lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CC2CC1(C(NC(=O)c1c(C)cccc1C)c1ccccc1)C2
InChIKey: CRHBNKXKYWDCGB-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 348.49, ALogP 4.26, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)COc1ccc(F)c(Cl)c1)C(C)C)C(=O)N[C@@H](CCO)C(=O)N[C@@H](CO)C(N)=O
InChIKey: ZXZGKHQTGOWDLQ-PEGXCLLXSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Displacement of biotin-labeled 123B9 from EphA2-LBD (unknown origin) after 15 mins by DELFIA
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1321.81
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: ZZOQNTHSFVRBSR-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 = 103.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 392.46, ALogP 4.23, HBA 5, HBD 1, PSA 73.58, QED 0.68
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCCN2CCCC(C)C2)cc1.O=C(O)C(=O)O
InChIKey: CMSUCVOXVXHHGC-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 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 331.54, ALogP 5.66, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NC3CN4CCC3CC4)c2)NC(=O)N1
InChIKey: FXZABSFSWZNHOH-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 517.57, ALogP 2.79, HBA 5, HBD 5, PSA 131.25, QED 0.36
Compound (SMILES): CN1CC2CCC1([C@H](NC(=O)c1ccncc1Br)c1ccccc1)CC2
InChIKey: SVGTVKPJANURDU-QOSBUDKSSA-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 414.35, ALogP 4.19, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: DOEHILRVOYNJGO-KADSFNECSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 346.45, ALogP 4.26, HBA 5, HBD 1, PSA 60.45, QED 0.81
Compound (SMILES): O=C(NOCCO)c1cc2c(c(F)c1Nc1ccc(I)cc1F)OCC2
InChIKey: GFEWKISILAOCPR-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 476.22, ALogP 2.9, HBA 5, HBD 3, PSA 79.82, QED 0.34
Compound (SMILES): CCCCN1CCN(S(=O)(=O)c2ccccc2)C(C(=O)NO)C1
InChIKey: QMTGFJUYKCWNRE-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 341.43, ALogP 0.67, HBA 5, HBD 2, PSA 89.95, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(C)C)sc3c2Cl)nc1
InChIKey: TWXUAALRVMWIGZ-GFUIURDCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.95, ALogP 5.8, HBA 5, HBD 1, PSA 64.11, QED 0.55
Compound (SMILES): CCCN1CCC(N(Cc2ccncc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: HCPLIVORBBHGON-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 420.48, ALogP 5.01, HBA 3, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(Cc5ccncc5)CC4)ncnc32)cc1
InChIKey: FPZODNRPBWMJPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 516.44, ALogP 5.51, HBA 7, HBD 0, PSA 62.97, QED 0.31
Compound (SMILES): CC1(OC(=O)N2CCC3(CC2)CC(CCCOc2ccc(S(C)(=O)=O)c(F)c2)C3)CC1
InChIKey: NFNDFUAOQAABKI-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.58, ALogP 4.57, HBA 5, HBD 0, PSA 72.91, QED 0.57
Compound (SMILES): COc1cc(-c2ccnn2-c2cc(C(=O)O)ccn2)ccc1Cl
InChIKey: BEOSCPUYUHDKBT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) preincubated with enzyme
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 329.74, ALogP 3.29, HBA 5, HBD 1, PSA 77.24, QED 0.79
Compound (SMILES): Cc1ccc(N2CCC3(CC2)CC(CCCOc2ccc(S(C)(=O)=O)cc2)C3)nc1
InChIKey: MXZPRTQNFGRCLU-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 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 428.6, ALogP 4.65, HBA 5, HBD 0, PSA 59.5, QED 0.6
Compound (SMILES): COc1ccc(CN2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1
InChIKey: QMKZANWZODMAAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 545.47, ALogP 6.12, HBA 7, HBD 0, PSA 59.31, QED 0.26
Compound (SMILES): O=C1CN(C(=O)CCc2cc(I)c(Oc3ccc(O)cc3)c(I)c2)CCN1
InChIKey: ZXMPDOKFXIRANI-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.17, ALogP 3.28, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2cn(C)cn2)C1
InChIKey: QSPLTVKTHBHENB-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 361.43, ALogP 0.59, HBA 7, HBD 1, PSA 100.01, QED 0.73
Compound (SMILES): COc1ccccc1Oc1nc(Cl)ncc1[N+](=O)[O-]
InChIKey: GFVIEIFFSWGLSY-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 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 281.66, ALogP 2.84, HBA 6, HBD 0, PSA 87.38, QED 0.49
Compound (SMILES): CN1CCN(C(=O)/C=C/c2ccc(C3=C(c4ccc(O)cc4)CCOc4cc(F)ccc43)cc2)CC1
InChIKey: SOZWHNCIQKTXMS-YIXHJXPBSA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 484.57, ALogP 5.06, HBA 4, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3ccc(F)cc3)cnn12
InChIKey: QHUWIGASFIKGKB-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 = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 296.26, ALogP 1.61, HBA 5, HBD 2, PSA 91.73, QED 0.59
Compound (SMILES): NC(=O)c1cccc2c1NC(N1Cc3[nH]nc(N)c3C1)=NC2NCc1c(F)cccc1C(F)(F)F
InChIKey: OSPUMHDHYYAOTE-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 488.45, ALogP 2.83, HBA 7, HBD 5, PSA 137.45, QED 0.36
Compound (SMILES): C/C(=N\OC(=O)CCc1ccccc1)c1nc2ccccc2o1
InChIKey: QIJKTYUZHJOFDZ-DEDYPNTBSA-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 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 308.34, ALogP 3.73, HBA 5, HBD 0, PSA 64.69, QED 0.41
Compound (SMILES): O=C(O)COc1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1
InChIKey: AGEUXHWJSZOWOT-UHFFFAOYSA-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 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 406.41, ALogP 4.74, HBA 4, HBD 2, PSA 75.99, QED 0.64
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(Br)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)C)cc1
InChIKey: BVZVRIHXPPJLEK-RPBINQBJSA-N
Target: von Hippel-Lindau disease tumor suppressor/Elongin-C/Elongin-B/HIF1A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16665
Assay: Inhibition of His-tagged VHL/elongin B/elongin C (unknown origin) interaction with HIF1alpha preincubated for 10 mins followed by fluorescin labelled HIF1alpha peptide addition measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1079.17
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1Oc1cccc2ccccc12
InChIKey: XYRQLOUOHGRZJN-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 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.69, ALogP 3.98, HBA 5, HBD 0, PSA 78.15, QED 0.42
Compound (SMILES): Cn1cc(-c2cn(C)c(=O)c3ccccc23)cn1
InChIKey: PELCLDYRTUKFAD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: In Vitro Enzyme Inhibition Assay: Determination of the IC50 for the heterocyclic derivative BRD4 inhibitors disclosed herein was performed as follows. His-tagged BRD4 was cloned, expressed and purified to homogeneity. Filipakopoulos et al., Nature 468:1067 (2010). BRD4 binding and inhibition was assessed by monitoring the interaction of biotinylated H4-tetraacetyl peptide (AnaSpec, H4K5/8/12/16(Ac), biotin-labeled) with the target using the AlphaScreen technology (Life Technologies). In a 384-well ProxiPlate BRD4(BD1) (2 nM final) was combined with peptide (15 nM final) in 50 mM HEPES (pH 7.3), 10 mM NaCl, 0.25 mM TCEP, 0.1% (w/v) BSA, and 0.005% (w/v) Brij-35 either in the presence of DMSO (final 0.4% DMSO) or compound dilution series in DMSO. After 20 min incubation at room temp, Alpha streptavidin donor beads and Nickel Chelate acceptor beads were added to a final concentration of 5 μg/mL. After 2 hr of equilibration, plates were read on an Envision instrument and the IC50 was calculated using a four parameter non-linear curve fit. Chemistry Example 1 (2-methyl-4-phenylisoquinolin-1-one) had an IC50 of 2.782 μM in this assay format.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 239.28, ALogP 1.94, HBA 4, HBD 0, PSA 39.82, QED 0.65
Compound (SMILES): CCN(CCCCCCn1c(=O)c2cc(OC)c(OC)cc2[s+]1[O-])Cc1ccccc1
InChIKey: LELUZWJXOUXIBY-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 444.6, ALogP 4.83, HBA 6, HBD 0, PSA 66.76, QED 0.3
Compound (SMILES): Cn1cc(-c2ncccn2)c2ccccc2c1=O
InChIKey: NKFXHORUAWERQK-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 237.26, ALogP 2, HBA 4, HBD 0, PSA 47.78, QED 0.65
Compound (SMILES): COCCOc1cc(Br)cc(CC2CCN(CCc3ccc4c(c3)OCCO4)CC2)c1
InChIKey: REHHVTCXTXIGLW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 490.44, ALogP 4.74, HBA 5, HBD 0, PSA 40.16, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(C(F)(F)F)cc4)c12)C(CC(=O)O)CCC3
InChIKey: ZLUWXBPYRUQHCZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 483.48, ALogP 5.15, HBA 4, HBD 1, PSA 76.37, QED 0.51
Compound (SMILES): Cc1ccc(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)nc1
InChIKey: PKRAVRBVQBLCSC-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 402.49, ALogP 3.92, HBA 8, HBD 2, PSA 96.68, QED 0.46
Compound (SMILES): COc1nc(C)c(N2CCCn3c2nc2c(Cl)ccc([C@@H](OC(F)F)C(F)(F)F)c23)c(C)n1
InChIKey: SJCKNNGKORXNRE-MRXNPFEDSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO cells assessed as inhibition of human CRF-stimulated cAMP accumulation after 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 491.85, ALogP 5.49, HBA 7, HBD 0, PSA 65.3, QED 0.44
Compound (SMILES): Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3ccc(C(F)(F)F)cn3)c3c(c21)CC(C)(C)O3
InChIKey: DMYDCRPGMQHTTH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells assessed as reduction in PGE2 production using PGH2 as substrate incubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 533.91, ALogP 6.49, HBA 6, HBD 2, PSA 81.07, QED 0.29
Compound (SMILES): O=C(NO)C1CN(C(=O)c2ccc(F)cc2)CCN1S(=O)(=O)c1ccccc1
InChIKey: YDSWCFDEDPKZHE-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum 3D7 FLN (55 to 1193 residues) expressed in Escherichia coli BL21 using Dabcyl-HKRHSFRMRG-EDANS as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.42, ALogP 0.85, HBA 5, HBD 2, PSA 107.02, QED 0.58
Compound (SMILES): CCCS(=O)(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: CDQKYFAYRNSLQU-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 483.56, ALogP 4.94, HBA 3, HBD 1, PSA 69.72, QED 0.61
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2COC2)C(C)(C)C)cc1
InChIKey: NKBZEWGYKXYCGU-RZUBCFFCSA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 514.65, ALogP 1.87, HBA 7, HBD 3, PSA 120.86, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)CC(C)(C)C)C4)c3c2)cn1
InChIKey: JLANAAVKXQYKON-SFHVURJKSA-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 419.53, ALogP 4.15, HBA 6, HBD 1, PSA 80.24, QED 0.67
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2F)CC1
InChIKey: AXQWAOFRIRMEQQ-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 395.4, ALogP 4.63, HBA 2, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)sc2n1
InChIKey: SMVKAKYSTNLAPJ-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 477.52, ALogP 4.19, HBA 8, HBD 2, PSA 106.1, QED 0.43
Compound (SMILES): CCCCNC(=O)c1nc2ccccc2nc1OC
InChIKey: CGPIOVJIACXKIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity 5-HT3A receptor in guinea pig ileum assessed as inhibition of 2-methyl-5-HT induced response preincubated for 10 mins followed by agonist addition
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 259.31, ALogP 2.17, HBA 4, HBD 1, PSA 64.11, QED 0.84
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CCN(c3nc(C(F)(F)F)no3)CC2)nc1
InChIKey: DQGIDHNMGBPXTD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.37, ALogP 2.05, HBA 10, HBD 0, PSA 117.09, QED 0.59
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccccc4)c12)C(CC(=O)O)CCC3
InChIKey: LHKBMZGKMLZMTB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 6526 nM (pChEMBL 5.179999828338623)
Descriptors: MW 415.49, ALogP 4.13, HBA 4, HBD 1, PSA 76.37, QED 0.68
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4ccc5c(c4)NC(=O)CO5)CO3)c2c1
InChIKey: NUDDJAUGGKLCBR-YGFACIEFSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using pBR322 as substrate after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 449.51, ALogP 3.04, HBA 7, HBD 2, PSA 90.94, QED 0.57
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2OC)cc1
InChIKey: QDPUONQCAZSEHJ-JFKODZOBSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 611.06, ALogP 5.07, HBA 10, HBD 2, PSA 146.04, QED 0.21
Compound (SMILES): CCCOc1cc(C(=O)NCC(=O)N2CCN(C(=O)OCC)CC2)nc2ccccc12
InChIKey: OPUVFOPCGHMNDR-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 428.49, ALogP 2.05, HBA 6, HBD 1, PSA 101.07, QED 0.72
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)cc(-c2ccc(Cl)cc2)n1
InChIKey: ITOBZMIQSQJRDL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-Bak peptide from His6-MBP-tagged recombinant human MCl-1 (172 to 327 residues) expressed in HMS174 (DE3) cells by fluorescence polarization assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.65, ALogP 5.53, HBA 2, HBD 1, PSA 50.19, QED 0.64
Compound (SMILES): O=C(N[C@@H](CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1ccccc1)c1ccccc1
InChIKey: ZKIYEAILMJBDRZ-GMQQYTKMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal hexahistidine-tagged human LSD1 (1 to 852 amino acids) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate preincubated for 5 mins followed by substrate addition and measured for 30 mins by peroxidase-coupled method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 455.6, ALogP 4.42, HBA 3, HBD 3, PSA 70.23, QED 0.35
Compound (SMILES): COCCNc1cc(Oc2c(C)cc(/C=C/C#N)cc2C)nc(Nc2ccc(C#N)cc2)n1
InChIKey: UIHFKKLYCADYMI-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.51, ALogP 5.1, HBA 8, HBD 2, PSA 115.88, QED 0.35
Compound (SMILES): Cc1ccc(-c2ccc(-c3nc4ccc(F)cc4c(C(=O)O)c3C)cc2)c(F)n1
InChIKey: QUUCQLOTGIYZBZ-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 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 390.39, ALogP 5.56, HBA 3, HBD 1, PSA 63.08, QED 0.47
Compound (SMILES): CN1CC2CCC1([C@H](NC(=O)c1c(Cl)cncc1Cl)c1ccccc1)CC2
InChIKey: UERXXZPDXRKICL-XGMGDGQCSA-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 404.34, ALogP 4.73, HBA 3, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): CNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)[C@H](Cc1ccc(C(N)=O)cc1)NC(=O)C(c1ccccc1)C1CCCCC1
InChIKey: MZHSBVCCCRUZKX-ZTURCVLQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as increase in isoproterenol-induced cAMP production preincubated for 20 mins followed by isoproterenol stimulation and measured after 5 mins by chemiluminescence-based assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 647.61, ALogP 4.41, HBA 4, HBD 4, PSA 130.39, QED 0.23
Compound (SMILES): C/C(=N\OC(=O)c1ccccc1)c1nc2ccccc2o1
InChIKey: FIXRHEDHCAJKEP-WOJGMQOQSA-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 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 280.28, ALogP 3.41, HBA 5, HBD 0, PSA 64.69, QED 0.42
Compound (SMILES): NC(=O)c1cccc2c1NC(N1Cc3c(N)n[nH]c3C13CCC3)=NC2NCc1c(F)cccc1C(F)(F)F
InChIKey: GARMIBUUICCQKI-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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 528.51, ALogP 3.71, HBA 7, HBD 5, PSA 137.45, QED 0.33
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCCNCCO)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: FFHUPLOTNJSHJF-GXYXSIBPSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 644.99, ALogP 8.6, HBA 4, HBD 4, PSA 81.59, QED 0.14
Compound (SMILES): O=C(NO)C1CN(C(=O)c2cccc(F)c2)CCN1S(=O)(=O)c1ccccc1
InChIKey: ZYYGTZRKOSQEQU-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum 3D7 FLN (55 to 1193 residues) expressed in Escherichia coli BL21 using Dabcyl-HKRHSFRMRG-EDANS as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.42, ALogP 0.85, HBA 5, HBD 2, PSA 107.02, QED 0.58
Compound (SMILES): CN(Cc1ccc(OCCCN)cc1)c1nc2ccc(Oc3cccc(C(F)(F)F)c3)cc2s1.O=C(O)C(F)(F)F
InChIKey: QNLQDYCTFFBFLR-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 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 487.55, ALogP 6.47, HBA 6, HBD 1, PSA 60.61, QED 0.27
Compound (SMILES): Cc1c(-c2ccc(-c3cccnc3Cl)cc2)nc2ccccc2c1C(=O)O
InChIKey: SWCMMMTVBADKHD-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 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 374.83, ALogP 5.62, HBA 3, HBD 1, PSA 63.08, QED 0.47
Compound (SMILES): CCCc1cc(-c2ccc(F)cc2)n(Cc2ccc(C(=O)NO)cc2)n1
InChIKey: VUUBTCJBUQTICZ-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.4, ALogP 3.81, HBA 4, HBD 2, PSA 67.15, QED 0.52
Compound (SMILES): N#Cc1ccccc1Oc1nc(Cl)ncc1[N+](=O)[O-]
InChIKey: VLGGHXKLOSSARE-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 = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 276.64, ALogP 2.7, HBA 6, HBD 0, PSA 101.94, QED 0.48
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccnc3)cnn12
InChIKey: WXBNHJNCZBENCR-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 279.26, ALogP 0.87, HBA 6, HBD 2, PSA 104.62, QED 0.57
Compound (SMILES): COc1ccc(C(=O)N2CCC(NC(=O)c3ccccc3Cl)C(c3ccccc3)C2)cc1OC
InChIKey: BJBRZZQBAKRNIU-UHFFFAOYSA-N
Target: Serine palmitoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15270
Assay: Inhibition of human SPT2 transfected in Freestyle293 cells using L-serine and palmitoyl-CoA as substrate preincubated for 60 mins followed by substrate addition measured after 15 mins by mass spectrometric analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 478.98, ALogP 4.79, HBA 4, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(I)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
InChIKey: PPGOVBLMHCGQCX-IIWOMYBWSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Binding affinity to human full length wild-type TBK1 expressed in mammalian expression system
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1140.2
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)nc1
InChIKey: OYNJKGMJIBYCRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 496.97, ALogP 6.07, HBA 4, HBD 3, PSA 66.05, QED 0.37
Compound (SMILES): CN(C)CCOc1ccc(Nc2ncc3nc(Sc4ccccc4)n(C4CCOCC4)c3n2)cc1
InChIKey: VSZMJABKDRJXRI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using poly (Glu, Tyr) as substrate after 40 mins by kinase-glo plus luminescence assay
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 490.63, ALogP 5.01, HBA 9, HBD 1, PSA 77.33, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)n2)c1
InChIKey: AWGYTZLSGFMHPT-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 572.67, ALogP 4.3, HBA 9, HBD 4, PSA 132.98, QED 0.28
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ccn2COC(=O)OC(C)C
InChIKey: IWSGUOFMIJYMTD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity assessed as reduction in biotin-dUTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 496.53, ALogP 5.85, HBA 10, HBD 1, PSA 135.08, QED 0.31
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2
InChIKey: ARFPOOKHKRZHNI-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.45, ALogP 4.42, HBA 4, HBD 1, PSA 76.07, QED 0.63
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2nccs2)CC1
InChIKey: TXZWKQGFAWLIAI-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 474.55, ALogP 5.86, HBA 4, HBD 1, PSA 48.47, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O
InChIKey: OVBAEFMLKQEBPI-YCZIFSCUSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIP receptor expressed in HEK293 cells assessed as increase in cAMP level after 5 hrs by CRE driven luciferase reporter gene assay
Measurement: EC50 = 1.654 nM (pChEMBL 8.779999732971191)
Descriptors: MW 3754.22
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3s2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: PZZLYBFEQUTEIT-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 445.5, ALogP 3.59, HBA 8, HBD 2, PSA 120.09, QED 0.48
Compound (SMILES): COc1cc(CNC(=O)COC(=O)/C=C(\C)CCC=C(C)C)ccc1O
InChIKey: AASQUMOOVNOZMI-XNTDXEJSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in human SH-SY5Y cells assessed as intracellular calcium accumulation by Fluo-4 NW dye based fluorescence assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 361.44, ALogP 3.25, HBA 5, HBD 2, PSA 84.86, QED 0.4
Compound (SMILES): NC(=O)c1cccc2c(NCc3c(F)cccc3C(F)(F)F)nc(NCc3cn[nH]c3)nc12
InChIKey: HSSGXIXMNATULP-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 459.41, ALogP 3.83, HBA 6, HBD 4, PSA 121.61, QED 0.31
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3Cl)c(C(=O)c3ccccc3Cl)s2)cc1
InChIKey: XNZJHNCNFWAVAE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human RORgamma ligand binding domain expressed in HEK293T cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 559.5, ALogP 6.32, HBA 6, HBD 1, PSA 93.2, QED 0.26
Compound (SMILES): Cc1cccc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3ccccc3)n2)c1
InChIKey: WDSCOALUHAJVNA-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 406.45, ALogP 4.41, HBA 6, HBD 1, PSA 85.07, QED 0.48
Compound (SMILES): Cc1cnn(-c2cc(C(=O)O)ccn2)c1OCc1ccc(F)cc1
InChIKey: QUWILIWFYYFAPG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) preincubated with enzyme
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 327.31, ALogP 2.99, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): CCCCS(=O)(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: XKEICSSLUMNNDC-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 378.5, ALogP 5.53, HBA 2, HBD 2, PSA 61.96, QED 0.46
Compound (SMILES): Cc1ccc(-c2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)c(Cl)n1
InChIKey: IAZNHJQOMIUIGX-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 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 374.83, ALogP 5.62, HBA 3, HBD 1, PSA 63.08, QED 0.47
Compound (SMILES): COCCS(=O)(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: XIKLPYOAQPVCPV-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 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 380.47, ALogP 4.38, HBA 3, HBD 2, PSA 71.19, QED 0.52
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3n(C)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: BKGXQRKGPFGJOA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 488.48, ALogP 2.37, HBA 9, HBD 2, PSA 142.09, QED 0.44
Compound (SMILES): Nc1nc(-c2cccc(C(F)(F)F)c2)c(C(=O)c2ccccc2C(F)(F)F)s1
InChIKey: VVQXFIONVXOLBV-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 416.35, ALogP 5.66, HBA 4, HBD 1, PSA 55.98, QED 0.44
Compound (SMILES): CCCCCc1ccc(-c2cc(CCC(=O)O)c3c(=O)n(CC4CCCO4)c(N)nc3c2)cc1
InChIKey: SWNKPSNZXWVRRI-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 463.58, ALogP 4.57, HBA 6, HBD 2, PSA 107.44, QED 0.43
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(OCCCCCCn4cc(-c5nc(Nc6ccc(NC(=O)CCCCCCC(=O)O)cc6)nc6[nH]ccc56)cn4)c(Cl)cc3Cl)nc(N)nc2s1
InChIKey: QHPTTYRSZDXUAD-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 912.9, ALogP 9.88, HBA 13, HBD 6, PSA 227.95, QED 0.03
Compound (SMILES): CNC(=O)c1ccc(Sc2cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)nc1
InChIKey: QMRSZKRJQUFALC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 496.97, ALogP 6.07, HBA 4, HBD 3, PSA 66.05, QED 0.37
Compound (SMILES): CCCCN1CCC(c2cccc(O)c2)C1
InChIKey: JYIJFUATJBLBJG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)c3c(c2[nH]1)CC(C)(C)O3
InChIKey: PNOFEIGKVWGILL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells assessed as reduction in PGE2 production using PGH2 as substrate incubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 514.94, ALogP 7.25, HBA 4, HBD 3, PSA 79.04, QED 0.27
Compound (SMILES): COc1c(NS(=O)(=O)c2ccc(C)cc2)cc2oc3cccc(OC)c3c(=O)c2c1O
InChIKey: HBRDXXJZIVRHCS-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 441.46, ALogP 3.78, HBA 7, HBD 2, PSA 115.07, QED 0.45
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@@H](OC(=O)CC(=O)O)CC[C@]3(C)[C@H]1CC2
InChIKey: ANCXIWMCVOPPIQ-CSOYKPOESA-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 360.49, ALogP 4.73, HBA 3, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): CC(Oc1ccnn1-c1cc(C(=O)O)ccn1)c1ccc(F)cc1
InChIKey: OEHJHVSOQQJIGN-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 327.31, ALogP 3.24, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: IFMLTICHJVWMBM-RUZDIDTESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 604.69, ALogP 4.44, HBA 7, HBD 2, PSA 110.35, QED 0.28
Compound (SMILES): CN(C)Cc1ccccc1Nc1cc(C(=O)NCCN2CCCCC2)cc(C(=O)NCCN2CCCCC2)c1
InChIKey: XIFJRWDWLLAQNG-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 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 534.75, ALogP 3.92, HBA 6, HBD 3, PSA 79.95, QED 0.38