP 4.94, HBA 5, HBD 0, PSA 48, QED 0.46
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cn3)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: CUDFJPZNFSRWTE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells assessed as reduction in PGE2 production using PGH2 as substrate incubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 519.89, ALogP 6.48, HBA 5, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)nc(NC2CC2)c1
InChIKey: LKVUIHWHWOLKGZ-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 421.5, ALogP 6.22, HBA 6, HBD 2, PSA 93.76, QED 0.44
Compound (SMILES): CCOC(=O)c1c(N2CCN(c3ccccc3OC)CC2)c2ccccc2n(CC)c1=O
InChIKey: XTGPWIKSXCBUGC-UHFFFAOYSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase
Measurement: Ki = 14050 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.52, ALogP 3.53, HBA 7, HBD 0, PSA 64.01, QED 0.55
Compound (SMILES): CCCn1c(Sc2cccc(OC)c2)c(C)c2c(N)nc(N)nc21
InChIKey: FJMFWPUOJWKBOY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis jirovecii
UniProt: Q9UUP5
Assay: Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 343.46, ALogP 3.47, HBA 7, HBD 2, PSA 91.98, QED 0.74
Compound (SMILES): Cc1ccc(O)c(-c2csc(-c3ncccn3)n2)c1
InChIKey: JIKKNVUPBOXFMB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in supersomes (unknown origin) using 7-methoxy-4-trifloromethyl coumarone as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3591.14 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.33, ALogP 3.28, HBA 5, HBD 1, PSA 58.9, QED 0.78
Compound (SMILES): CCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)C(C(=O)NO)C1
InChIKey: OFVVNROHJMDYFT-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum 3D7 FLN (55 to 1193 residues) expressed in Escherichia coli BL21 using Dabcyl-HKRHSFRMRG-EDANS as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.29, ALogP 0.57, HBA 5, HBD 2, PSA 107.02, QED 0.55
Compound (SMILES): CCN(CCO)Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: RHAMYMXUVZEEJR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 398.5, ALogP 2.44, HBA 9, HBD 3, PSA 107.26, QED 0.42
Compound (SMILES): COc1nc(Nc2ccc(C(=O)N(C)C)cc2)ncc1-c1cc(C(=O)O)cs1
InChIKey: HXQTUKJNZNLOBD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 398.44, ALogP 3.36, HBA 7, HBD 2, PSA 104.65, QED 0.66
Compound (SMILES): c1cnc(-c2nc(-c3nc4ccccc4s3)cs2)nc1
InChIKey: GRVTUHDDVGCNMP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in supersomes (unknown origin) using 7-methoxy-4-trifloromethyl coumarone as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 999.74 nM (pChEMBL 6)
Descriptors: MW 296.38, ALogP 3.88, HBA 6, HBD 0, PSA 51.56, QED 0.56
Compound (SMILES): CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)NC3CC3)c(F)c1)C2
InChIKey: JDVCEFGFSHMXRU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by HTRF assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.56, ALogP 4.91, HBA 4, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: LGANPTNILMNMES-TVNHODDRSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of TRPV6 (unknown origin) expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1565.84
Compound (SMILES): O=[N+]([O-])c1cnc(CCc2ccccc2)nc1Cl
InChIKey: IGAUWDXHXGSJAD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 = 13870 nM (pChEMBL 4.860000133514404)
Descriptors: MW 263.68, ALogP 2.82, HBA 4, HBD 0, PSA 68.92, QED 0.48
Compound (SMILES): Cn1cc(-c2cccc(N)c2)c2ccccc2c1=O
InChIKey: KVXVYBYTNGEFFS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 250.3, ALogP 2.79, HBA 3, HBD 1, PSA 48.02, QED 0.68
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCCCCCN2CCCC(C)C2)cc1.O=C(O)C(=O)O
InChIKey: OYQSKKDBTRKXGY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in CHOK1 cell membranes after 90 mins
Measurement: Ki = 120.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 373.63, ALogP 6.83, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2c1
InChIKey: NIYHGMQLZAKUHX-XZMJRDFISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 437.5, ALogP 2.87, HBA 8, HBD 1, PSA 83.96, QED 0.6
Compound (SMILES): Cn1cc(-c2cccc(NS(C)(=O)=O)c2)c2cc(-c3ccccc3)ccc2c1=O
InChIKey: PSPDBKYBDYJXRN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: In Vitro Enzyme Inhibition Assay: Determination of the IC50 for the heterocyclic derivative BRD4 inhibitors disclosed herein was performed as follows. His-tagged BRD4 was cloned, expressed and purified to homogeneity. Filipakopoulos et al., Nature 468:1067 (2010). BRD4 binding and inhibition was assessed by monitoring the interaction of biotinylated H4-tetraacetyl peptide (AnaSpec, H4K5/8/12/16(Ac), biotin-labeled) with the target using the AlphaScreen technology (Life Technologies). In a 384-well ProxiPlate BRD4(BD1) (2 nM final) was combined with peptide (15 nM final) in 50 mM HEPES (pH 7.3), 10 mM NaCl, 0.25 mM TCEP, 0.1% (w/v) BSA, and 0.005% (w/v) Brij-35 either in the presence of DMSO (final 0.4% DMSO) or compound dilution series in DMSO. After 20 min incubation at room temp, Alpha streptavidin donor beads and Nickel Chelate acceptor beads were added to a final concentration of 5 μg/mL. After 2 hr of equilibration, plates were read on an Envision instrument and the IC50 was calculated using a four parameter non-linear curve fit. Chemistry Example 1 (2-methyl-4-phenylisoquinolin-1-one) had an IC50 of 2.782 μM in this assay format.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 404.49, ALogP 4.24, HBA 4, HBD 1, PSA 68.17, QED 0.55
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1)c1ccc(Br)cc1
InChIKey: BQILMMCGOZTTFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 435.28, ALogP 4.83, HBA 3, HBD 3, PSA 86.88, QED 0.43
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ncc[nH]3)NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: CGDQOVVZAMQFOF-IWSXZFQGSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9 N154G mutant/alpha10 nACHR (3:1) expressed in Xenopus laevis oocyte assessed as inhibition of ACh induced channel current measured for 2 to 5 days at -80 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1715.94
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1
InChIKey: GRYSBFOBDMKXBP-SXAZAVRTSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate measured after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 597.04, ALogP 4.36, HBA 9, HBD 3, PSA 156.78, QED 0.21
Compound (SMILES): Clc1ncc(Cl)c(Oc2ccccc2)n1
InChIKey: UPTRFEZXEXCWTM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.08, ALogP 3.58, HBA 3, HBD 0, PSA 35.01, QED 0.75
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CCC(=O)N(CC(C)C)C(C)C)c2)NC(=O)N1
InChIKey: OBNJNGUUJLDGGC-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 534.64, ALogP 4.79, HBA 4, HBD 4, PSA 119.22, QED 0.32
Compound (SMILES): C[C@]12CC[C@H](OC(=O)CCCCCC(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: HBNWDXCQNMQBIX-PAASFTFBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 82400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 430.59, ALogP 5.47, HBA 4, HBD 1, PSA 80.67, QED 0.33
Compound (SMILES): CCCN1CCC(N(CC2CCCCC2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: JDKWHFWEKCTXGD-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 425.54, ALogP 5.99, HBA 2, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)Oc2ccccc2F)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: CTHVKTTVSZCSQC-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 544.43, ALogP 3.2, HBA 6, HBD 2, PSA 122.24, QED 0.37
Compound (SMILES): Cc1c(-c2cc(Cl)cc(Cl)c2)nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1-c1ccc2occc2c1
InChIKey: VPKXZSHAKSBPJZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 562.45, ALogP 7.39, HBA 5, HBD 2, PSA 97.36, QED 0.21
Compound (SMILES): COc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: KHOYJMNYQSPWLL-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 measured after 2 mins by modified Ellman assay
Measurement: IC50 = 73100 nM (pChEMBL 4.139999866485596)
Descriptors: MW 377.27, ALogP 5.16, HBA 4, HBD 0, PSA 36.28, QED 0.57
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)s2)n1
InChIKey: YWLNYZXFIAFWSF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human GST-tagged Sirt1 (133 to 747 residues) using Z-(Ac)Lys-AMC as substrate measured after 4 hrs by high-throughput fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.71, ALogP 5.09, HBA 10, HBD 1, PSA 107.71, QED 0.18
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)c1cccc(NC(=O)c2cccc(Cl)n2)c1
InChIKey: VVBJLJWCPYEEII-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 390.83, ALogP 4.72, HBA 3, HBD 3, PSA 86.88, QED 0.44
Compound (SMILES): Cc1ccccc1OC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1
InChIKey: AWYSHIBEEVCMDY-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 540.47, ALogP 3.37, HBA 6, HBD 2, PSA 122.24, QED 0.37
Compound (SMILES): Cc1ccc(-c2cc(C)nn2Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: JSNKRNRGCDDSLD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 321.38, ALogP 3.33, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): COc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: TVFQMRCHDYLPNH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 359.77, ALogP 3.21, HBA 6, HBD 1, PSA 86.47, QED 0.73
Compound (SMILES): Cc1cn([C@@H]2C[C@H](C3(c4ccc(NC(=O)CCCCCCC(=O)NO)cc4)SCCCS3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIKey: OBLYOUHZDXWOHW-DURBRWELSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in HEK293T cells using Ac-KGLGK(Ac)-MCA as substrate after 30 mins in presence of DTT by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 721.03
Compound (SMILES): NC(=O)c1cccc2c(NCc3c(F)cccc3C(F)(F)F)nc(NCc3ncc[nH]3)nc12
InChIKey: WVBRKMGMFROGAG-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 459.41, ALogP 3.83, HBA 6, HBD 4, PSA 121.61, QED 0.31
Compound (SMILES): Cc1c(Cc2ccc(-n3cccn3)cc2)cc(C(=O)N[C@H]2CCC(O)C[C@@H]2O)c(=O)n1C
InChIKey: YHVBCTNQPIZXAN-GFUWAVFVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as increase in ACh-induced intracellular calcium level preincubated for 10 mins followed by ACh addition measured every 2 secs for 80 secs by Fluo-4 dye-based FLIPR assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.51, ALogP 1.47, HBA 7, HBD 3, PSA 109.38, QED 0.56