lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NC2CC2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: SZLLONQSDHGXPN-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 422.49, ALogP 5.61, HBA 7, HBD 2, PSA 106.65, QED 0.48
Compound (SMILES): Cn1cc(-c2ccccc2)c2ccccc2c1=O
InChIKey: WWSYAOSOUAEOIE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 235.29, ALogP 3.21, HBA 2, HBD 0, PSA 22, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3ncn(-c4ccc(C(C)C)cc4)c3n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DLSQYOWCJNQQIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant 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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 528.66, ALogP 4.81, HBA 9, HBD 2, PSA 100.44, QED 0.27
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NCC3(CC)CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: JMPUDWITCLKRDS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: GAL4-RORgamma Transactivation: The RORγ transactivation model was developed from the line HG5LN, which is a HeLa line that stably expresses a luciferase reporter gene controlled by a pentamer of the GAL4 recognition domain of yeast and of a β-globin promoter. The HG5LN line was stably transfected by the DNA-binding domain (DBD) of GAL4 fused to the ROR gamma ligand-binding domain (LBD). Molecules that inhibit the ROR gamma constitutive activity reduce the luciferase expression, thus leading to a reduction in the emitted luminescence.The cells are seeded in 384-well plates (5000 cells in 45 μL/well of culture medium containing 10% fetal calf serum) and incubated for 4 hours at 37° C., 5% CO2. 5 μL of the test molecules (compounds described in the tables described above) are then added to each well and the plates are incubated for 18 hours at a temperature of 37° C. under 5% of CO2. 20 μL of luciferase substrate (Promega) are added to each well and the luminescence emitted is read by a microplate reader.The luminescence units (RLU) are normalized by positive controls (POS containing a saturated concentration of benzenesulfonamide, N-(2,2,2-trifluoroethyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]) and negative controls (NEG containing DMSO): % inhibition=((RLU−NEG)*100)/(POS−NEG). The IC50 values are calculated from a 4-parameter logistic model using the XLFit software (IDBS).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 535.78, ALogP 5.75, HBA 6, HBD 2, PSA 99.56, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nc3)cc(C(C)(C)O)c2)nc1
InChIKey: JWKPMQOUHKVOGB-OAHLLOKOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 443.47, ALogP 5.19, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): O=C1C(CCCCN[C@@H]2C[C@H]2c2ccccc2)C(=O)N(c2ccc(-c3ccccc3)cc2)CCN1Cc1cccc(Cl)c1
InChIKey: GKGFVRWUUXFSDN-ZYVKZGOESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid as substrate measured after 60 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 592.18, ALogP 7.31, HBA 3, HBD 1, PSA 52.65, QED 0.15
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
InChIKey: LSELSHXLKGXPPF-BOBBFQORSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged recombinant human VHL (54 to 213 residues)/elongin C (17 to 112 residues)/elongin B (1 to 104 residues) expressed in Escherichia coli BL21 (DE3) assessed as compound binary complex formation by isothermal titration calorimetry-based assay
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1046.71
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(F)cn3)cc(C3=NO[C@H](c4ccccn4)C3)c2)nc1
InChIKey: SUXRXYKUAHNUAX-CLYVBNDRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 481.53, ALogP 5.34, HBA 6, HBD 1, PSA 89.36, QED 0.4
Compound (SMILES): Cc1c(-c2cc(Cl)cc(Cl)c2)nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1-c1ccc2ccccc2c1
InChIKey: DZGUFUVMCPOFMT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHOK1 cells after 3 hrs by micro beta scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 572.49, ALogP 7.8, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): CCc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: MKBWAOCGFREQKS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) preincubated with enzyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 323.35, ALogP 3.11, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)OCCO4)CC2)ccc1Br
InChIKey: LPYINDBJLYCCGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.44, ALogP 4.74, HBA 5, HBD 0, PSA 40.16, QED 0.48
Compound (SMILES): Cl.Cl.Clc1cccc(N2CCN(CCc3ccc(COc4ccc5c(c4)CCCC5)cc3)CC2)c1
InChIKey: BHHUBUMRRZHKIE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at alpha 1B adrenergic receptor (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 998.17 nM (pChEMBL 6)
Descriptors: MW 461.05, ALogP 6.16, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): O=C1/C(=C\c2ccccc2)C(C(F)(F)F)=NN1c1ccccc1
InChIKey: VPHMXMASSOWPHT-KAMYIIQDSA-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 20 mins with UDP-Gal followed by lactose addition measured after 20 mins in presence of MnCl2 by malachite green dye based colorimetric assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 316.28, ALogP 4.04, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): CCCCOc1c2c(c(OCCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2
InChIKey: BSPZLFPBGAOEDF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK 293 (EBNA) cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.56, ALogP 5.99, HBA 4, HBD 1, PSA 76.07, QED 0.36
Compound (SMILES): c1ccc(-c2cc(CNCCN3CCCCC3)cc(CNCCN3CCCCC3)c2)c(CN2CCOCC2)c1
InChIKey: OYVRVSYHAOEOEK-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 42 residues) production measured after 24 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.81, ALogP 4.34, HBA 6, HBD 2, PSA 43.01, QED 0.37
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)OCCc1ccccc1
InChIKey: QGNTWFJTTZFHPR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse B16-F10 cells using 7-HRA as substrate preincubated for 60 mins followed by substrate addition measured every 2.5 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 17140 nM (pChEMBL 4.769999980926514)
Descriptors: MW 317.39, ALogP 5.14, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): O=C(CCCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1)NO
InChIKey: OONGOCHJMMTGRJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC2 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 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 320.32, ALogP 1.62, HBA 4, HBD 4, PSA 107.11, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: LZKHGZOJRVSIFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M mutant 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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 459.51, ALogP 3.83, HBA 7, HBD 4, PSA 120.51, QED 0.4
Compound (SMILES): Cc1ccc(/C=N/NC(=O)N2CCc3ncnc(Nc4cccc(C(F)(F)F)c4)c3C2)cc1
InChIKey: NLAXMHQWTOCNAO-XKJRVUDJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using peptide substrate after 60 mins by HTRF assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 454.46, ALogP 4.65, HBA 5, HBD 2, PSA 82.51, QED 0.44
Compound (SMILES): CCCOC1CCN(C(=O)Cc2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)C1
InChIKey: IGTRGZRRSHVLHM-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.59, ALogP 3.54, HBA 5, HBD 4, PSA 128.45, QED 0.35
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(c3ccccn3)N3CCCCC3)ns2)n1
InChIKey: JGQWCDPUDLKBMX-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 471.59, ALogP 4.6, HBA 9, HBD 2, PSA 99.92, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCC3CC3)cc2Cl)nn1
InChIKey: BYNDGTWELLDLAU-YIALFULDSA-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 387.87, ALogP 4.25, HBA 5, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=S)Nc3cccc(C)c3)cc2)nc1
InChIKey: MCYIOJVIZPEBGT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.55, ALogP 4.71, HBA 4, HBD 3, PSA 66.05, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC1(C#N)CC1
InChIKey: HKCJMGIUXGADPK-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 375.47, ALogP 3.67, HBA 3, HBD 2, PSA 81.99, QED 0.77
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc([N+](=O)[O-])n2)CC1
InChIKey: NIVSSMKVJURCCV-NRFANRHFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TGase 2 in human A375 cells 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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 508.58, ALogP 1.84, HBA 7, HBD 2, PSA 137.78, QED 0.19
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(C)(=O)=O)C1
InChIKey: ITVPJECOOYHMHF-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866-end residues) in presence of ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 295.37, ALogP 0.43, HBA 5, HBD 1, PSA 82.19, QED 0.89
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)O[C@H](CF)[C@@H]3F)c2)cn1
InChIKey: QVFZVZFFEJQDAB-QIIPPGSGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 409.37, ALogP 2.11, HBA 7, HBD 2, PSA 111.72, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCSC)C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: XBNFGEUHYGBDPE-CNDRSWSLSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1902.3
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCc3ccccn3)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: IPORZYJGANVTDB-KRMOPOIMSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 648.98, ALogP 10.26, HBA 3, HBD 2, PSA 62.22, QED 0.22
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(Cl)n2)CC1
InChIKey: VJKGFDGDSXHIFU-NRFANRHFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Reversible 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 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 498.03, ALogP 2.58, HBA 5, HBD 2, PSA 94.64, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1ccc(OCCO)c(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1
InChIKey: CAISPYQAAZOGNK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 467.55, ALogP 2.77, HBA 8, HBD 1, PSA 103.42, QED 0.45
Compound (SMILES): O=C(Nc1cccc(-c2ccc(C(F)(F)F)cc2)c1)OCc1ccco1
InChIKey: PZXGURTZSMESRQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse B16-F10 cells using 7-HRA as substrate preincubated for 60 mins followed by substrate addition measured every 2.5 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 13190 nM (pChEMBL 4.880000114440918)
Descriptors: MW 361.32, ALogP 5.71, HBA 3, HBD 1, PSA 51.47, QED 0.65
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccncc3)ns2)n1
InChIKey: OUPQYNOPVRTMNB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as reduction in phosphorylation of Histone H3 at Ser10 residue incubated for 1 hr by Hoechst 33342 dye-based immunofluorescence microscopic method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)NCC3CCN(C4CC4)CC3)c2)NC(=O)N1
InChIKey: RMFZMKRQAGZACL-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 559.65, ALogP 3.5, HBA 5, HBD 5, PSA 131.25, QED 0.29
Compound (SMILES): CC(c1ccccc1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: YLGZURATVFLYJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in CHOK1 cell membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 529.48, ALogP 6.67, HBA 6, HBD 0, PSA 50.08, QED 0.25
Compound (SMILES): CCN(CCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccccc1N(C)C
InChIKey: JPZASVYGMGJSDV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 429.59, ALogP 4.06, HBA 7, HBD 0, PSA 46.94, QED 0.49
Compound (SMILES): COc1ccc2cc(-c3c(C)c(-c4cc(Cl)cc(Cl)c4)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: DIMJDZRCNOLERT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHOK1 cells after 3 hrs by micro beta scintillation counting analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 602.52, ALogP 7.81, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2)C1
InChIKey: TZFYOZLUAPIIJS-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866-end residues) in presence of ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.45, ALogP 1.73, HBA 6, HBD 1, PSA 105.98, QED 0.74
Compound (SMILES): Cc1cccc(-c2c(C)c(-c3cc(Cl)cc(Cl)c3)nn2C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1
InChIKey: JCWPJMZUYZYKSV-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHOK1 cells after 3 hrs by micro beta scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 536.46, ALogP 6.95, HBA 4, HBD 2, PSA 84.22, QED 0.26
Compound (SMILES): Cc1c(Sc2ccc3ccccc3c2)n(C)c2nc(N)nc(N)c12
InChIKey: HOZSLDLWHVQRPQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 335.44, ALogP 3.75, HBA 6, HBD 2, PSA 82.75, QED 0.58
Compound (SMILES): COCCOc1cccc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)c1
InChIKey: PTAYGOIFNCZWSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 423.55, ALogP 4.17, HBA 5, HBD 0, PSA 48, QED 0.57
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C#N
InChIKey: JLSBWFIGKBSYSZ-FQEVSTJZSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 458.52, ALogP 3.01, HBA 8, HBD 1, PSA 113.26, QED 0.62
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCCN(C)c3ccccc3)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: HMQIGXBVNUQDBU-IDGVJNQSSA-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/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 691.06, ALogP 11.15, HBA 3, HBD 2, PSA 52.57, QED 0.19
Compound (SMILES): COc1cccc(Sc2c(C)c3c(N)nc(N)nc3n2C(C)C)c1
InChIKey: UMOCMFBMLACMGG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 343.46, ALogP 3.64, HBA 7, HBD 2, PSA 91.98, QED 0.75
Compound (SMILES): CCCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIKey: YEVXDWNUGUUFOG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.55, ALogP 3.8, HBA 7, HBD 0, PSA 83.19, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2cc3nc(Nc4c(F)cccc4Cl)n(C)c3c3c2OC(C)(C)C3)c(F)c1
InChIKey: JFWCQGNDSLAGCF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta-induced PGE2 production preincubated for 30 mins followed by incubation with IL-1beta for 16 to 20 hrs measured after 10 mins by HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 496.95, ALogP 6.52, HBA 5, HBD 2, PSA 68.18, QED 0.34
Compound (SMILES): Cn1cc(-c2cccc(CNS(C)(=O)=O)c2)c2ccccc2c1=O
InChIKey: BZOKPFNDBIFYQS-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 342.42, ALogP 2.25, HBA 4, HBD 1, PSA 68.17, QED 0.79
Compound (SMILES): COc1ccccc1C(C)NC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: UWIYUJKCXJAORH-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 542.57, ALogP 4.47, HBA 5, HBD 5, PSA 137.24, QED 0.23
Compound (SMILES): CCc1ccc2c(=O)n(C)cc(-c3cccc(NS(C)(=O)=O)c3)c2c1
InChIKey: ZKPRCKAGIJBJRZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 356.45, ALogP 3.14, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CCC(=O)NCc3ncc(C)o3)c2)NC(=O)N1
InChIKey: PPSNGNNNGQIFQA-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.55, ALogP 3.51, HBA 6, HBD 5, PSA 154.04, QED 0.23
Compound (SMILES): C[C@H](c1ccc(C(F)(F)F)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: KSSMIJUMUAANAX-UKRRQHHQSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 1548 nM (pChEMBL 5.809999942779541)
Descriptors: MW 497.51, ALogP 5.71, HBA 4, HBD 1, PSA 76.37, QED 0.46
Compound (SMILES): CCn1c2c(c3cc(NC(=O)CC(C)CC(=O)Nc4ccc(C#N)cc4)ccc31)CCCC2
InChIKey: AZPXWWHSXJPJEE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2H-pyrrol-5-yl)pentanamide from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 442.56, ALogP 5.41, HBA 4, HBD 2, PSA 86.92, QED 0.51
Compound (SMILES): COCCn1cc(COc2cccc(Cc3cnc(NC(=O)CSc4nc(C)cc(C)n4)s3)c2)nn1
InChIKey: MAUGCLAAQLDMTD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human His10-tagged Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate measured after 4 hrs by high-throughput fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 525.66, ALogP 3.69, HBA 11, HBD 1, PSA 116.94, QED 0.22
Compound (SMILES): FC(F)(F)Oc1ccccc1CN1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: RSMGRQDWOUGHPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in CHOK1 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 599.44, ALogP 7.01, HBA 7, HBD 0, PSA 59.31, QED 0.21
Compound (SMILES): CC(C)/C=C/CCCCC(=O)NCc1ccc(O)c(O)c1
InChIKey: BZSMUIBFQYJFOC-FNORWQNLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant TRPV1 (unknown origin) expressed in HEK293 cells assessed as induction of calcium flux administered for 1 min followed by compound washout via perfusion for 1 min by FURA-2AM-dye based fluorescence assay
Measurement: EC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 291.39, ALogP 3.49, HBA 3, HBD 3, PSA 69.56, QED 0.39
Compound (SMILES): CNC[C@H](c1ccc2ccccc2c1)[C@H](O)c1ccccc1
InChIKey: RSZGIFQDUIROGN-WOJBJXKFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT expressed in HEK293 cells after 60 mins in presence of [3H]imipramine by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 291.39, ALogP 3.88, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3cnccn3)ns2)n1
InChIKey: RWYBWOQOJKMXBT-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 389.45, ALogP 3.01, HBA 9, HBD 2, PSA 109.57, QED 0.48
Compound (SMILES): Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)ccc2c(=O)n1CC1CCCO1
InChIKey: LOBCJUCVSNWELD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 439.56, ALogP 5, HBA 5, HBD 1, PSA 70.14, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2)s1
InChIKey: YHALKZRGYMJABM-DQPCJIFYSA-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 358.46, ALogP 4.26, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): CCOc1nc2ccc(Oc3ccc(/C=C/[C@H](C)NC(C)=O)cn3)c(Cl)c2s1
InChIKey: CYSWUSAYJNCAKA-FYJFLYSWSA-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 417.92, ALogP 5.07, HBA 6, HBD 1, PSA 73.34, QED 0.58
Compound (SMILES): COCc1noc(CNC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)n1
InChIKey: VHISWSDHEWXRKH-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 534.51, ALogP 2.43, HBA 8, HBD 5, PSA 176.16, QED 0.23
Compound (SMILES): O=C(CCCCCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1)NO
InChIKey: GLUNWMQGDQEBAS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) 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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 348.38, ALogP 2.4, HBA 4, HBD 4, PSA 107.11, QED 0.32
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c3)s2)n1
InChIKey: GRYRXFYWVDWPQY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant human His10-tagged Sirt3 (118 to 395 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate measured after 4 hrs by high-throughput fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 852.96, ALogP 3.42, HBA 16, HBD 3, PSA 229.59, QED 0.05
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
InChIKey: GFNCBUDQFXZVNN-SVFBPWRDSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VBC (unknown origin) at 50 uM at 10 degC by surface plasmon resonance assay
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 516.64, ALogP 2.73, HBA 6, HBD 3, PSA 111.63, QED 0.52
Compound (SMILES): Nc1nc2cc(-c3ccccc3)cc(CC(=O)O)c2c(=O)n1CC1CCCO1
InChIKey: AOUAEGGOIGVXEL-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 379.42, ALogP 2.45, HBA 6, HBD 2, PSA 107.44, QED 0.71
Compound (SMILES): CC#CCN(CCCC)C(=O)Cc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: CLHDCAUANAHCAY-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 530.6, ALogP 4.16, HBA 4, HBD 4, PSA 119.22, QED 0.31
Compound (SMILES): Cc1cc(-c2ccc3c(c2)OCO3)n(Cc2ccc(C(=O)NO)cc2)n1
InChIKey: UHPVVZUVOPNTDE-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) 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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 351.36, ALogP 2.75, HBA 6, HBD 2, PSA 85.61, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=S)Nc3ccc(F)c(F)c3)cc2)nc1
InChIKey: ZKRNTZHZIFFHKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by caliper mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 4.68, HBA 4, HBD 3, PSA 66.05, QED 0.51
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC5SCC6NC(=O)NC65)nn4)c3)s2)n1
InChIKey: KCNQIXPVUZGEPR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant human His10-tagged Sirt3 (118 to 395 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate measured after 4 hrs by high-throughput fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1221.53
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCC2CC2)c1
InChIKey: CCXBVLGMHSEBLX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-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 399.83, ALogP 3.99, HBA 6, HBD 1, PSA 86.47, QED 0.62
Compound (SMILES): COc1cc(C(=O)N2CC[C@H](NC(=O)c3ccccc3OC(F)(F)F)c3c2cnn3C(C)C)cnc1OC
InChIKey: MOKGQUKWOUYHHS-KRWDZBQOSA-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 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 533.51, ALogP 4.3, HBA 8, HBD 1, PSA 107.81, QED 0.48
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1
InChIKey: NDVQUNZCNAMROD-RZUBCFFCSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 523.66, ALogP 2.53, HBA 7, HBD 3, PSA 135.42, QED 0.51
Compound (SMILES): CNC(=O)c1ccc(Sc2cccc(NC(=S)Nc3ccc(Cl)cc3)c2)nc1
InChIKey: BQRNMRCSXAMKMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 5986 nM (pChEMBL 5.21999979019165)
Descriptors: MW 428.97, ALogP 5.05, HBA 4, HBD 3, PSA 66.05, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)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](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: PUFLOCDATQTFGK-BYPGACHISA-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 = 0.867 nM (pChEMBL 9.0600004196167)
Descriptors: MW 3382.72
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCOCC3)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: GTNKJAQFNLNJAR-KRMOPOIMSA-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/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 671.02, ALogP 9.35, HBA 4, HBD 2, PSA 61.8, QED 0.2
Compound (SMILES): CC(=O)NCCCC(=O)Nc1ccc2cnn(-c3cncc(C#N)n3)c2c1
InChIKey: WXDJSODATUPUCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.38, ALogP 1.54, HBA 7, HBD 2, PSA 125.59, QED 0.64
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: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 517.57, ALogP 2.79, HBA 5, HBD 5, PSA 131.25, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: DOEHILRVOYNJGO-KADSFNECSA-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 346.45, ALogP 4.26, HBA 5, HBD 1, PSA 60.45, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(C)C)sc3c2Cl)nc1
InChIKey: TWXUAALRVMWIGZ-GFUIURDCSA-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 415.95, ALogP 5.8, HBA 5, HBD 1, PSA 64.11, QED 0.55
Compound (SMILES): COc1cc(-c2ccnn2-c2cc(C(=O)O)ccn2)ccc1Cl
InChIKey: BEOSCPUYUHDKBT-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 329.74, ALogP 3.29, HBA 5, HBD 1, PSA 77.24, QED 0.79
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 in human HCT116 cells assessed as reduction in phosphorylation of Histone H3 at Ser10 residue incubated for 1 hr by Hoechst 33342 dye-based immunofluorescence microscopic method
Measurement: EC50 = 475 nM (pChEMBL 6.320000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Antagonist activity at human CRF2beta receptor expressed in CHO cells assessed as inhibition of human CRF-stimulated cAMP accumulation after 4 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production measured after 20 to 24 hrs
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 533.91, ALogP 6.49, HBA 6, HBD 2, PSA 81.07, QED 0.29
Compound (SMILES): CCCc1cc(-c2ccc(F)cc2)n(Cc2ccc(C(=O)NO)cc2)n1
InChIKey: VUUBTCJBUQTICZ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) 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 = 1942 nM (pChEMBL 5.710000038146973)
Descriptors: MW 353.4, ALogP 3.81, HBA 4, HBD 2, PSA 67.15, QED 0.52
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)nc1
InChIKey: OYNJKGMJIBYCRX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 496.97, ALogP 6.07, HBA 4, HBD 3, PSA 66.05, QED 0.37
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 EGFR L858R/T790M mutant phosphorylation in human NCI-H1975 cells after 1 hr by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 572.67, ALogP 4.3, HBA 9, HBD 4, PSA 132.98, QED 0.28
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: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORgamma LBD (265 to 518 residues) expressed in Escherichia coli BL21(DE3) at after 1 hr by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 559.5, ALogP 6.32, HBA 6, HBD 1, PSA 93.2, QED 0.26
Compound (SMILES): Cc1cnn(-c2cc(C(=O)O)ccn2)c1OCc1ccc(F)cc1
InChIKey: QUWILIWFYYFAPG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) preincubated with enzyme
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 327.31, ALogP 2.99, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): CCCCCc1ccc(-c2cc(CCC(=O)O)c3c(=O)n(CC4CCCO4)c(N)nc3c2)cc1
InChIKey: SWNKPSNZXWVRRI-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 = 50 nM (pChEMBL 7.300000190734863)
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: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin)
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84