lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1OC
InChIKey: LAJVUASLPHMQCC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 392.24, ALogP 4.4, HBA 5, HBD 2, PSA 86.47, QED 0.67
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(C(=O)N4CCOCC4)nc3)n2)cc1
InChIKey: PLZZBEPLVKUVRZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 509.57, ALogP 3.46, HBA 8, HBD 3, PSA 135.36, QED 0.32
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccn3)n2)cc1
InChIKey: TUFXIENZRKTCAF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 397.44, ALogP 3.38, HBA 7, HBD 3, PSA 118.71, QED 0.43
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccsc3)n2)cc1
InChIKey: GLCJWPFPBMUPAB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.5, ALogP 4.65, HBA 6, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3nccs3)n2)cc1
InChIKey: LXFJTNPLHVCZFR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 402.48, ALogP 4.05, HBA 7, HBD 3, PSA 105.82, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCC3(CC2)C(=O)N(c2ccccc2)[C@H]3c2ccccc2)cc1
InChIKey: MCACKYGWBBVINR-SANMLTNESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 467.61, ALogP 6.39, HBA 2, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC3(CC2)C(=O)N(c2ccccc2)C3c2ccccc2)cc1
InChIKey: WPIUSHJITWEDBW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 453.59, ALogP 6.21, HBA 2, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](NC(=O)N2CCC3(CC2)C(=O)N(c2ccccc2)[C@H]3c2ccccc2)CC1
InChIKey: BVDKYCVYZYRHCB-GNKBHMEESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 473.66, ALogP 6.17, HBA 2, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc3cccc(C(N)=O)c3n2)cc1
InChIKey: HJJCORRFLXJIBM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by Trevigen colorimetric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 278.31, ALogP 3.01, HBA 3, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): NC(=O)c1cccc2cc(-c3ccccc3)c[n+]([O-])c12
InChIKey: CWDRIRHGOWGLEJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by Trevigen colorimetric assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 264.28, ALogP 2.24, HBA 2, HBD 1, PSA 70.03, QED 0.57
Compound (SMILES): Nc1c(-c2cccc(F)c2)nc2ccccc2c1C(=O)N[C@H](c1ccccc1)C1CC1
InChIKey: ZKGNLARKIMWKFE-XMMPIXPASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 411.48, ALogP 5.5, HBA 3, HBD 2, PSA 68.01, QED 0.46
Compound (SMILES): Nc1c(-c2cccc(F)c2)nc2ccccc2c1C(=O)N[C@@H](c1ccccc1)C1CC1
InChIKey: ZKGNLARKIMWKFE-DEOSSOPVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.48, ALogP 5.5, HBA 3, HBD 2, PSA 68.01, QED 0.46
Compound (SMILES): Nc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1cccc(F)c1)C1CC1
InChIKey: XYLWKIBFKJRZRI-DEOSSOPVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 411.48, ALogP 5.5, HBA 3, HBD 2, PSA 68.01, QED 0.46
Compound (SMILES): Nc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1ccccc1F)C1CC1
InChIKey: GVNVVOHCMAIJHI-DEOSSOPVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.48, ALogP 5.5, HBA 3, HBD 2, PSA 68.01, QED 0.46
Compound (SMILES): CN(C/C=C/COc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1.Cl
InChIKey: XZKLJJKDFBZTRH-SQQVDAMQSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 400.32, ALogP 4.71, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): C=CCN(C)C/C=C/COc1ccc2c(-c3ccc(Br)cc3)coc2c1.O=C(O)/C=C/C(=O)O
InChIKey: SMELXZLWDUMFEA-FREMDOHUSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 412.33, ALogP 5.92, HBA 3, HBD 0, PSA 25.61, QED 0.43
Compound (SMILES): COC(=O)C12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIKey: IGEUHHUJOARYEG-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 599.44, ALogP 4.66, HBA 6, HBD 1, PSA 109.85, QED 0.37
Compound (SMILES): COC(=O)C12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIKey: ZZYXUIGTJOVULJ-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 617.43, ALogP 4.8, HBA 6, HBD 1, PSA 109.85, QED 0.27
Compound (SMILES): Cc1cn(Cc2ccc(F)c(F)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)cc(F)cc12
InChIKey: XWFIGWBATQSEPL-HWKANZROSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 267.4 nM (pChEMBL 6.570000171661377)
Descriptors: MW 538.47, ALogP 5.35, HBA 4, HBD 1, PSA 68.17, QED 0.2
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1
InChIKey: PURTXMAIRNXPDK-ZKMPZPQNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 576.12, ALogP 4.07, HBA 6, HBD 3, PSA 130.67, QED 0.39
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: HAZCKIILVLDGRW-ODGPQVTHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 542.66, ALogP 2.81, HBA 7, HBD 3, PSA 143.56, QED 0.42
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)nc1
InChIKey: SCQVTRFXCLAKRG-VDZJLULYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 480.59, ALogP 1.38, HBA 7, HBD 3, PSA 143.56, QED 0.48
Compound (SMILES): CN(C)CCCOc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
InChIKey: MTJCJUPJHXRBGL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 364.45, ALogP 2.78, HBA 5, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): O=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2c1CCC2
InChIKey: AOSPJDMQDSTSHD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 335.45, ALogP 2.98, HBA 3, HBD 1, PSA 48.99, QED 0.91
Compound (SMILES): CC1CCc2nc(CCCN3CC=C(c4ccccc4)CC3)[nH]c(=O)c2C1
InChIKey: FHITVFDYWLZSRT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 363.51, ALogP 3.62, HBA 3, HBD 1, PSA 48.99, QED 0.88
Compound (SMILES): C/C(=N\O)c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O
InChIKey: ZLRVGHXYUCPIPQ-REZTVBANSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 295.7, ALogP 3.76, HBA 4, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(/C(C)=N/O)c(O)c2Cl)cc1F
InChIKey: PAHDZYZRIWPTTF-QGMBQPNBSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human H1299 cells assessed as inhibition of 2-deoxy-D-[3H]-glucose uptake incubated for 15 mins prior to 2-deoxy-D-[3H]-glucose addition measured after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 309.72, ALogP 4.06, HBA 4, HBD 2, PSA 62.05, QED 0.51
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIKey: SQUNOCMDMIQIQK-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIKey: SQUNOCMDMIQIQK-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): N[C@@H]1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: ZIMSQSWLTQZZMV-TZIWHRDSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.54, ALogP 2.46, HBA 4, HBD 1, PSA 83.71, QED 0.83
Compound (SMILES): N[C@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: ZIMSQSWLTQZZMV-FPOVZHCZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.54, ALogP 2.46, HBA 4, HBD 1, PSA 83.71, QED 0.83
Compound (SMILES): N[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: ZIMSQSWLTQZZMV-CTNGQTDRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.54, ALogP 2.46, HBA 4, HBD 1, PSA 83.71, QED 0.83
Compound (SMILES): N[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)C1
InChIKey: VCIQCNZAYARWAK-HIFRSBDPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.34, ALogP 1.55, HBA 4, HBD 1, PSA 83.71, QED 0.81
Compound (SMILES): N[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccco3)cc2)C1
InChIKey: CIUMIPFTTLTKPY-AEFFLSMTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 403.5, ALogP 2.05, HBA 5, HBD 1, PSA 96.85, QED 0.84
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1OC
InChIKey: UVENYMMUFIZZMB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.33, ALogP 3.37, HBA 5, HBD 2, PSA 86.47, QED 0.73
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1OC
InChIKey: PTVOXKKZUPVNAK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 355.37, ALogP 3.54, HBA 5, HBD 2, PSA 86.47, QED 0.73
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: SSSQBBWJMZYDLU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 375.79, ALogP 3.89, HBA 5, HBD 2, PSA 86.47, QED 0.71
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccc(F)c(F)c3)c2cc1OC
InChIKey: YFHPRHLQMZBFDQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 359.33, ALogP 3.37, HBA 5, HBD 2, PSA 86.47, QED 0.73
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccn[nH]3)n2)cc1
InChIKey: IJFMLKFWTKPUEN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.43, ALogP 3.31, HBA 6, HBD 4, PSA 121.61, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cc(CO)no3)n2)cc1
InChIKey: OIKDXNZYJAWKRS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 416.44, ALogP 3.07, HBA 8, HBD 4, PSA 139.19, QED 0.34
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(CN4CCOCC4)cc3)n2)cc1
InChIKey: HNSYFKMTZIFTMU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 494.6, ALogP 4.42, HBA 7, HBD 3, PSA 105.4, QED 0.31
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(OCCN4CCOCC4)cc3)n2)cc1
InChIKey: JNQMEXNWVKEEEP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 524.63, ALogP 4.3, HBA 8, HBD 3, PSA 114.63, QED 0.26
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H](NC(=O)N2CCC3(CC2)C(=O)N(c2ccccc2)[C@H]3c2ccccc2)CC1
InChIKey: BVDKYCVYZYRHCB-GSLIJJQTSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 473.66, ALogP 6.17, HBA 2, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(NC(=O)N2CCC3(CC2)C(=O)N(c2ccccc2)[C@H]3c2ccccc2)cc1
InChIKey: UYRPECZHMPHDNV-HKBQPEDESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 529.68, ALogP 7.41, HBA 2, HBD 1, PSA 52.65, QED 0.27
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)C(=O)N(c1ccccc1)C2c1ccccc1
InChIKey: ABYKYGKCFPHLBN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 479.5, ALogP 6.11, HBA 2, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)N1CCC2(CC1)C(=O)N(c1ccccc1)C2c1ccccc1
InChIKey: SKNOOPPMYGWGEG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 480.49, ALogP 5.5, HBA 3, HBD 1, PSA 65.54, QED 0.5
Compound (SMILES): Nc1c(-c2cccc(F)c2)nc2ccccc2c1C(=O)N[C@H](c1cccc(F)c1)C1CC1
InChIKey: YPYIWXUDVIDPEK-DEOSSOPVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 429.47, ALogP 5.64, HBA 3, HBD 2, PSA 68.01, QED 0.43
Compound (SMILES): Cc1c(-c2cccc(F)c2)nc2ccccc2c1C(=O)N[C@H](c1ccccc1)C1CC1
InChIKey: OEABSMDTNIYIHE-AREMUKBSSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 410.49, ALogP 6.23, HBA 2, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): CC[C@H](NC(=O)c1c(CN(C)S(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1cccc(F)c1
InChIKey: PQCRMVQUHHTTBN-DEOSSOPVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 505.62, ALogP 5.31, HBA 4, HBD 1, PSA 79.37, QED 0.35
Compound (SMILES): CC[C@H](NC(=O)c1c(CN(C)S(C)(=O)=O)c(-c2cccc(F)c2)nc2ccccc12)c1ccccc1
InChIKey: HZELLTUSIYXKRX-DEOSSOPVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 505.62, ALogP 5.31, HBA 4, HBD 1, PSA 79.37, QED 0.35
Compound (SMILES): CCN(CCO)CCCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: HLMQBJWKRFNKAE-ARESDHNASA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 478.62, ALogP 4.76, HBA 4, HBD 1, PSA 60.85, QED 0.44
Compound (SMILES): C=CCN(C)CCCCC[C@H]1CC[C@H](N(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: MUWQVRLDCKDCPR-URGWDIIDSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.55, ALogP 6.37, HBA 3, HBD 0, PSA 32.78, QED 0.31
Compound (SMILES): C=CCN(C)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIKey: PDHRIPJKNGUCJP-UHFFFAOYSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 431.4, ALogP 6, HBA 4, HBD 0, PSA 25.36, QED 0.31
Compound (SMILES): Br.Brc1ccc(-c2nsc3cc(OCCCCN4CCOCC4)ccc23)cc1
InChIKey: FOANQOFFHVSUJG-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 447.4, ALogP 5.22, HBA 5, HBD 0, PSA 34.59, QED 0.47
Compound (SMILES): CC1C(=O)N(Cc2ccc(F)c(F)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)cccc21
InChIKey: NERHBFOFPYUZIX-SOFGYWHQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 536.48, ALogP 4.55, HBA 4, HBD 1, PSA 83.55, QED 0.28
Compound (SMILES): Cc1cn(Cc2ccc(F)c(F)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(F)cc(F)c3)cc(F)cc12
InChIKey: WJUNUPIHAULIRE-HWKANZROSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 520.48, ALogP 5.21, HBA 4, HBD 1, PSA 68.17, QED 0.28
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: KWAXBPZYRPIOSA-ZKMPZPQNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 559.66, ALogP 3.56, HBA 6, HBD 3, PSA 130.67, QED 0.41
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1
InChIKey: LWRWPGKGEKCHCZ-ZKMPZPQNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 559.66, ALogP 3.56, HBA 6, HBD 3, PSA 130.67, QED 0.41
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2F)cc1
InChIKey: ZTZJEMIITUQFII-UMXIMWEHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 559.66, ALogP 3.56, HBA 6, HBD 3, PSA 130.67, QED 0.41
Compound (SMILES): N#Cc1ccc(-c2cnc3cccc(C(N)=O)c3n2)cc1
InChIKey: WCZAODKSIJSHQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 274.28, ALogP 2.27, HBA 4, HBD 1, PSA 92.66, QED 0.78
Compound (SMILES): NC(=O)c1cccc2ncc(-c3ccc(C(F)(F)F)cc3)nc12
InChIKey: TVFZZQMNVBEMRP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 317.27, ALogP 3.41, HBA 3, HBD 1, PSA 68.87, QED 0.79
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3CC[C@@H](N)C3)cc2)o1
InChIKey: LAXAPVCEPAQXGV-MJGOQNOKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 417.53, ALogP 2.36, HBA 5, HBD 1, PSA 96.85, QED 0.82
Compound (SMILES): N[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccco3)c(F)c2)C1
InChIKey: XFLZHHXXFQAFLS-KDOFPFPSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 421.49, ALogP 2.19, HBA 5, HBD 1, PSA 96.85, QED 0.82
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3CC[C@@H](N)C3)cc2F)o1
InChIKey: XLZQMGXYXVQRRI-BEFAXECRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 435.52, ALogP 2.5, HBA 5, HBD 1, PSA 96.85, QED 0.8
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3CC[C@H](N)C3)cc2F)o1
InChIKey: XLZQMGXYXVQRRI-KXBFYZLASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 435.52, ALogP 2.5, HBA 5, HBD 1, PSA 96.85, QED 0.8
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N3CC[C@H]3C(=O)N3CC[C@@H](N)C3)cc2F)o1
InChIKey: JITGXNUSVDWZKC-DYVFJYSZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 407.47, ALogP 1.72, HBA 5, HBD 1, PSA 96.85, QED 0.83
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N3CCNC[C@H]3C(=O)N3CC[C@@H](N)C3)cc2)o1
InChIKey: UIBLOBHZCVMMJE-AEFFLSMTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 418.52, ALogP 0.78, HBA 6, HBD 2, PSA 108.88, QED 0.76
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N3CC[C@@H](N)C3)cc2F)o1
InChIKey: AVJHHZKCFDWAHM-LBTNJELSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 437.49, ALogP 1.08, HBA 6, HBD 2, PSA 117.08, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)N3CC[C@@H](N)C3)cc2F)o1
InChIKey: AVJHHZKCFDWAHM-GLJUWKHASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.49, ALogP 1.08, HBA 6, HBD 2, PSA 117.08, QED 0.74
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: ZWCBMLUUBWYSGZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 375.79, ALogP 3.89, HBA 5, HBD 2, PSA 86.47, QED 0.71
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1OC
InChIKey: PMMDDAIXFNVMJN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.24, ALogP 4.4, HBA 5, HBD 2, PSA 86.47, QED 0.67
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3cc(F)ccc3F)c2cc1OC
InChIKey: YMHNYVNOYXPQLO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 359.33, ALogP 3.37, HBA 5, HBD 2, PSA 86.47, QED 0.73
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1OC
InChIKey: DRLAQNVAPJIJNS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 355.37, ALogP 3.54, HBA 5, HBD 2, PSA 86.47, QED 0.73
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3cc(F)cc(F)c3)c2cc1OC
InChIKey: SIJSEVYTHQJYDJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 359.33, ALogP 3.37, HBA 5, HBD 2, PSA 86.47, QED 0.73
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccc(OCCN4CCOCC4)c3)n2)cc1
InChIKey: NDDLPGHISFUURP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 524.63, ALogP 4.3, HBA 8, HBD 3, PSA 114.63, QED 0.26
Compound (SMILES): CN(C)CCOc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1
InChIKey: ZEOFRHGPIZLTSA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.59, ALogP 4.53, HBA 7, HBD 3, PSA 105.4, QED 0.29
Compound (SMILES): CN(C)CCOc1cccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)c1
InChIKey: LKGLUPJYARHGDQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 482.59, ALogP 4.53, HBA 7, HBD 3, PSA 105.4, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCC3(CC2)CN(c2ccccc2)C3=O)cc1
InChIKey: MYYKJFAAUPAHBF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.52, ALogP 4.65, HBA 2, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)C(=O)N(c1ccccn1)[C@H]2c1ccccc1
InChIKey: JJYMDGAAHPIJQC-QFIPXVFZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 480.49, ALogP 5.5, HBA 3, HBD 1, PSA 65.54, QED 0.5
Compound (SMILES): CN(Cc1c(-c2cccc(F)c2)nc2ccccc2c1C(=O)N[C@H](c1cccc(F)c1)C1CC1)S(C)(=O)=O
InChIKey: YFBSHPOZGNZJOC-MHZLTWQESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 535.62, ALogP 5.45, HBA 4, HBD 1, PSA 79.37, QED 0.33
Compound (SMILES): CN(Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1ccccc1)C1CC1)S(C)(=O)=O
InChIKey: YTXUTYGRBYCUIL-HHHXNRCGSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 499.64, ALogP 5.17, HBA 4, HBD 1, PSA 79.37, QED 0.36
Compound (SMILES): CN(Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1cccc(F)c1)C1CC1)S(C)(=O)=O
InChIKey: IMVQUWKDFNIVPS-MHZLTWQESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 517.63, ALogP 5.31, HBA 4, HBD 1, PSA 79.37, QED 0.34
Compound (SMILES): CCN(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1.Cl
InChIKey: JXPRRQCJDYYJLX-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 449.41, ALogP 5.2, HBA 5, HBD 1, PSA 45.59, QED 0.43
Compound (SMILES): Brc1ccc(-c2nsc3cc(CCCCCN4CCOCC4)ccc23)cc1
InChIKey: CMTFYZXNPSNMTR-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.43, ALogP 5.77, HBA 4, HBD 0, PSA 25.36, QED 0.43
Compound (SMILES): CCN(CCO)CCCC#Cc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIKey: WGFNYNVHQAKQPA-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 443.41, ALogP 5.17, HBA 4, HBD 1, PSA 36.36, QED 0.4
Compound (SMILES): CCN(CC#Cc1ccc2c(-c3ccc(Br)cc3)nsc2c1)CCO
InChIKey: VTPNTVUICORZGI-UHFFFAOYSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 415.36, ALogP 4.39, HBA 4, HBD 1, PSA 36.36, QED 0.63
Compound (SMILES): CCN(CCO)C(C)(C)C#Cc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIKey: KHISTYKSRSFTNE-UHFFFAOYSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 443.41, ALogP 5.17, HBA 4, HBD 1, PSA 36.36, QED 0.55
Compound (SMILES): CN1CCN(C(=O)c2ccc(OCc3cccc(Cl)c3)c(Cl)c2)CC1=O
InChIKey: OBJLWGWCAHHQSO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: Ki = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 393.27, ALogP 3.49, HBA 3, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): COc1cccc(Cn2cc(C)c3cc(F)cc(/C=C/C(=O)NS(=O)(=O)c4cc(F)c(F)cc4F)c32)c1
InChIKey: LVEXYXCDXSAPNB-VOTSOKGWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 532.52, ALogP 5.08, HBA 5, HBD 1, PSA 77.4, QED 0.2
Compound (SMILES): Cc1cn(Cc2ccc(F)cc2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIKey: IKSPRWVLFGNDFJ-QPJJXVBHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 541.43, ALogP 6.16, HBA 5, HBD 1, PSA 68.17, QED 0.3
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2C)cc1
InChIKey: QIZMDQBBKHFWJF-LLZJGCNPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 555.7, ALogP 3.73, HBA 6, HBD 3, PSA 130.67, QED 0.41
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: DWNNWOUIBKMYHH-ZKMPZPQNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 556.69, ALogP 3, HBA 7, HBD 4, PSA 156.69, QED 0.33
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: DRNQQVHLNODFOO-AYRHNUGRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 571.7, ALogP 3.43, HBA 7, HBD 3, PSA 139.9, QED 0.38
Compound (SMILES): COc1ccc(-c2cnc3cccc(C(N)=O)c3n2)cc1
InChIKey: XLKSSLKAULIQEE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 279.3, ALogP 2.4, HBA 4, HBD 1, PSA 78.1, QED 0.8
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(-c2ccnnc2)cc1
InChIKey: RCKDOULNEPKJHM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 451.51, ALogP 1.17, HBA 8, HBD 2, PSA 126.81, QED 0.52
Compound (SMILES): O=c1[nH]c2ccc(CCN3CC=C(c4ccccc4)CC3)cc2c2ccccc12
InChIKey: WIWNWYBDOLZLDF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 380.49, ALogP 5.01, HBA 2, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N3CC[C@H](O)[C@H]3C(=O)N3CC[C@@H](N)C3)cc2F)o1
InChIKey: MSXXQFVXSSOQBD-FMEYXAORSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 437.49, ALogP 1.08, HBA 6, HBD 2, PSA 117.08, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2)o1
InChIKey: WBUBQGVRFHEWAC-FVJLSDCUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 445.59, ALogP 3.01, HBA 5, HBD 1, PSA 82.86, QED 0.78
Compound (SMILES): CNC1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccc(C)o3)cc2)C1
InChIKey: RXJTYVLXDZYFPB-IJHRGXPZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.56, ALogP 2.62, HBA 5, HBD 1, PSA 82.86, QED 0.79
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3CCCNCC3)cc2)o1
InChIKey: TXQVKRDQIDOKEO-FQEVSTJZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.56, ALogP 2.62, HBA 5, HBD 1, PSA 82.86, QED 0.8
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3cc(Cl)cc(Cl)c3)c2cc1OC
InChIKey: LXDSESRXFCMAFN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 392.24, ALogP 4.4, HBA 5, HBD 2, PSA 86.47, QED 0.67
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)c(C(N)=O)cnc2cc1OCCN(C)C
InChIKey: AZNVGEUTVWCXBA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 432.88, ALogP 3.82, HBA 6, HBD 2, PSA 89.71, QED 0.56
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)c(C(N)=O)cnc2cc1OCCNC1CC1
InChIKey: ABKRRHKOOYNBDC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 444.89, ALogP 4.01, HBA 6, HBD 3, PSA 98.5, QED 0.43
Compound (SMILES): COCCN(C)CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: OZAUAYUJPFGACV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 476.94, ALogP 3.84, HBA 7, HBD 2, PSA 98.94, QED 0.43
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)cc3Cl)c2cc1N1CCN(C)CC1
InChIKey: UWMKTPGQKQFRHE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.37, ALogP 4.14, HBA 6, HBD 2, PSA 83.72, QED 0.6
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1N1CCN(C)CC1
InChIKey: PSQLDJGYHSFWDB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.37, ALogP 4.14, HBA 6, HBD 2, PSA 83.72, QED 0.6
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C)CC1
InChIKey: NFTNRGTUJZJZRI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 460.37, ALogP 4.14, HBA 6, HBD 2, PSA 83.72, QED 0.6
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1
InChIKey: ZJODRBGRKHPTDB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 427.46, ALogP 3.12, HBA 6, HBD 2, PSA 83.72, QED 0.65
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC3(CC2)C(=O)N(c2ccccc2)[C@H]3c2ccccc2)cc1
InChIKey: WPIUSHJITWEDBW-SANMLTNESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 453.59, ALogP 6.21, HBA 2, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HLMCIOPRABZQAU-TYQSAAKESA-N
Target: Histone acetyltransferase KAT5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92993
Assay: Inhibition of recombinant Tip60 (1-513) expressed in Escherichia coli BL21 (DE3) by liquid scintillation
Measurement: IC50 = 79620 nM (pChEMBL 4.099999904632568)
Descriptors: MW 3033.15
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WGYLSWWCGVGLDP-GDMKKCQDSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 2841.93
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: YBLULPNQYVKGRD-GDMKKCQDSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 2841.93
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: QWYCIFIBXBFIIB-GDMKKCQDSA-N
Target: Histone acetyltransferase KAT5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92993
Assay: Inhibition of recombinant Tip60 (1-513) expressed in Escherichia coli BL21 (DE3) by liquid scintillation
Measurement: IC50 = 25870 nM (pChEMBL 4.590000152587891)
Descriptors: MW 2841.93
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: FECYHHBVEVOILN-GDMKKCQDSA-N
Target: Histone acetyltransferase KAT5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92993
Assay: Inhibition of recombinant Tip60 (1-513) expressed in Escherichia coli BL21 (DE3) by liquid scintillation
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 2841.93
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O)[C@H](C)O
InChIKey: SATALGVJXYLVMN-HJRXVMLTSA-N
Target: Histone acetyltransferase KAT5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92993
Assay: Inhibition of recombinant Tip60 (1-513) expressed in Escherichia coli BL21 (DE3) by liquid scintillation
Measurement: IC50 = 20910 nM (pChEMBL 4.679999828338623)
Descriptors: MW 3008.06