lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(=O)n(C)cc(-c3cccc(NS(C)(=O)=O)c3)c2c1
InChIKey: YLQFVVLUOPIKAX-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 2.89, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCNCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: XQNVPMXXSFWGDE-DKHFRPBWSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 630.96, ALogP 8.21, HBA 4, HBD 4, PSA 81.59, QED 0.15
Compound (SMILES): CN(C)CCOc1ccc(Nc2ncc3nc(Sc4ccc(F)cc4)n(C4CCOCC4)c3n2)cc1
InChIKey: YVXVVBRYZHAWFN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 508.62, ALogP 5.15, HBA 9, HBD 1, PSA 77.33, QED 0.33
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(S(N)(=O)=O)c2)cc1
InChIKey: HZTQGCGGNAIHBO-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 510.68, ALogP 3.55, HBA 6, HBD 1, PSA 116, QED 0.52
Compound (SMILES): CCCCCCC(C)NC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: JAGBBCKTZUCCAB-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 520.61, ALogP 5.06, HBA 4, HBD 5, PSA 128.01, QED 0.24
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FQPYDDPGOROZFM-JRMIMQNLSA-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 430.59, ALogP 5.32, HBA 4, HBD 1, PSA 80.67, QED 0.46
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1cccs1)C(=O)N1CCN(c2cccc(C)n2)CC1
InChIKey: QXCXTPDQKWXAQC-NRFANRHFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 5560 nM (pChEMBL 5.25)
Descriptors: MW 483.64, ALogP 2.3, HBA 6, HBD 2, PSA 94.64, QED 0.38
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(C(C)(C)C)n2)CC1
InChIKey: ALAZHWIZHNQBFD-DEOSSOPVSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 519.69, ALogP 3.23, HBA 5, HBD 2, PSA 94.64, QED 0.35
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)Oc2ccc(Cl)cc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: TUWZCHPVBZVALC-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 560.88, ALogP 3.71, HBA 6, HBD 2, PSA 122.24, QED 0.35
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(C(F)(F)F)cc2)c1
InChIKey: SPGCFZXNJYGZNU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) preincubated with enzyme
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 363.3, ALogP 3.56, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(-c3ccccc3)o2)c1
InChIKey: SFBRQCVEPNGOOB-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 assessed as change in rate of decolouration of DCPIP measured over 1 min by spectrophotometric method
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 277.32, ALogP 4.57, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2F)c1
InChIKey: DOZDKMPUJLMVHD-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 347.73, ALogP 3.34, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): Cc1cc(C)n2nc(Cn3cc(Cn4ccc5nc(-c6ccccc6F)nc-5c4)nn3)nc2n1
InChIKey: HVTDSFFWJNTNAG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus genotype 1b NS5B RNA-dependent-RNA polymerase assessed as reduction in viral replication after 72 hrs by indirect immunofluorescence assay
Measurement: EC50 = 83.75 nM (pChEMBL 7.079999923706055)
Descriptors: MW 454.47, ALogP 2.93, HBA 10, HBD 0, PSA 104.5, QED 0.39
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCCCC(=O)Nc3ccc(C#N)cc3)ccc21
InChIKey: WUKNQQGJECYIRR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.53, ALogP 5.82, HBA 4, HBD 2, PSA 86.92, QED 0.34
Compound (SMILES): CS(=O)(=O)[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: FYIVIVARADFZKS-BHVANESWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 679.78, ALogP 4.57, HBA 8, HBD 2, PSA 141.25, QED 0.24
Compound (SMILES): CCOc1cc([C@H](c2cc3cc(C#N)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OC)n1
InChIKey: SXPQEPBCFDSEGM-ZFEZZJPFSA-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 565.67, ALogP 6.24, HBA 8, HBD 1, PSA 100.98, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Br)CC2C(=O)NO)cc1
InChIKey: LPZWRDQPZQYVPW-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 498.36, ALogP 1.48, HBA 6, HBD 2, PSA 116.25, QED 0.48
Compound (SMILES): Cc1[nH]c(=O)c(C(=O)N[C@H]2CC(O)CC[C@@H]2O)cc1Cc1ccc(-n2cccn2)cc1
InChIKey: ISSGONJRBPLNHI-LLQWEQGGSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.49, ALogP 1.46, HBA 6, HBD 4, PSA 120.24, QED 0.5
Compound (SMILES): O=C(CN1CCCC(c2cn(-c3ccc4[nH]nc(-c5ccc(F)cc5)c4c3)nn2)C1)N1CC=C(c2ccc(-c3ncccn3)cc2)CC1
InChIKey: QBSIKUKWHFIUFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 639.74, ALogP 5.9, HBA 8, HBD 1, PSA 108.72, QED 0.23
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: UMOAAMQGRRCHPA-GJCOWUBNSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.63, ALogP 6.64, HBA 2, HBD 2, PSA 66.4, QED 0.19
Compound (SMILES): CCOC(=O)c1c(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2n(CC)c1=O
InChIKey: PZMZJTXDVDTCEU-UHFFFAOYSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase
Measurement: Ki = 20160 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.52, ALogP 3.26, HBA 7, HBD 0, PSA 81.08, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CC5)C4)c3c2)cn1
InChIKey: VHJUNSAHYMIUCR-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin) using lipid substrate after 40 mins by kinase-Glo assay
Measurement: IC50 = 220.3 nM (pChEMBL 6.659999847412109)
Descriptors: MW 389.46, ALogP 3.12, HBA 6, HBD 1, PSA 80.24, QED 0.72
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(O)C(F)(F)F)cc4)n3)c2c1
InChIKey: FJJYLFOCODVIDG-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.43, ALogP 4.9, HBA 6, HBD 2, PSA 75.86, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NO)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Br)cc1
InChIKey: SRUSGFVPPVTIQP-YYSDWVBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 547.41, ALogP 4.43, HBA 4, HBD 5, PSA 123.32, QED 0.13
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(N(C)CC3CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: VVPMPNSAQCKPKG-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 521.75, ALogP 5, HBA 6, HBD 1, PSA 90.77, QED 0.48
Compound (SMILES): CSc1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: AIKRUOOPPUHHRQ-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 > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 355.51, ALogP 4.19, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1[N+](=O)[O-]
InChIKey: YSHINJOWYCKPPB-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin) using lipid substrate after 40 mins by kinase-Glo assay
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 478.51, ALogP 3.05, HBA 9, HBD 1, PSA 132.61, QED 0.42
Compound (SMILES): Cl.Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)CCC(=O)NCCCNCCCNC(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1
InChIKey: YDDOAPQWJXNTGN-KKXMJGKMSA-N
Target: HDAC1/REST corepressor 3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P2K3
Assay: Inhibition of HDAC1/CoREST3 in HEK293 whole cell extract using fluorescent acetylated histone peptide as substrate after 60 mins by fluorescence based assay
Measurement: Ki = 26.87 nM (pChEMBL 7.570000171661377)
Descriptors: MW 651.81, ALogP 2.92, HBA 8, HBD 8, PSA 203.78, QED 0.05
Compound (SMILES): O=C(Nc1cccc(CN2CCOCC2)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: VLCSSJNHIVXSSW-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 > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 408.55, ALogP 3.3, HBA 4, HBD 2, PSA 56.84, QED 0.77
Compound (SMILES): COCCCC1CCCCN1C(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: FKHACMIQRQBFHP-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 548.62, ALogP 4.39, HBA 5, HBD 4, PSA 128.45, QED 0.31
Compound (SMILES): Nc1nc(-c2cccc(C(F)(F)F)c2)c(C(=O)c2c(F)cccc2Cl)s1
InChIKey: RYLAGSWTOWKFND-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 400.78, ALogP 5.43, HBA 4, HBD 1, PSA 55.98, QED 0.47
Compound (SMILES): COc1ccc(C(NC(=O)c2cccc(C(F)(F)F)c2Cl)C23CCC(CC2)CN3C)cc1
InChIKey: SIMBCGZPFCTLFN-UHFFFAOYSA-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 = 1759 nM (pChEMBL 5.75)
Descriptors: MW 466.93, ALogP 5.71, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): N#CC1(NC(=O)c2ccc3c([N+](=O)[O-])ccc(O)c3n2)CC1
InChIKey: DSTGJYNMVIWQMO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed inhibition of recombinant human cathepsin B endopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Z-Arg-Arg-AMC as substrate in presence of pH 6 phosphate buffer by fluorescence assay
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 298.26, ALogP 1.63, HBA 6, HBD 2, PSA 129.15, QED 0.65
Compound (SMILES): Cc1c(-c2ccc(-c3cccnc3Cl)cc2)nc2cnc(C(F)(F)F)cc2c1C(=O)O
InChIKey: BUPWXXSWZSAOHA-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 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.81, ALogP 6.04, HBA 4, HBD 1, PSA 75.97, QED 0.39
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cn3cccc3)ns2)n1
InChIKey: RKRJYSMZCAUETE-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 376.45, ALogP 3.48, HBA 8, HBD 2, PSA 88.72, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: MVQSZXIVEQECJQ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 438.56, ALogP 3.11, HBA 8, HBD 3, PSA 102.07, QED 0.5
Compound (SMILES): CCN(CCCCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccccc1N(C)C
InChIKey: CSWIIFCYYUHBNG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 471.67, ALogP 5.23, HBA 7, HBD 0, PSA 46.94, QED 0.32
Compound (SMILES): Cc1n[nH]cc1CNc1nc(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2n1
InChIKey: QMFFATABNJILJE-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 473.43, ALogP 4.14, HBA 6, HBD 4, PSA 121.61, QED 0.3
Compound (SMILES): O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3ccc(Cl)cc3)c(O)c(O)c12
InChIKey: UWXXUPUPPCXMBZ-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 433.83, ALogP 3.52, HBA 7, HBD 4, PSA 137.07, QED 0.29
Compound (SMILES): CC(C)(C)c1ccccc1NC(=O)C(=O)N1CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1
InChIKey: PCAVBFHENHFGTI-QRWLVFNGSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 609.57, ALogP 3.33, HBA 6, HBD 3, PSA 142.11, QED 0.23
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCCN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: MZSNHXJFDSBOBA-YQUHGRJISA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 600.93, ALogP 8.97, HBA 3, HBD 3, PSA 75.35, QED 0.21
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1Br
InChIKey: UGDBBQKBNABSRQ-GDNBJRDFSA-N
Target: LgtC (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q93EK7
Assay: Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using UDP-Gal/lactose as substrate preincubated for 30 mins with UDP-Gal followed by lactose addition measured after 20 mins in presence of MnCl2 and calf intestinal phosphatase by malachite green dye based enzyme-coupled colorimetric assay relative to control
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.23, ALogP 4.26, HBA 3, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(C4=Nc5cscc5NC(=O)C4)cc3)cc2C(F)(F)F)CC1
InChIKey: OKHZIVXQKINVAO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) after 40 mins in presence of [gamma-33P]-ATP by liquid scintillation counting method
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 570.64, ALogP 6.01, HBA 6, HBD 3, PSA 89.07, QED 0.34
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2noc3ccccc23)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: XFSADGAYJHERCO-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 551.45, ALogP 2.84, HBA 7, HBD 2, PSA 139.04, QED 0.31
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccncc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: YKQSNKYYLKARPT-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 410.48, ALogP 3.26, HBA 4, HBD 2, PSA 94.88, QED 0.63
Compound (SMILES): CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SZXFBHIHYFGFQF-FKIHWARDSA-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 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 430.63, ALogP 6.53, HBA 3, HBD 1, PSA 63.6, QED 0.28
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C#CCCc3ccccc3)c3c(N)ncnc32)C1
InChIKey: GRZTYKDRYYVJKO-GOSISDBHSA-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 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 400.49, ALogP 2.74, HBA 6, HBD 1, PSA 89.93, QED 0.54
Compound (SMILES): COc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: SVCKUILRFZXYLH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) preincubated with enzyme
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 325.32, ALogP 2.55, HBA 6, HBD 1, PSA 86.47, QED 0.75
Compound (SMILES): CC(C)(C#N)c1cccc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1
InChIKey: RMKFZDYJGGBHKL-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 (unknown origin) after 1 hr in presence of Ser/Thr-07 by fluorometric assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 377.45, ALogP 5.57, HBA 3, HBD 2, PSA 81.15, QED 0.43
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIKey: LDMTYFYLRWWQGZ-GFCCVEGCSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.44, ALogP 1.77, HBA 7, HBD 1, PSA 125.33, QED 0.51
Compound (SMILES): O=C(O)/C=C/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1
InChIKey: LKTOPEFGKFLADU-ZPUQHVIOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 428.46, ALogP 5.93, HBA 3, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: YRIWMCNVPRNPSA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 379.41, ALogP 4.49, HBA 5, HBD 1, PSA 81.79, QED 0.68
Compound (SMILES): CC(=O)NC1(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: SFLOLDSFURSREE-FUPPJEDESA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 555.7, ALogP 1.9, HBA 7, HBD 4, PSA 140.73, QED 0.39
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(C(=O)c2ccccc2)CC1
InChIKey: ASGWCWZMRINVOL-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 > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 391.39, ALogP 4.13, HBA 2, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): Nc1cccc(-c2cc(-c3ccccc3)cc3nc(N)n(CC4CCCO4)c(=O)c23)c1
InChIKey: VEWFKNUERSAOIS-UHFFFAOYSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.49, ALogP 4.07, HBA 6, HBD 2, PSA 96.16, QED 0.49
Compound (SMILES): COc1ccccc1-c1nnc2sc(/C=C/c3ccco3)nn12
InChIKey: SDVMNLXLFVWQDH-CMDGGOBGSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human His6-SUMO tagged DOT1L (1 to 416 residues) expressed in Escherichia coli BL21(DE3) using oligonucleosome as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by liquid scintillation counting method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 324.37, ALogP 3.62, HBA 7, HBD 0, PSA 65.45, QED 0.57
Compound (SMILES): Cc1ccc(-c2cccc3c2[nH]c2ccccc23)c(NS(C)(=O)=O)c1
InChIKey: STWZBTNZAKDAJT-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.44, ALogP 4.67, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): Nc1nc(-c2cccc(C(F)(F)F)c2)c(C(=O)c2c(F)cccc2C(F)(F)F)s1
InChIKey: HWKYRJMHDGNBPL-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 434.34, ALogP 5.8, HBA 4, HBD 1, PSA 55.98, QED 0.42
Compound (SMILES): O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3cccc(OC(F)(F)F)c3)c(O)c(O)c12
InChIKey: IOVOKJNIXBITOO-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 483.38, ALogP 3.76, HBA 8, HBD 4, PSA 146.3, QED 0.25
Compound (SMILES): Cn1cc(-c2nn(Cc3ccc(C(=O)NC4CC(C)(C)N([O])C(C)(C)C4)cc3)c(=O)c3ccccc23)cn1
InChIKey: QDTOATMXXSCADG-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 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 513.62, ALogP 3.94, HBA 7, HBD 1, PSA 104.95, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)CC(CCCCOc1ccc(S(C)(=O)=O)cc1)C2
InChIKey: PRFGSXMAIYDMAO-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 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 451.63, ALogP 5.07, HBA 5, HBD 0, PSA 72.91, QED 0.54
Compound (SMILES): O=C(O)/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1
InChIKey: LXTPJGLETQTADQ-KGVSQERTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 402.42, ALogP 5.37, HBA 3, HBD 2, PSA 66.76, QED 0.58
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCCC(=O)Nc3ccc(C#N)cc3)ccc21
InChIKey: UDSBKTLSAYWGIX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.5, ALogP 5.43, HBA 4, HBD 2, PSA 86.92, QED 0.41
Compound (SMILES): CCNC(=O)c1cc2c(-c3cccc(OCCCCCCOc4ccc(Nc5nc(-c6cnn(CCCCCCC(=O)NO)c6)c6cc[nH]c6n5)cc4)c3)nc(N)nc2s1
InChIKey: AAEICMCECKWAAC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 832, ALogP 8.04, HBA 14, HBD 6, PSA 220.11, QED 0.02
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1
InChIKey: RJXWGPDMMDILGJ-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 373.42, ALogP 4, HBA 6, HBD 2, PSA 92.93, QED 0.55
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccs2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: ADGRFSOIHMCWGN-AWEZNQCLSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 516.47, ALogP 2.76, HBA 6, HBD 2, PSA 113.01, QED 0.39
Compound (SMILES): Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIKey: VSVQPLIGJXQIFP-BDHVOXNPSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.44, ALogP 0.9, HBA 6, HBD 5, PSA 110.38, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)Nc2ccccc2-c2cccc3c2[nH]c2ccccc23)cc1
InChIKey: QKZPXHZSKSKABG-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 406.49, ALogP 6.18, HBA 2, HBD 2, PSA 54.12, QED 0.37
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1)c1cccc(F)c1
InChIKey: LMMCPAYVOFNONR-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 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 374.38, ALogP 4.21, HBA 3, HBD 3, PSA 86.88, QED 0.5
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(Br)n2)CC1
InChIKey: VRRJDMUPNGGFJB-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 542.48, ALogP 2.69, HBA 5, HBD 2, PSA 94.64, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3ncn(-c4ccc(Cl)cc4)c3n2)c(OC)cc1N(C)CCN(C)C
InChIKey: PDHOXFCDPDNUDD-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 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 521.03, ALogP 4.34, HBA 9, HBD 2, PSA 100.44, QED 0.3
Compound (SMILES): [2H]C([2H])(Cc1ccc(OCc2cccc(-c3c(C)noc3C)c2)cc1)C(=O)O
InChIKey: GKUNICUZFCNKOS-ZWGOZCLVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 351.4, ALogP 4.55, HBA 4, HBD 1, PSA 72.56, QED 0.68
Compound (SMILES): COc1c(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc2oc3cccc(OC)c3c(=O)c2c1O
InChIKey: VMUIORRSYMSWMN-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 503.53, ALogP 5.14, HBA 7, HBD 2, PSA 115.07, QED 0.31
Compound (SMILES): Nc1nc(N)c2nc(CCC(O)CCc3ccccc3)ccc2n1
InChIKey: JEHVJSCDYPEJLI-UHFFFAOYSA-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 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 323.4, ALogP 2.12, HBA 6, HBD 3, PSA 110.94, QED 0.64
Compound (SMILES): COc1ccccc1CN(C)CCCCCCn1sc2cc(OC)c(OC)cc2c1=O
InChIKey: WFSYCTDTTKZFIR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 444.6, ALogP 4.78, HBA 7, HBD 0, PSA 52.93, QED 0.38
Compound (SMILES): Fc1ccccc1-c1nc2ccn(Cc3cn(-c4ccccc4)nn3)cc-2n1
InChIKey: LMQZOXONFMVONY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus genotype 1b NS5B RNA-dependent-RNA polymerase assessed as reduction in viral replication after 72 hrs by indirect immunofluorescence assay
Measurement: EC50 = 22.83 nM (pChEMBL 7.639999866485596)
Descriptors: MW 370.39, ALogP 3.82, HBA 6, HBD 0, PSA 61.42, QED 0.48
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CO)NC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: GAJBRZAHJBRHFJ-KRWDZBQOSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 430.46, ALogP 0.63, HBA 7, HBD 2, PSA 121.3, QED 0.69
Compound (SMILES): O=C(NOCCO)c1cc2c(cc1Nc1ccc(I)cc1F)OCC2
InChIKey: PGUYWMFMDKLDDN-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 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 458.23, ALogP 2.76, HBA 5, HBD 3, PSA 79.82, QED 0.35
Compound (SMILES): COc1ccc2cc(-c3c(C)c(-c4cc(Cl)cc(Cl)c4)nn3[C@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: DIMJDZRCNOLERT-HXUWFJFHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 602.52, ALogP 7.81, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)[C@@H](C)O)cc1
InChIKey: KPVWXDKGVYUNBF-OAOYMFHYSA-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 504.58, ALogP 1.06, HBA 7, HBD 4, PSA 131.86, QED 0.43
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIKey: PTRJUWADDMNXOB-NRFANRHFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 512.54, ALogP 2.05, HBA 7, HBD 2, PSA 137.78, QED 0.2
Compound (SMILES): O=C(Nc1ccccc1-c1cccc2c1[nH]c1ccccc12)c1ccccc1
InChIKey: UIKOGCFKHVIFAN-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 362.43, ALogP 6.24, HBA 1, HBD 2, PSA 44.89, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(=O)NO)cc2)cc1
InChIKey: WNDZFLFSVTWZRB-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 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 361.32, ALogP 3.99, HBA 4, HBD 2, PSA 67.15, QED 0.55
Compound (SMILES): COc1ccc2cc(-c3c(C)c(-c4ccccc4)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: ZREXHINWBCRPMF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 533.63, ALogP 6.5, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccc(F)cc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIKey: ZYVJDBNQBDUOEV-CCCDLHSFSA-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 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 633.47, ALogP 5.86, HBA 9, HBD 2, PSA 136.81, QED 0.19
Compound (SMILES): N#Cc1ccc(CC(=O)Nc2ccccc2-c2cccc3c2[nH]c2ccccc23)cn1
InChIKey: GIIQVXPCUALCGE-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 402.46, ALogP 5.44, HBA 3, HBD 2, PSA 81.57, QED 0.42
Compound (SMILES): Cc1c(-c2ccc(-c3cccnc3Cl)cc2)nc2ccc(F)cc2c1C(=O)O
InChIKey: YORBMWZTUVVMNV-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 = 9.71 nM (pChEMBL 8.010000228881836)
Descriptors: MW 392.82, ALogP 5.76, HBA 3, HBD 1, PSA 63.08, QED 0.45
Compound (SMILES): CO[C@H]1CC[C@H](CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
InChIKey: CSBKUBOVPUXFLO-MAVVKCOWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Time-resolved fluorescence energy transfer (TR-FRET) with BCL2L1
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 896.51, ALogP 9.44, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(N)=O
InChIKey: GPBFSUBLNOCFRS-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin) using lipid substrate after 40 mins by kinase-Glo assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 475.55, ALogP 2.84, HBA 7, HBD 2, PSA 119.67, QED 0.56
Compound (SMILES): COc1cc(C)c(Cc2ccc3c(c2)CC3)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LRWWCKQCHSVATE-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 400.47, ALogP 1.21, HBA 6, HBD 4, PSA 99.38, QED 0.6
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIKey: AXXUUANVZPYKGC-QFIPXVFZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 526.57, ALogP 1.98, HBA 7, HBD 2, PSA 137.78, QED 0.19
Compound (SMILES): CC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)C[C@@H]1C1(c2ccccc2)SCCCS1
InChIKey: JRLITOPOELSBFM-ZWKOTPCHSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human placenta topoisomerase 2alpha assessed as reduction in pBR322 supercoiled DNA relaxation after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 424.7
Compound (SMILES): CC(C)(C)c1ccccc1NC(=O)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1
InChIKey: BXSHINGIMRSXOA-FQEVSTJZSA-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 609.57, ALogP 3.33, HBA 6, HBD 3, PSA 142.11, QED 0.23
Compound (SMILES): Cn1nc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cc1C(=O)NCCO
InChIKey: ZTJYVKSEZOHGTH-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 459.49, ALogP 4.63, HBA 5, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cc(OC)c3ccccc3n2)C(C)C)CC1
InChIKey: WBAJHWMNXXEWLF-FQEVSTJZSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 442.52, ALogP 2.3, HBA 6, HBD 1, PSA 101.07, QED 0.74