lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc([C@H](c2cc3cc(Br)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OCC)n1
InChIKey: WCXUNBJLKJNUAE-ZFEZZJPFSA-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 633.58, ALogP 7.52, HBA 7, HBD 1, PSA 77.19, QED 0.15
Compound (SMILES): N#Cc1cnc(Cl)nc1Oc1ccccc1
InChIKey: IPAJUSAALYPQBE-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 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 231.64, ALogP 2.79, HBA 4, HBD 0, PSA 58.8, QED 0.75
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCCCCCN2CCC(C)CC2)cc1.O=C(O)C(=O)O
InChIKey: ZTFZYKDEJXPZGX-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 = 308.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 373.63, ALogP 6.83, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIKey: LRXYFJZARHSHQC-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 357.44, ALogP 2.42, HBA 4, HBD 1, PSA 71.41, QED 0.78
Compound (SMILES): CCC(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: ICCXXHXJOOYGBN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.39, ALogP 5.34, HBA 1, HBD 2, PSA 44.89, QED 0.53
Compound (SMILES): COC[C@@H]1CN[C@H]2CC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: DRKVKHDMRAXUGE-SLEUVZQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 300.23, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3c(-c4ccc(F)c(C)c4)nc4cccnn34)ccn2)cc1
InChIKey: RASYCTOLUDYCNH-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 437.48, ALogP 5.47, HBA 5, HBD 1, PSA 72.18, QED 0.4
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)N[C@@H](Cc3cccnc3)C(=O)NC3(C#N)CCS(=O)(=O)CC3)s2)CC1
InChIKey: JMIJUWORNBQIEY-NRFANRHFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 544.7, ALogP 0.82, HBA 9, HBD 2, PSA 135.5, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3nc(Nc4ccccc4)n(C(C)C)c3n2)c(OC)cc1N(C)CCN(C)C
InChIKey: XLCHXLXCPOKMKK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 543.68, ALogP 5.03, HBA 10, HBD 3, PSA 112.47, QED 0.21
Compound (SMILES): CC(C)c1noc(N2CCC3(CC2)CC(CCCOc2ccc(S(C)(=O)=O)cc2)C3)n1
InChIKey: SVGDBEIHUBDUHB-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 447.6, ALogP 4.45, HBA 7, HBD 0, PSA 85.53, QED 0.55
Compound (SMILES): c1ccc(-c2cc(CNCCN3CCCCC3)cc(CNCCN3CCCCC3)c2)c(CN2CCCCC2)c1
InChIKey: PJLAYHOPPMRSOF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.83, ALogP 5.49, HBA 5, HBD 2, PSA 33.78, QED 0.33
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIKey: UCFDQVWCRWLLDS-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 375.43, ALogP 2, HBA 5, HBD 1, PSA 82.19, QED 0.75
Compound (SMILES): CC(=O)c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIKey: WYGGUTNTGGVGNR-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 281.31, ALogP 2.14, HBA 5, HBD 0, PSA 56.89, QED 0.68
Compound (SMILES): Cc1cccc(CN2CCC(NC(=O)Nc3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: BPXTVKJDWFUPCM-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 391.44, ALogP 4.8, HBA 2, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)c1Cc1ccc(C(=O)O)cc1
InChIKey: RZYQFJJTYVZTQT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 399.37, ALogP 4.67, HBA 4, HBD 1, PSA 78.91, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2CCc2ccc(C(=O)NO)cc2)cc1
InChIKey: ODHVUSPRDGLBDO-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 = 1071 nM (pChEMBL 5.96999979019165)
Descriptors: MW 389.38, ALogP 4.24, HBA 4, HBD 2, PSA 67.15, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(Br)c3)CC2C(=O)NO)cc1
InChIKey: JUBZWSCYCNUTMB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 498.36, ALogP 1.48, HBA 6, HBD 2, PSA 116.25, QED 0.48
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3)cc2)nc2cnccc2c1C(=O)O
InChIKey: QTJZVPVLAFKPGP-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 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 340.38, ALogP 4.97, HBA 3, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3ccoc3)c2)C1=O
InChIKey: REHYMLFFVMQUJM-OAQYLSRUSA-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 524.02, ALogP 3.71, HBA 6, HBD 2, PSA 99.41, QED 0.44
Compound (SMILES): c1cnc(-c2nc(-c3cccs3)cs2)nc1
InChIKey: MFXRJUUEDPVMKZ-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 = 3482.15 nM (pChEMBL 5.460000038146973)
Descriptors: MW 245.33, ALogP 3.33, HBA 5, HBD 0, PSA 38.67, QED 0.69
Compound (SMILES): COc1cc(OC)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIKey: LEPCCNITSOTMTI-ZQGJOIPISA-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 416.47, ALogP 0.91, HBA 7, HBD 4, PSA 108.61, QED 0.55
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NCC3CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: ZHXUSEQUGZXZDQ-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 507.72, ALogP 4.97, HBA 6, HBD 2, PSA 99.56, QED 0.47
Compound (SMILES): CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)N3CCCC3)c(F)c1)C2
InChIKey: BAJCRGLBSKKOHP-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 460.59, ALogP 5.26, HBA 4, HBD 0, PSA 59.08, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)nc1Oc1cccc2ocnc12
InChIKey: DETGPHSLFBGTLY-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 291.65, ALogP 3.58, HBA 6, HBD 0, PSA 91.29, QED 0.42
Compound (SMILES): O/N=C(\Cc1ccccc1)c1nc2cc(Br)ccc2o1
InChIKey: GALIUHKYKSOKKJ-QGOAFFKASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 1 to 5 mins followed by substrate addition
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.17, ALogP 4.01, HBA 4, HBD 1, PSA 58.62, QED 0.45
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCCCCN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: BQPLIGHKIQEEOM-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 = 128.3 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.6, ALogP 6.58, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1
InChIKey: QKYBZJLEMOZFFU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 381.52, ALogP 4.55, HBA 4, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): NCCCOc1ccc(CNc2nc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3s2)cc1.O=C(O)C(F)(F)F
InChIKey: NGISVWCBAVOZHG-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as decrease in KCl-induced calcium mobilization measured after 600 secs post compound addition and 300 secs post KCl addition in presence of CaV1 blocker nifedipine by calcium 4 dye-based FLIPR assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 473.52, ALogP 6.45, HBA 6, HBD 2, PSA 69.4, QED 0.27
Compound (SMILES): CCC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)N(C)C
InChIKey: HOXGICVBHXJSEI-BJDJZHNGSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77760
Assay: Inhibition of African green monkey SOAT1 expressed in CHO cells assessed as decrease in [14C]CE synthesis from [14C]oleic acid after 6 hrs
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 491.11, ALogP 5.17, HBA 3, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIKey: KNIIBCIANRMVRA-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 615.48, ALogP 5.72, HBA 9, HBD 2, PSA 136.81, QED 0.2
Compound (SMILES): Nc1nc(N)c2nc(/C=C/C(=O)/C=C/c3ccccc3)ccc2n1
InChIKey: FPWCTWGXNRPMEV-KZZDLZNXSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 70510 nM (pChEMBL 4.150000095367432)
Descriptors: MW 317.35, ALogP 2.48, HBA 6, HBD 2, PSA 107.78, QED 0.72
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2cnc(C(F)(F)F)cc2c1C(=O)O
InChIKey: SULCGJWNIGEVLY-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 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 426.37, ALogP 6.13, HBA 3, HBD 1, PSA 63.08, QED 0.4
Compound (SMILES): C#Cc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YPFCCQUUZJDQAM-UXHICEINSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 273.38, ALogP 3.95, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CCC(=O)NCC3(CO)CC3)c2)NC(=O)N1
InChIKey: MRFFVYCGQCPHFX-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.57, ALogP 2.79, HBA 5, HBD 6, PSA 148.24, QED 0.26
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@@H](CCC(=O)O)NC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: YHZWLQUCSGHPAX-QGZVFWFLSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 472.5, ALogP 1.51, HBA 7, HBD 2, PSA 138.37, QED 0.59
Compound (SMILES): Cc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: JYHRPGPKUARAOF-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 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 361.27, ALogP 5.46, HBA 3, HBD 0, PSA 27.05, QED 0.58
Compound (SMILES): COc1cc2ccc(Br)cc2cc1[C@@H](c1cnc(OC)c(OC)c1)[C@@](O)(CCN(C)C)c1cccc2ccoc12
InChIKey: CBPOXKZVOVVVMF-QLWXXVCSSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 605.53, ALogP 6.74, HBA 7, HBD 1, PSA 77.19, QED 0.19
Compound (SMILES): CN(CC(=O)O)C(=O)c1cc(NC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1
InChIKey: CAFLPFDBXGRCNH-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAAO using D-kynurenine as substrate
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 448.07, ALogP 2.28, HBA 3, HBD 4, PSA 118.29, QED 0.56
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C#CCNc3ccccc3)c3c(N)ncnc32)C1
InChIKey: UMSCVLWIMXXFOE-QGZVFWFLSA-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 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 401.47, ALogP 2.22, HBA 7, HBD 2, PSA 101.96, QED 0.51
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCc3ccccc3)c3ccccc3n2)CC1
InChIKey: PCNIQWGASUGNKK-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 476.53, ALogP 2.84, HBA 6, HBD 1, PSA 101.07, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: CRJOTIVIHHXBSQ-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 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 375.35, ALogP 4.04, HBA 4, HBD 2, PSA 67.15, QED 0.53
Compound (SMILES): O=C(O)CC(O)/C=N/c1ccc(O)c(O)c1O
InChIKey: MALUYRTVEIIZCN-NYYWCZLTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 subtype C integrase in presence of biotinylated DNA by colorimetric analysis
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 241.2, ALogP 0.34, HBA 6, HBD 5, PSA 130.58, QED 0.38
Compound (SMILES): CCOC(=O)c1c(N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n(C)c1=O
InChIKey: RPWMLZCKSOMJJA-UHFFFAOYSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 409.46, ALogP 3.18, HBA 6, HBD 0, PSA 54.78, QED 0.62
Compound (SMILES): COc1cc(C(=O)NCC(=O)N2CCN(C(=O)NC(C)(C)C)CC2)nc2ccccc12
InChIKey: QTYSIBNFUZCPPY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 427.51, ALogP 1.63, HBA 5, HBD 2, PSA 103.87, QED 0.77
Compound (SMILES): O=C(N[C@H]1CC(O)CC[C@@H]1O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cccnc12
InChIKey: WEOLWRJLCJEKBL-KAOUJKNGSA-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 > 72 nM (pChEMBL 7.14300012588501)
Descriptors: MW 431.5, ALogP 2.27, HBA 7, HBD 3, PSA 105.2, QED 0.45
Compound (SMILES): CCCCS(=O)(=O)Nc1cc(-c2ccc3ncnc(NCCN(C)C)c3c2)cnc1OC
InChIKey: VDGUUKJODYFDFX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal His6-tagged full length PI3K p110alpha (unknown origin)/recombinant untagged full length p85alpha (unknown origin) expressed in baculovirus infected Sf21 insect cells by ELISA
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 458.59, ALogP 3.22, HBA 8, HBD 2, PSA 109.34, QED 0.45
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CC(=O)O)c2)cc1
InChIKey: FFTPNIPITOCIIC-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 489.63, ALogP 4.53, HBA 5, HBD 1, PSA 93.14, QED 0.5
Compound (SMILES): CCN(C(C)=O)c1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: KWGRLIHEOFYKAP-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 328.42, ALogP 5.36, HBA 1, HBD 1, PSA 36.1, QED 0.54
Compound (SMILES): O=C(NO)C1CN(C(=O)c2ccc(Br)cc2)CCN1S(=O)(=O)c1ccccc1
InChIKey: SGEVKLOKXTVCJE-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 468.33, ALogP 1.47, HBA 5, HBD 2, PSA 107.02, QED 0.52
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIKey: QIEVBHRUPLMWFP-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 342.42, ALogP 2.97, HBA 4, HBD 1, PSA 68.17, QED 0.79
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(CN)cc4)n3)c2c1
InChIKey: PJOIFMZNPPOQBO-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 358.45, ALogP 3.76, HBA 6, HBD 2, PSA 81.65, QED 0.57
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(N[C@@H](C)C3CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: WDKMUAGGFWOXQT-FGKHMDTNSA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 521.75, ALogP 5.36, HBA 6, HBD 2, PSA 99.56, QED 0.44
Compound (SMILES): Cc1ccc(-c2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: LKBZHRSAENXIOI-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 279.3, ALogP 2.94, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Cc1c(-c2ccc(-c3cccnc3Cl)cc2)nc2cnccc2c1C(=O)O
InChIKey: XQLGMNLURFFLAQ-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 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 375.82, ALogP 5.02, HBA 4, HBD 1, PSA 75.97, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC[C@@H](N(C)c3ncnc4[nH]ccc34)C2)cc1
InChIKey: INCBFPKZAVUKES-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866-end residues) in presence of ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 371.47, ALogP 2.17, HBA 5, HBD 1, PSA 82.19, QED 0.76
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCCCN2CCC(C)CC2)cc1.O=C(O)C(=O)O
InChIKey: GWEMWWGWHBOTSA-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 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 345.57, ALogP 6.05, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Cn3nc(-c4cnn(C)c4)c4ccccc4c3=O)cc2)CC1
InChIKey: YECBARDDCVULIS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using kemptide as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 456.55, ALogP 2.67, HBA 7, HBD 1, PSA 85.05, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CCC(CCOc3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIKey: JDNAJPUWEMIQHW-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 451.63, ALogP 5.07, HBA 5, HBD 0, PSA 72.91, QED 0.63
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DGBDRVWGIGJKKS-IZQLZLHJSA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 458.64, ALogP 6.1, HBA 4, HBD 1, PSA 80.67, QED 0.27
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(=O)C2(Nc1ccccc1)C(F)(F)F
InChIKey: FPSAFZHKLNUNBF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of human coxsackievirus B3 protease 3C expressed in Escherichia coli (BL21) using fluorogenic-Dabcyl-KEALFQGPPQFE-Edans as substrate after 1 hr by FRET assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 339.31, ALogP 3.6, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: XBFANBVJNPHYGC-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.86, ALogP 5.14, HBA 2, HBD 2, PSA 44.37, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(OC)cc3OC)n2)c1
InChIKey: IZXAWICOIQJFFX-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 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 434.46, ALogP 4.01, HBA 7, HBD 4, PSA 126.5, QED 0.39
Compound (SMILES): O=C(NOCCO)c1cc2c(c(F)c1Nc1ccc(Br)cc1Cl)OCC2
InChIKey: SILGQAMKYFLQJX-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 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 445.67, ALogP 3.57, HBA 5, HBD 3, PSA 79.82, QED 0.47
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4F)n3)c2c1
InChIKey: PLGUCBXOJHSJEN-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.41, ALogP 4.14, HBA 6, HBD 2, PSA 92.93, QED 0.53
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3cccc(CO)n3)ns2)n1
InChIKey: IHPKXSCATRDYFP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 418.49, ALogP 3.11, HBA 9, HBD 3, PSA 116.91, QED 0.39
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccc(C(F)(F)F)c3)cnn12
InChIKey: REUPJDSHRFDHTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 346.27, ALogP 2.49, HBA 5, HBD 2, PSA 91.73, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: JZTUKWPZYXUZMX-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 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 403.35, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.47
Compound (SMILES): Cc1ccc(-c2nc(O)c(O)c(C(=O)O)n2)cc1Cl
InChIKey: HDWXSDRTLLEDOI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 280.67, ALogP 2.21, HBA 5, HBD 3, PSA 103.54, QED 0.78
Compound (SMILES): COc1cccc(OC)c1C(=O)N[C@H](c1ccccc1)C12CCC(CC1)CN2C
InChIKey: QOZFBZMAEMIROI-XAHYOPIXSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 394.52, ALogP 4.05, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCC2(CC1)OCCc1ccsc12
InChIKey: AMGGALJDNPCHAR-UHFFFAOYSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine and alpha-ketoglutaric acid as substrate by spectrophotometric analysis
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 349.4, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN(C)C[C@]1(c2ccc3ccccc3c2)CC[C@](C)(O)CC1
InChIKey: BCCQIRBEFSTJID-MXVIHJGJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin)-mediated uptake
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 297.44, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccc(Cl)c2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: DBZGRPGJRAMVHU-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 544.89, ALogP 3.36, HBA 5, HBD 2, PSA 113.01, QED 0.37
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: AIFXAXRMMBWMAG-OVLUFEKXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal His6-tagged recombinant human Brd4 BD2 expressed in Escherichia coli BL21 (DE3) assessed as compound binary complex formation by isothermal titration calorimetry-based assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 992.64, ALogP 7.31, HBA 11, HBD 5, PSA 191.53, QED 0.06
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(I)n2)CC1
InChIKey: AEJRXPOAWTVMBU-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 589.48, ALogP 2.53, HBA 5, HBD 2, PSA 94.64, QED 0.18
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1)c1ccc(Cl)cc1
InChIKey: YXMVXKUNWXKVSB-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 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 390.83, ALogP 4.72, HBA 3, HBD 3, PSA 86.88, QED 0.47
Compound (SMILES): CCOc1c2c(c(OCC)c3cc(F)ccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O
InChIKey: LVJSAFQHRMNIGL-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 437.42, ALogP 4.2, HBA 5, HBD 1, PSA 93.14, QED 0.56
Compound (SMILES): C[C@@H]1c2n[nH]cc2CN1C1=NC(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2N1
InChIKey: RLIXQSWDLDFNLY-ZIFPNCEFSA-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 487.46, ALogP 3.81, HBA 6, HBD 4, PSA 111.43, QED 0.42
Compound (SMILES): Cc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1C(O)c1ccc(-c2cscn2)cc1
InChIKey: FKNIZAFRTRJMGN-LTGDSAQFSA-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 > 4150 nM (pChEMBL 5.381999969482422)
Descriptors: MW 425.51, ALogP 2.47, HBA 7, HBD 3, PSA 104.57, QED 0.58
Compound (SMILES): Cc1ccc(-c2ccc(-c3nc4ccc(Cl)cc4c(C(=O)O)c3C)cc2)c(Cl)n1
InChIKey: LDTPIWAEHASUCJ-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 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 423.3, ALogP 6.59, HBA 3, HBD 1, PSA 63.08, QED 0.38
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cn3cccc(C)c3=O)ns2)n1
InChIKey: PDEYSICBOCYERS-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 418.49, ALogP 3.15, HBA 9, HBD 2, PSA 105.79, QED 0.45
Compound (SMILES): CN1CCCC(c2cccc(C(=O)N[C@@H](Cc3cccnc3)C(=O)NC3(C#N)CC3)c2)C1
InChIKey: SQOYGFQFQSQJBR-KEKNWZKVSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 431.54, ALogP 2.4, HBA 5, HBD 2, PSA 98.12, QED 0.7
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)O[C@H](C2(F)CC2)[C@@H]1F
InChIKey: IGZKUFGUJFXVMF-TXPKVOOTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21(DE3) using Biotin-epsilon-amino-n-capronic acid-SEVNLDAEFRHDSGC-Eu after 3 hrs by HTRF assay
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 453.4, ALogP 2.94, HBA 7, HBD 2, PSA 111.72, QED 0.65
Compound (SMILES): CCNC(=O)c1cn(C)c(=O)c2ccccc12
InChIKey: ZOXNCOXXBARVIR-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 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 230.27, ALogP 1.29, HBA 3, HBD 1, PSA 51.1, QED 0.84
Compound (SMILES): CCC(=O)Nc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)sc2n1
InChIKey: PFGIZSASYPLVGU-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 519.56, ALogP 4.5, HBA 8, HBD 2, PSA 123.17, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: OIHLEPKOXXIGKU-PAVJOINQSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP level after 5 hrs by CRE driven luciferase reporter gene assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 3471.86
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: JKHAXURJIZDRKK-VHSSKADRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 430.53, ALogP 1.22, HBA 6, HBD 3, PSA 111.63, QED 0.64
Compound (SMILES): CCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(C(=O)CC#N)C1
InChIKey: KOMIKAGNHQOPLS-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 298.35, ALogP 1.3, HBA 5, HBD 1, PSA 88.91, QED 0.92
Compound (SMILES): COc1ccccc1C(=O)c1sc(N)nc1-c1cc(Br)cc(C(F)(F)F)c1
InChIKey: ADDOIYMHFUYNHI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at after 1 hr by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 457.27, ALogP 5.41, HBA 5, HBD 1, PSA 65.21, QED 0.53
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1)C1CN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)CCS1
InChIKey: AEPIVQBPENZLSJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 1311 nM (pChEMBL 5.880000114440918)
Descriptors: MW 633.75, ALogP 5.5, HBA 7, HBD 2, PSA 107.11, QED 0.24
Compound (SMILES): Oc1cccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1
InChIKey: UPJQFPBIFZYRLB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured for 45 mins by Ellmans microplate assay
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 312.37, ALogP 5.12, HBA 2, HBD 2, PSA 48.91, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1-c1cccc2c1[nH]c1ccccc12)c1ccco1
InChIKey: YJKLPZRHTOPRLC-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 352.39, ALogP 5.83, HBA 2, HBD 2, PSA 58.03, QED 0.43
Compound (SMILES): O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c(O)c(O)c12
InChIKey: QROVKHNSSZVWOW-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 475.48, ALogP 4.53, HBA 7, HBD 4, PSA 137.07, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)CC(CCOc1ccc(S(C)(=O)=O)cc1)C2
InChIKey: XNKAQPHPBVHTCY-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 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 423.58, ALogP 4.29, HBA 5, HBD 0, PSA 72.91, QED 0.71