lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2)c1.[Na+]
InChIKey: MKKPXKSTHSLXDI-WYQQXALMSA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 460.55, ALogP 6.78, HBA 3, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CC(=O)N(c1ccc(-c2cnn(C)c2)cc1)[C@H]1CC[C@H](Nc2ncc3ccccc3n2)CC1
InChIKey: FNRJTMUROZAOIB-HCGLCNNCSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.55, ALogP 4.81, HBA 6, HBD 1, PSA 75.94, QED 0.48
Compound (SMILES): COc1ccc(Nc2nccc(-c3sc(SCc4cccnc4)nc3C)n2)c(OC)c1
InChIKey: SWJNXEDZSUKPDA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 451.58, ALogP 5.36, HBA 9, HBD 1, PSA 82.05, QED 0.36
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CCC4)nn3C)c12
InChIKey: OTUGSVPRVSDMGI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 457.54, ALogP 5.44, HBA 8, HBD 2, PSA 106.68, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: OZSJGZSDIJUKKG-HMAHTJNOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 31.93 nM (pChEMBL 7.5)
Descriptors: MW 3456.83
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccccc3)C[C@@]21C
InChIKey: CGLHGCHFTORIBI-YEEPMTPTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 386.54, ALogP 5.34, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): COCCn1cc(-c2ccnc(Nc3ccc(OC)cc3OC)n2)c2ccccc21
InChIKey: UBGYLEOACJALPM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 404.47, ALogP 4.51, HBA 7, HBD 1, PSA 70.43, QED 0.47
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Br)SC[C@H]2C(=O)O)cc1
InChIKey: XTDKRUNTENKKCR-NZQKXSOJSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 498.4, ALogP 5.47, HBA 4, HBD 1, PSA 66.84, QED 0.51
Compound (SMILES): Cc1cccnc1NC(=O)[C@H](C)c1ccc(-c2ccccc2)c(F)c1
InChIKey: NOGZIKCVDIRZRX-OAHLLOKOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin) expressed in human HeLa cells transfected with empty vector using [3H]AEA as substrate after 18 hrs
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.39, ALogP 4.94, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C4COC4)CC3)cc2)c1
InChIKey: GAYNHWGLOCVQOH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 580.71, ALogP 2.31, HBA 10, HBD 1, PSA 109.36, QED 0.41
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)C[C@@H]2C
InChIKey: ZZJIAOWVSKZQGQ-LBPRGKRZSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 324.82, ALogP 4.62, HBA 4, HBD 0, PSA 33.95, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NC(=O)NC)cc5)cc4c32)ccc1C
InChIKey: ISQNGOQQSMUJCK-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant full length His-tagged human BMX expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 503.56, ALogP 5.39, HBA 5, HBD 3, PSA 105.12, QED 0.22
Compound (SMILES): COc1ccc2c(ccn2CCOc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c1
InChIKey: YBBZZJRLVFMWIZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus infected Sf9 insect cells using KI 177 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 453.54, ALogP 4.51, HBA 6, HBD 3, PSA 101.82, QED 0.2
Compound (SMILES): c1ccc(CN2CC[C@H]3C[C@@H]2c2ccc(N4CCOCC4)cc23)cc1
InChIKey: OTAPEGBXOAAYTQ-PGRDOPGGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method
Measurement: Ki = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 334.46, ALogP 3.96, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)NCCN1CCCC1
InChIKey: CXJRCCTWFSBLFQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 expressed in baculovirus infected Sf9 insect cells using p53 (379 to 382 residues) derived RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 362.47, ALogP 2.21, HBA 4, HBD 3, PSA 84.91, QED 0.46
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CC1)C(=O)O
InChIKey: RVJYCFNGLZRMAA-WDSKDSINSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 203.19, ALogP -0.72, HBA 4, HBD 3, PSA 109.85, QED 0.53
Compound (SMILES): COc1cc2nc(N3CCC[C@@H](NC(=O)[C@H]4COc5ccccc5O4)C3)nc(N)c2cc1OC
InChIKey: LCYPGGDZOSRDEW-SPLOXXLWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 465.51, ALogP 2.15, HBA 9, HBD 2, PSA 121.06, QED 0.58
Compound (SMILES): CCC(C)[C@H](N)C(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1
InChIKey: ILSMKTQNSCGCSQ-TYJDENFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 494.04, ALogP 4.28, HBA 7, HBD 3, PSA 127.07, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F
InChIKey: JIZGLOVJKCSHTH-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 2.45, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): O=C1C=C[C@]23C(c4ccccc4)=CC(=O)N2[C@H](c2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H]3C1
InChIKey: NWVNTSBTSCVLHY-KJXAQDMKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 0.263 nM (pChEMBL 9.579999923706055)
Descriptors: MW 415.41, ALogP 2.33, HBA 5, HBD 1, PSA 109.62, QED 0.61
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCc4ccccc4)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: AHWSGUQUIABDFY-RRIOGTMSSA-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 holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 3746.49
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3cccc(NC(=O)c4cnn(C)c4)c3)c2)n1
InChIKey: SLKIFBBCZNLTHR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 502.6, ALogP 4.39, HBA 8, HBD 2, PSA 111.03, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(/C=C/C(=O)c3ccncc3)c3ccccc32)cc1
InChIKey: SAKXIEYJTKGJKE-DHZHZOJOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 expressed in Escherichia coli BL21 D3 strain using p-nitrophenyl acetate as substrate by UV/visible spectrophotometry
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 402.48, ALogP 4.48, HBA 5, HBD 0, PSA 69.03, QED 0.36
Compound (SMILES): CN(C)CCn1cc(-c2cccc(O)c2)c2c(N)ncnc21
InChIKey: GGSPEAHNVRVOCG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4-DBD fused human RORgamma LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 1.95, HBA 6, HBD 2, PSA 80.2, QED 0.77
Compound (SMILES): COc1cc(NC(=O)Nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(C)cc2OC)cc(OC)c1
InChIKey: SEUJXTWFPYVGIM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 586.65, ALogP 5.83, HBA 10, HBD 3, PSA 128.33, QED 0.21
Compound (SMILES): CCCN1CCC2(CC1)CCC(C(=O)NC(=O)NC)(S(=O)(=O)c1ccc(Oc3ccc(OC(F)(F)F)cc3)cc1)C2
InChIKey: MDQPJJIQZIQBRQ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 597.66, ALogP 5.02, HBA 7, HBD 2, PSA 114.04, QED 0.44
Compound (SMILES): NNC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIKey: RSMLGQZASHWQEF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 345.38, ALogP 1.11, HBA 5, HBD 3, PSA 112.73, QED 0.44
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1cccc(Cl)c1
InChIKey: ZXSFBCVNMZTQSL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 470.93, ALogP 5.04, HBA 7, HBD 1, PSA 86.75, QED 0.51
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: RKVGVUCXMUXZTG-PAMYNROXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of VP16-tagged VDR (unknown origin) expressed in HEK293 cells harboring pCMX-GAL4-SRC-1 and MH100(UAS) X 4tk-LUC reporter plasmid assessed as increase in SRC-1 recruitment by beta-galactosidase reporter gene based mammalian two-hybrid assay
Measurement: EC50 > 1.2 nM (pChEMBL 8.920999526977539)
Descriptors: MW 518.78, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.36
Compound (SMILES): CC(C)Oc1cc(C(=O)N[C@@H](C)C(=O)O)ccc1NC(=O)c1cc(Br)c(Br)[nH]1
InChIKey: UWHNFKRXNYGFLA-VIFPVBQESA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosphorylase enzyme coupled spectrophotometric method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 517.17, ALogP 3.78, HBA 4, HBD 4, PSA 120.52, QED 0.45
Compound (SMILES): COc1ccccc1-c1nc(Nc2cccc([N+](=O)[O-])c2)c2ccccc2n1
InChIKey: USEAKORJENDYDU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 372.38, ALogP 4.96, HBA 6, HBD 1, PSA 90.18, QED 0.39
Compound (SMILES): FC(F)(F)c1nc2c(Br)cccc2c(Cl)c1Br
InChIKey: RJHKFHJSYCKYDQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human full length NPP3 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 389.4, ALogP 5.43, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): COC(=O)CCCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: CCCWJRJFTCAWNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from membrane bound human CB1 receptor after 1 hr by beta scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.49, ALogP 5.95, HBA 4, HBD 0, PSA 52.6, QED 0.2
Compound (SMILES): C#CCN(CC#C)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: OLCGOTXSJYFYKN-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.46, ALogP 1.04, HBA 6, HBD 2, PSA 70.9, QED 0.57
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: WQOQEULNHGZAHE-UTRXZUIZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 959.12, ALogP -2.3, HBA 11, HBD 11, PSA 340.44, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)NCc1ccccc1)C(N)=O
InChIKey: GTGSWCHBGPEISQ-XKIFMCPMSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1243.48
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cncnc1
InChIKey: XEKBRFPQVSQWMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) incubated for 1 hr in presence of Tyrosine-2 peptide substrate by FRET based Z'-Lyte assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 507.56, ALogP 4.46, HBA 5, HBD 1, PSA 61.36, QED 0.52
Compound (SMILES): FCC[C@@H]1Cc2ccccc2C2(CCC(NC3CCc4ccccc4CC3)CC2)O1
InChIKey: KGMAZVVKTTWYSV-ATPQGXJXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 407.57, ALogP 5.66, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)CCC1=O
InChIKey: IOTCJAZBVIBCPM-FGTMMUONSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of fluorescent labelled Nrf2 peptide ligand binding to human Keap1 (321 to 609 residues) expressed in Escherichia coli BL21 DE3 pLysS incubated for 1 hr by fluorescence polarisation assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.46, ALogP 2.15, HBA 4, HBD 1, PSA 94.99, QED 0.78
Compound (SMILES): CCCNCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: SKEGMIPRMMELBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 435.55, ALogP 1.05, HBA 6, HBD 4, PSA 130.75, QED 0.37
Compound (SMILES): COc1ccc(C(=O)NCc2nc(C)no2)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIKey: DSNUMTWSQWJWDN-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK2 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.46, ALogP 2.43, HBA 7, HBD 2, PSA 123.42, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)NCC2(c3ccc(F)c(Cl)c3)CC2)cc1
InChIKey: XGGVKMKGFJGDRC-VWLOTQADSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 520.99, ALogP 4.94, HBA 4, HBD 3, PSA 103.25, QED 0.37
Compound (SMILES): COc1cc(N2C(=O)/C(=C\c3ccccc3)C2(C(=O)NC(C)(C)C)c2ccccc2)cc(OC)c1OC
InChIKey: KPRULKWHXMXHNG-HAVVHWLPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 0.123 nM (pChEMBL 9.90999984741211)
Descriptors: MW 500.6, ALogP 4.95, HBA 5, HBD 1, PSA 77.1, QED 0.37
Compound (SMILES): O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)cc2C(O)C1(F)F
InChIKey: KYEJEZVNRKVFFE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Scintillation Proximity Assay (SPA): The total assay volume was about 100 μL in the following configuration: 2-μL compound in DMSO, 88 μL buffer with protein and probe and 10 μL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 μM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of a compound, a buffer solution, containing 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 120 and 100 nM HIF-2α HIS TAG-PASB Domain, was prepared and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To each compound, 88 μL of the buffer solution was then added. The plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 μL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2-hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 364.73, ALogP 3.68, HBA 4, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): COCCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3C(F)(F)F)c2)cn1
InChIKey: AANLQBIDWIHDGD-RTBURBONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assessed as reduction in amyloid beta (1 to 42) levels after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 471.41, ALogP 2.43, HBA 8, HBD 2, PSA 120.95, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)ccc2-c2nnn[nH]2)c(F)c1
InChIKey: KNJFWSWITBPBCO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.19, ALogP 3.03, HBA 5, HBD 2, PSA 92.79, QED 0.71
Compound (SMILES): COc1ccc(-c2cc3ccc(OCCCCCn4cc(CNC(=O)CCCCC5CCSS5)nn4)cc3oc2=O)cc1OC
InChIKey: GUQXLZFGZIOTDS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 652.84, ALogP 6.65, HBA 11, HBD 1, PSA 117.71, QED 0.08
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc6c(c5)OCO6)CC4)cc3)cc2n1
InChIKey: PZRHVBOBWUZFQZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 432.35 nM (pChEMBL 6.360000133514404)
Descriptors: MW 467.49, ALogP 3.97, HBA 7, HBD 3, PSA 128.46, QED 0.38
Compound (SMILES): CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)/C=C/c4cc(O)cc(O)c4)ccc32)cc1)OCC
InChIKey: MICQTNHRRZDXTM-KPKJPENVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human Gal4-fused PPARgamma LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 577.66, ALogP 4.96, HBA 10, HBD 2, PSA 124.29, QED 0.13
Compound (SMILES): CC(C)n1c(=O)n(C2CCOCC2)c2c3cc(-c4cccnc4)ccc3ncc21
InChIKey: AQUNJGYEEUPGBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells assessed as decrease in Chk1 phosphorylation at Ser 345 preincubated for 1 hr followed by 4NQO addition and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 > 27600 nM (pChEMBL 4.559000015258789)
Descriptors: MW 388.47, ALogP 4.35, HBA 6, HBD 0, PSA 61.94, QED 0.52
Compound (SMILES): CC(=O)N(c1ccc(-c2cnn(C)c2)cc1)[C@H]1CC[C@H](Nc2ccc(C#N)cn2)CC1
InChIKey: JNKXYDCPHHUMKG-AFARHQOCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 414.51, ALogP 4.13, HBA 6, HBD 1, PSA 86.84, QED 0.68
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)s3)nc2cc1OCCCN1CCCC1
InChIKey: YNEOJEHDXDSCBD-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 494.71, ALogP 5.65, HBA 7, HBD 1, PSA 49.86, QED 0.39
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2ccncc2)C=C[C@H]3[C@H]1C5
InChIKey: QKFLNPYMNMJADC-NXASZBTQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]BNtxA from mouse KOR expressed in CHO cell membranes after 90 mins by filter binding assay
Measurement: Ki = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 389.46, ALogP 2.03, HBA 5, HBD 2, PSA 74.69, QED 0.77
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(C3CCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: FACDBZNPDREQDS-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 480.7, ALogP 5.66, HBA 6, HBD 1, PSA 49.86, QED 0.47
Compound (SMILES): C/C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)CN
InChIKey: BASXCEHVMKEGCB-CWHOZVNYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at mAChR M3 in human CCRF-CEM cells assessed as inhibition of acetylcholine-mediated calcium flux incubated for 25 mins followed by acetylcholine stimulation measured for 90 secs
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 376.55, ALogP 3.38, HBA 4, HBD 2, PSA 54.18, QED 0.76
Compound (SMILES): CN1C(C(=O)N/N=C/c2cccc(Cl)c2)=C(O)c2ccccc2S1(=O)=O
InChIKey: SXAAKBXCKKYMQL-VXLYETTFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 391.84, ALogP 2.35, HBA 5, HBD 2, PSA 99.07, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccoc5)cc4c32)ccc1C
InChIKey: KOIOINMFIPQGKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 421.46, ALogP 5.23, HBA 5, HBD 1, PSA 77.13, QED 0.32
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@@H]1Cc1ccccc1
InChIKey: NNDPMPAUZZKJMK-KRWDZBQOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 373.48, ALogP 1.33, HBA 4, HBD 1, PSA 83.71, QED 0.88
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1
InChIKey: QMFOOTIKJFKPLV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured at 60 secs interval for 60 mins by fluorescence assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 387.44, ALogP 5.07, HBA 6, HBD 1, PSA 65.5, QED 0.5
Compound (SMILES): O=C(O)CC1CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1=O
InChIKey: UELZYSRWAREAOL-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 30 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.46, ALogP 5.22, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): O=C(Nc1ccc(-c2ccc3c(=O)nc[nH]c3c2)cc1)C1(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CCC1
InChIKey: NJIPSDZQQSUQQF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 88.64 nM (pChEMBL 7.050000190734863)
Descriptors: MW 540.93, ALogP 6.01, HBA 4, HBD 3, PSA 103.95, QED 0.27
Compound (SMILES): Clc1ccccc1C[n+]1ccc(Cn2c3c(c4ccccc42)CCCC3)cc1.[Cl-]
InChIKey: JNQXOQWAOGFRTL-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 387.93, ALogP 5.56, HBA 1, HBD 0, PSA 8.81, QED 0.41
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1c(O)nnn1CC1CC1
InChIKey: IYVQUHRNZDGSGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.28, ALogP 2.66, HBA 5, HBD 2, PSA 80.04, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccc(Br)cc3)nn2)cc1
InChIKey: GUOQHYBTZITWDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 407.25, ALogP 1.91, HBA 6, HBD 1, PSA 107.94, QED 0.67
Compound (SMILES): CC1=C(c2cccc(O)c2)[C@@H](c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIKey: JPFFAEPFVTWVBI-QMQXECRNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin)
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 471.6, ALogP 6.27, HBA 5, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): Cc1cc(C2Nc3ccccc3C(=O)N2C)cc2cc(-c3ccc4c(c3)OCO4)c(=O)oc12
InChIKey: CAZWRMSKNVPDGX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assay
Measurement: EC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 440.46, ALogP 4.69, HBA 6, HBD 1, PSA 81.01, QED 0.46
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChIKey: DDUMZIDIZMKBIB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 381.38, ALogP 3.98, HBA 3, HBD 3, PSA 84.22, QED 0.58
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)N4CCC(O)C4)CC3)s2)cc1
InChIKey: QJEVQHLBNHOTDQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 466.61, ALogP 3.06, HBA 8, HBD 2, PSA 86.52, QED 0.58
Compound (SMILES): N#Cc1cccc(Nc2nc(-c3ccncc3)nc3ccc([N+](=O)[O-])cc23)c1
InChIKey: UBDOYGVMAGRXTP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells overexpressing BCRP assessed as enhancement of SN-38-induced cytotoxicity incubated for 72 hrs by MTT assay
Measurement: EC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 368.36, ALogP 4.22, HBA 7, HBD 1, PSA 117.63, QED 0.42
Compound (SMILES): CCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: BBACBIVGDBWZLK-ZHAKMVSLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 443.63, ALogP 5.8, HBA 3, HBD 1, PSA 40.54, QED 0.59
Compound (SMILES): O=C(O)CNC(=O)c1c(O)ccc2ccnn12
InChIKey: BFPCNWFESDRJTC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO release after 24 hrs by ELISA
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.2, ALogP -0.15, HBA 5, HBD 3, PSA 103.93, QED 0.69
Compound (SMILES): COc1cc2c(cc1O)C(=O)C(Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(C)=O)C2
InChIKey: CZZJEWJXUQCNIT-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.92, ALogP 4.19, HBA 4, HBD 1, PSA 67.48, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)[C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GOSHIBGNLKXPDZ-UIBJNVAWSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of recombinant human C-terminal His10-tagged cathepsin E (Gln18 to Pro396 residues) using Mca-Gly-Lys-Pro-Ile-Leu-PhePhe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate pretreated for 15 mins followed by substrate addition measured at 5 mins interval for 120 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 965.16, ALogP 0.26, HBA 11, HBD 8, PSA 298.18, QED 0.06
Compound (SMILES): O=C1NC(=S)N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: LSLNGFZUTDYCNC-DHDCSXOGSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 344.82, ALogP 3.26, HBA 3, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): Cc1cccnc1NC(=O)C(C)c1ccc(Nc2ccnc3c(C(F)(F)F)cccc23)cc1
InChIKey: HSUFNJCMVCJLHR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 450.46, ALogP 6.44, HBA 4, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): OC(Cn1cncc1-c1cc2cc(Br)ccc2[nH]1)c1ccccc1
InChIKey: KTIRFPFFOXIVKR-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 production using L-tryptophan as substrate after 1 hr
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 382.26, ALogP 4.53, HBA 3, HBD 2, PSA 53.84, QED 0.55
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccn3)cc21
InChIKey: FEKVOIYCAPBRPC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 4.04, HBA 6, HBD 1, PSA 86.47, QED 0.55
Compound (SMILES): Cc1cccc(-c2c(C(F)(F)F)nc3c(-c4cccc(C)c4)cccc3c2-c2cccc(C)c2)c1
InChIKey: RKCNCULEVVVMBM-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human full length NPP3 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.53, ALogP 9.18, HBA 1, HBD 0, PSA 12.89, QED 0.26
Compound (SMILES): CON(C)C(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: YIVHYRNDAKHULZ-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.58, ALogP 4.46, HBA 7, HBD 1, PSA 94.17, QED 0.52
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1
InChIKey: YWYNGONSCKJMOW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 497.99, ALogP 7.15, HBA 5, HBD 3, PSA 92.08, QED 0.22
Compound (SMILES): COCCSc1nc(C)c(-c2ccnc(Nc3ccc(OC)cc3OC)n2)s1
InChIKey: BDOBQFSRLPNYSJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 418.54, ALogP 4.41, HBA 9, HBD 1, PSA 78.39, QED 0.4
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccccc4C3)c(O)cc2O)cc1C
InChIKey: GSUOEUMKFYZFQQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-GDA from Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 391.49, ALogP 5.02, HBA 4, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): O=C(O)CNC(=O)c1c(O)cc(-c2cccc(Cl)c2)c2ncnn12
InChIKey: CIXBAFMBCRIXFP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO release after 24 hrs by ELISA
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 346.73, ALogP 1.57, HBA 6, HBD 3, PSA 116.82, QED 0.66
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CCC3)cc2)Oc2ccc(O)cc21
InChIKey: MCHMIAOISTZARG-BVFFRPSBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Breast Cancer Cell Viability Assay: MCF-7 cells were adjusted to a concentration of 40,000 cells per mL in RPMI containing 10% FBS and 20 mM HEPES. 16 microliters of the cell suspension (640 cells) was added to each well of a 384 well plate, and the cells were incubated overnight to allow the cells to adhere. The following day a 10 point, serial 1:5 dilution of each compound was added to the cells in 16 μL at a final concentration ranging from 10-0.000005 μM. After 5 days' compound exposure, 16 μL of CellTiter-GLo (Promega, Madison Wis.) was added to the cells, and the relative luminescence units (RLUs) of each well were determined. CellTiter-Glo added to 32 μL of medium without cells was used to obtain a background value. The Percent viability of each sample was determined as follows: (RLU sample−RLU background/RLU untreated cells−RLU background)×100=% viability. % Viability relative to Fulvestrant is calculated as follows: 100−{100*[(100−% viability of Example)/(100−% viability of Fulvestrant)]}.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.54, ALogP 5.64, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C4CCC4)CC3)cc2F)c1.O=CO
InChIKey: MJLCGOHHRAZHRT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 596.73, ALogP 3.6, HBA 9, HBD 1, PSA 100.13, QED 0.4
Compound (SMILES): CO[C@H]1Cc2ccccc2C2(CCC(NCc3ccccc3)CC2)O1
InChIKey: BITTYRNNBNMMOO-ZJBPFHOOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 337.46, ALogP 4.16, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)CC(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: IMJGFZMIQPAOHN-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 119.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 494.04, ALogP 4.28, HBA 7, HBD 3, PSA 127.07, QED 0.4
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QRLIJDGVRXVHQD-UVMPBBQUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of full length FXR (unknown origin) expressed in HEK293 cells co-expressing pSG5RXR/pGL4.74/ pGL4.23(IR1)X3 after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 554.72, ALogP 2.3, HBA 8, HBD 6, PSA 156.91, QED 0.26
Compound (SMILES): CC1(OC(=O)N2C[C@H]3COC[C@@H](C2)[C@@H]3Oc2ncnc(Nc3ccc(C#N)cc3Cl)c2F)CC1
InChIKey: GGGQAINRVWEOJV-QWHZDKJVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 assessed as increase in cAMP level
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 487.92, ALogP 3.9, HBA 8, HBD 1, PSA 109.6, QED 0.68