lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CCCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: YZWYWVZSKGQILC-JQIJEIRASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 434.58, ALogP 4.32, HBA 5, HBD 2, PSA 70.39, QED 0.28
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CCc2ccc(F)cc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: GBOHZZWBYZOFFN-NTEUORMPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 438.55, ALogP 4.07, HBA 5, HBD 2, PSA 70.39, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc2nc(CCc3ccc(F)cc3)[nH]c2c1)NO
InChIKey: RXKMPURCWVNUEU-BJMVGYQFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 325.34, ALogP 3.01, HBA 3, HBD 3, PSA 78.01, QED 0.38
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CCc2cccnc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: JLUMKZIBLPWZLU-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.55, ALogP 3.32, HBA 6, HBD 2, PSA 83.28, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc2nc(CCc3cccnc3)[nH]c2c1)NO
InChIKey: NANFSUVFKXWLNV-VMPITWQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 308.34, ALogP 2.26, HBA 4, HBD 3, PSA 90.9, QED 0.38
Compound (SMILES): COc1cc(Cn2c(CCc3ccccc3)nc3cc(C4CC4C(=O)NO)ccc32)cc(OC)c1OC
InChIKey: XCVUVBPELUPMTF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 501.58, ALogP 4.5, HBA 7, HBD 2, PSA 94.84, QED 0.25
Compound (SMILES): CN(C)CC(C)(C)Cn1c(SCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: JISPBCDLHOSGLR-ACCUITESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 438.6, ALogP 4.44, HBA 6, HBD 2, PSA 70.39, QED 0.22
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)ncn2CCN1CCCCC1)NO
InChIKey: KVIWQAJKSFFTDG-FNORWQNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 314.39, ALogP 2.04, HBA 5, HBD 2, PSA 70.39, QED 0.5
Compound (SMILES): CN(C)CC(C)(C)Cn1c([S+]([O-])Cc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: LBJDOFJRYSKSBI-ACCUITESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454.6, ALogP 3.45, HBA 6, HBD 2, PSA 93.45, QED 0.22
Compound (SMILES): CCn1c(Cc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: VUKSUGCDIZBKDT-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 321.38, ALogP 3.17, HBA 4, HBD 2, PSA 67.15, QED 0.43
Compound (SMILES): CCn1c(CCCc2c[nH]c3ccccc23)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FMRDHCIILDHHKR-ACCUITESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 388.47, ALogP 4.23, HBA 4, HBD 3, PSA 82.94, QED 0.25
Compound (SMILES): COc1cccc(CCc2nc3cc(/C=C/C(=O)NO)ccc3n2CC(C)(C)CN(C)C)c1
InChIKey: IIBWRLTVYXPCLX-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 450.58, ALogP 3.94, HBA 6, HBD 2, PSA 79.62, QED 0.28
Compound (SMILES): COc1cccc(CCc2nc3ccc(/C=C/C(=O)NO)cc3[nH]2)c1
InChIKey: VVMKAARXNCQMHR-JXMROGBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 337.38, ALogP 2.88, HBA 4, HBD 3, PSA 87.24, QED 0.37
Compound (SMILES): CCn1c(CCCOc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: SPAUWJUYIKISNW-ACCUITESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 365.43, ALogP 3.59, HBA 5, HBD 2, PSA 76.38, QED 0.28
Compound (SMILES): CC(C)CN1c2ccc(/C=C/C(=O)NO)cc2NC1CCc1ccccc1
InChIKey: LNJOLZZYVQPVEC-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 365.48, ALogP 4.05, HBA 4, HBD 3, PSA 64.6, QED 0.39
Compound (SMILES): CCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: HYRGWRYSRJVQQM-JQIJEIRASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 440.55, ALogP 4.78, HBA 5, HBD 2, PSA 70.39, QED 0.22
Compound (SMILES): CCn1c(CCNCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: WWIFKZUOFVGKJY-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 364.45, ALogP 2.91, HBA 5, HBD 3, PSA 79.18, QED 0.25
Compound (SMILES): CN1c2cc(/C=C/C(=O)NO)ccc2NC1CCc1ccccc1
InChIKey: DTZKYEDMBUPKFM-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 323.4, ALogP 3.03, HBA 4, HBD 3, PSA 64.6, QED 0.45
Compound (SMILES): CCn1c(CCNC(=O)COc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: IUTHAWYDMZDRLK-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 408.46, ALogP 2.31, HBA 6, HBD 3, PSA 105.48, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCO)NO
InChIKey: SDKDHWSLBWUKEW-DHZHZOJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 351.41, ALogP 2.33, HBA 5, HBD 3, PSA 87.38, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)NCN2)NO
InChIKey: DDZKEAMMLODNPS-DUXPYHPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 205.22, ALogP 1, HBA 4, HBD 4, PSA 73.39, QED 0.33
Compound (SMILES): CN1c2ccc(/C=C/C(=O)NO)cc2NC1CCNC(=O)Cc1ccccc1
InChIKey: CVCLDDOYOJDIAU-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 380.45, ALogP 2.14, HBA 5, HBD 4, PSA 93.7, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2C1CCN(Cc2ccccc2)CC1)NO
InChIKey: GHSOHQQKQUIFRH-DTQAZKPQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 480.61, ALogP 5.18, HBA 5, HBD 2, PSA 70.39, QED 0.21
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)NCN2CCCO)NO
InChIKey: BHSAIBREQYZMLP-HWKANZROSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 263.3, ALogP 0.78, HBA 5, HBD 4, PSA 84.83, QED 0.36
Compound (SMILES): CC1Nc2cc(/C=C/C(=O)NO)ccc2N1C
InChIKey: YZZVYZILMRVYML-GQCTYLIASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 233.27, ALogP 1.41, HBA 4, HBD 3, PSA 64.6, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCCCCO)NO
InChIKey: DTGCGTHPUVRULQ-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 3.5, HBA 5, HBD 3, PSA 87.38, QED 0.21
Compound (SMILES): Cn1c(Cc2ccccc2)[n+]([O-])c2cc(/C=C/C(=O)NO)ccc21
InChIKey: BTGFCLXVZJZAFU-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 323.35, ALogP 1.92, HBA 4, HBD 2, PSA 81.2, QED 0.25
Compound (SMILES): Cn1c(CNCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: OEDVYFRGPGFJIZ-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 336.4, ALogP 2.38, HBA 5, HBD 3, PSA 79.18, QED 0.37
Compound (SMILES): CN1c2ccc(/C=C/C(=O)NO)cc2NC1CNC(=O)c1ccncc1
InChIKey: GNCXTUHMWJOMPF-HWKANZROSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 353.38, ALogP 1.22, HBA 6, HBD 4, PSA 106.59, QED 0.37
Compound (SMILES): Cn1c(CNC(=O)Cc2ccc(F)cc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: PLALVIFUNPLNTF-WEVVVXLNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 382.4, ALogP 2.09, HBA 5, HBD 3, PSA 96.25, QED 0.35
Compound (SMILES): CN(C)CCCCN1c2ccc(/C=C/C(=O)NO)cc2NC1CCc1ccccc1
InChIKey: QDOBHUNTMOPFIO-NTCAYCPXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 408.55, ALogP 3.74, HBA 5, HBD 3, PSA 67.84, QED 0.24
Compound (SMILES): CN(CCCCC1=CCCC=C1)c1ccc(/C=C/C(=O)NO)cc1N
InChIKey: HHWIVHIQCJOZSJ-ACCUITESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.46, ALogP 3.67, HBA 4, HBD 3, PSA 78.59, QED 0.22
Compound (SMILES): COc1cc(CN2c3ccc(CCC(=O)NO)cc3NC2CCc2ccccc2)cc(O)c1OC
InChIKey: UZMXMAPOBMORSP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 477.56, ALogP 4.24, HBA 7, HBD 4, PSA 103.29, QED 0.26
Compound (SMILES): CCn1c(CCNS(=O)(=O)c2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: HPWZWVWSIVICKI-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 414.49, ALogP 2.1, HBA 6, HBD 3, PSA 113.32, QED 0.3
Compound (SMILES): CCn1c(C)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: XSLXTSUEIOVWIS-FNORWQNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 245.28, ALogP 1.88, HBA 4, HBD 2, PSA 67.15, QED 0.49
Compound (SMILES): COc1cc(-c2nc3cc(/C=C/C(=O)NO)ccc3n2CCCO)ccc1OCc1ccccc1
InChIKey: GEKZXTDEIVOYAS-UKTHLTGXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 473.53, ALogP 4.19, HBA 7, HBD 3, PSA 105.84, QED 0.18
Compound (SMILES): Cn1cnc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FDOMGLWLNARRRF-HWKANZROSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 217.23, ALogP 1.09, HBA 4, HBD 2, PSA 67.15, QED 0.45
Compound (SMILES): Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: YQXILKJGVOJFGC-FYWRMAATSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 426.52, ALogP 4.29, HBA 5, HBD 2, PSA 70.39, QED 0.25
Compound (SMILES): CN1CNc2cc(/C=C/C(=O)NO)ccc21
InChIKey: RZTXYPVRZUAXEW-HWKANZROSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 219.24, ALogP 1.02, HBA 4, HBD 3, PSA 64.6, QED 0.39
Compound (SMILES): COc1ccc(CNCc2nc3cc(/C=C/C(=O)NO)ccc3n2C)cc1
InChIKey: QQCGTHWTWNTKKA-UXBLZVDNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 366.42, ALogP 2.39, HBA 6, HBD 3, PSA 88.41, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)NCN2CCC1=CCCC=N1)NO
InChIKey: JMGRBQMKMYLKAV-FNORWQNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 312.37, ALogP 2.53, HBA 5, HBD 3, PSA 76.96, QED 0.44
Compound (SMILES): CC1=NC(C)=C(C#N)C(c2ccc3[nH]nc(SCc4ccccc4)c3c2)C1C#N
InChIKey: XFEMCDUWLDLTMA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Kinase Assay: Tyrosine kinase activity assay (NADH Read-Out) using c-Met receptor.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.51, ALogP 5.35, HBA 5, HBD 1, PSA 88.62, QED 0.6
Compound (SMILES): CC1=NC(C)=C(C#N)C(c2ccc3[nH]nc(S(C)(=O)=O)c3c2)C1C#N
InChIKey: RAUATPXDWZQJTH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Kinase Assay: Tyrosine kinase activity assay (NADH Read-Out) using c-Met receptor.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 353.41, ALogP 2.46, HBA 6, HBD 1, PSA 122.76, QED 0.89
Compound (SMILES): CCCS(=O)(=O)Nc1n[nH]c2ccc(C3C(C#N)=C(C)N=C(C)C3C#N)cc12
InChIKey: WRCJDQCOMLIFGQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Kinase Assay: Tyrosine kinase activity assay (NADH Read-Out) using c-Met receptor.
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 396.48, ALogP 3.21, HBA 6, HBD 2, PSA 134.79, QED 0.8
Compound (SMILES): COc1n[nH]c2ccc(C3C(C#N)=C(C)N=C(C)C3C#N)cc12
InChIKey: JAYSTNFISLCRKF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Kinase Assay: Tyrosine kinase activity assay (NADH Read-Out) using c-Met receptor.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 305.34, ALogP 3.07, HBA 5, HBD 1, PSA 97.85, QED 0.92
Compound (SMILES): CC1=NC(C)=C(C#N)C(c2ccc3[nH]nc(OCCOC(C)C)c3c2)C1C#N
InChIKey: PDPVWAYJDRKXJH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Time-Resolved Fluorescence Assay: Homogeneous time-resolved fluorescence assay using c-Met receptor tyrosine kinase.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 377.45, ALogP 3.86, HBA 6, HBD 1, PSA 107.08, QED 0.77
Compound (SMILES): CC1=NC(C)=C(C#N)C(c2ccc3[nH]nc(OCCN4CCCCC4)c3c2)C1C#N
InChIKey: FZVDYIZFWTVBIT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Time-Resolved Fluorescence Assay: Homogeneous time-resolved fluorescence assay using c-Met receptor tyrosine kinase.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 402.5, ALogP 3.92, HBA 6, HBD 1, PSA 101.09, QED 0.82
Compound (SMILES): CC(C)OCCOc1n[nH]c2ccc(C3C(C#N)=C(C(F)F)N=C(C(F)F)C3C#N)cc12
InChIKey: XKLICQWRYRXPHA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Kinase Assay: Tyrosine kinase activity assay (NADH Read-Out) using c-Met receptor.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 449.41, ALogP 4.35, HBA 6, HBD 1, PSA 107.08, QED 0.48
Compound (SMILES): COCCN(C)c1n[nH]c2ccc(C3C(C#N)=C(C)N=C(C)C3C#N)cc12
InChIKey: RWBZQZPFIBQLJC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Kinase Assay: Tyrosine kinase activity assay (NADH Read-Out) using c-Met receptor.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.44, ALogP 3.14, HBA 6, HBD 1, PSA 101.09, QED 0.88
Compound (SMILES): C[C@@H]1COCCN1c1cc(C=S(C)(N)=O)nc(-c2ccnc3[nH]ccc23)n1
InChIKey: CMKRTJUGBQGFEE-ZJGDTTMNSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Enzyme Assay: ATR for use in the in vitro enzyme assay was obtained from HeLa nuclear extract (CIL Biotech, Mons, Belgium) by immunoprecipitation with rabbit polycolonal antiserum raised to amino acids 400-480 of ATR (Tibbetts R S et, al, 1999, GenesDev.13:152-157).
Measurement: IC50 = 34.03 nM (pChEMBL 7.46999979019165)
Descriptors: MW 386.48, ALogP 1.18, HBA 6, HBD 2, PSA 110.02, QED 0.65
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2([S@@](C)(=N)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1
InChIKey: OHUHVTCQTUDPIJ-MUWSIPGASA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 235.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 412.52, ALogP 2.91, HBA 7, HBD 2, PSA 107.85, QED 0.68
Compound (SMILES): CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2([S@](C)(=N)=O)CC2)n1
InChIKey: JESNSKPPMWEWAT-JKGBWWFKSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Enzyme Assay: ATR for use in the in vitro enzyme assay was obtained from HeLa nuclear extract (CIL Biotech, Mons, Belgium) by immunoprecipitation with rabbit polycolonal antiserum raised to amino acids 400-480 of ATR (Tibbetts R S et, al, 1999, GenesDev.13:152-157).
Measurement: IC50 = 5.607 nM (pChEMBL 8.25)
Descriptors: MW 441.56, ALogP 2.75, HBA 9, HBD 2, PSA 109.02, QED 0.63
Compound (SMILES): C=S(N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)n2)CC1
InChIKey: FLFXMTZQPODUAH-AIGSFVTNSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 75.77 nM (pChEMBL 7.119999885559082)
Descriptors: MW 411.53, ALogP 2.43, HBA 5, HBD 2, PSA 97.13, QED 0.64
Compound (SMILES): C=S(N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(N)nc4ccccc43)n2)CC1
InChIKey: CTCWKARBWYESMQ-SGSXECEGSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 2.578 nM (pChEMBL 8.59000015258789)
Descriptors: MW 427.53, ALogP 1.2, HBA 8, HBD 2, PSA 125.18, QED 0.6
Compound (SMILES): C=S(N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4c(F)cccc43)n2)CC1
InChIKey: VHCBZKQJALSACU-AOODYEMOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 159.3 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.55, ALogP 1.8, HBA 8, HBD 2, PSA 111.19, QED 0.56
Compound (SMILES): C=S(N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3cncc4[nH]ccc34)n2)CC1
InChIKey: QCLXSDKJICKOCU-RNHBAAACSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 13.76 nM (pChEMBL 7.860000133514404)
Descriptors: MW 412.52, ALogP 1.82, HBA 6, HBD 2, PSA 110.02, QED 0.63
Compound (SMILES): C=S(N)(=O)C(C)(C)c1cc(N2CCOC[C@H]2C)nc(-n2c(NC)nc3ccccc32)n1
InChIKey: CTVGYLGOJOMONM-AOKYCLIISA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 12.79 nM (pChEMBL 7.889999866485596)
Descriptors: MW 443.58, ALogP 1.91, HBA 8, HBD 2, PSA 111.19, QED 0.58
Compound (SMILES): C=S(N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4ccccc43)n2)CCOCC1
InChIKey: SVDGEUVTSFHQLU-LXAPUOBYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 53.61 nM (pChEMBL 7.269999980926514)
Descriptors: MW 485.61, ALogP 1.68, HBA 9, HBD 2, PSA 120.42, QED 0.52
Compound (SMILES): C=S(N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)n2)CCOCC1
InChIKey: RWNZXDHIWFJWGA-FCBBPLNGSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 51.12 nM (pChEMBL 7.289999961853027)
Descriptors: MW 455.58, ALogP 2.45, HBA 6, HBD 2, PSA 106.36, QED 0.59
Compound (SMILES): C=S(N)(=O)C(C)(C)c1cc(N2CCOC[C@H]2C)nc(-n2c(NC)nc3c(F)cccc32)n1
InChIKey: JVENGCUXLSHYMC-AOODYEMOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 62.55 nM (pChEMBL 7.199999809265137)
Descriptors: MW 461.57, ALogP 2.05, HBA 8, HBD 2, PSA 111.19, QED 0.56
Compound (SMILES): C=S(N)(=O)C(C)(C)c1cc(N2CCOC[C@H]2C)nc(-n2c(NC)nc3ccc(F)cc32)n1
InChIKey: JCKTXKJJRSYCSD-AOODYEMOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 33.13 nM (pChEMBL 7.480000019073486)
Descriptors: MW 461.57, ALogP 2.05, HBA 8, HBD 2, PSA 111.19, QED 0.56
Compound (SMILES): C=S(N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4ccc(F)cc43)n2)CC1
InChIKey: PNPPBECQNVSRCD-AOODYEMOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 28.99 nM (pChEMBL 7.539999961853027)
Descriptors: MW 459.55, ALogP 1.8, HBA 8, HBD 2, PSA 111.19, QED 0.56
Compound (SMILES): C=S(N)(=O)C(C)(C)c1cc(N2CCOC[C@H]2C)nc(-n2c(NC)nc3cc(F)ccc32)n1
InChIKey: ABHAYFVIZHXJNR-AOODYEMOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 16.18 nM (pChEMBL 7.789999961853027)
Descriptors: MW 461.57, ALogP 2.05, HBA 8, HBD 2, PSA 111.19, QED 0.56
Compound (SMILES): C=S(N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-n3c(NC)nc4cc(F)ccc43)n2)CC1
InChIKey: XTCHTCPRCZGDFP-AOODYEMOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damage. They must participate together and responses must be co-ordinated. Both pathways may be activated by ionising radiation, however only ATR is activated by UV. Since UV treatment is not practical for use in a high throught-put cell assay, the UV mimetic 4NQ0 (Sigma) was chosen to activate the ATR DNA damage response pathway.
Measurement: IC50 = 10.07 nM (pChEMBL 8)
Descriptors: MW 459.55, ALogP 1.8, HBA 8, HBD 2, PSA 111.19, QED 0.56
Compound (SMILES): CCSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(C)cc1
InChIKey: IXOXGCPBSATXGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Functional assay using 5-HT6 receptors.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 361.49, ALogP 3.6, HBA 6, HBD 0, PSA 64.33, QED 0.66
Compound (SMILES): CCSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(OC)cc1
InChIKey: GGRPYYKOTLPYOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Functional assay using 5-HT6 receptors.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 377.49, ALogP 3.3, HBA 7, HBD 0, PSA 73.56, QED 0.64
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)CCl
InChIKey: UAEUPVIEFJPTQF-CVEQWRFASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Native Receptor Binding Assay: Inhibition of the binding of 125I-CGRP to receptors and functional antagonism of CGRP receptors were determined using native receptor binding assay.
Measurement: Ki = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 551.04, ALogP 5.61, HBA 4, HBD 1, PSA 75.19, QED 0.39
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)CF
InChIKey: IYLMHVYAJOMXTL-CVEQWRFASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Native Receptor Binding Assay: Inhibition of the binding of 125I-CGRP to receptors and functional antagonism of CGRP receptors were determined using native receptor binding assay.
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 534.58, ALogP 5.34, HBA 4, HBD 1, PSA 75.19, QED 0.44
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1ccc2c(c1)C[C@@]1(C2)C(=O)NC(=O)N1C)C(=O)C(C)(C)C
InChIKey: VSGHIDXTENKDGR-AVTHMAOQSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Native Receptor Binding Assay: Inhibition of the binding of 125I-CGRP to receptors and functional antagonism of CGRP receptors were determined using native receptor binding assay.
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 495.57, ALogP 4.63, HBA 3, HBD 1, PSA 69.72, QED 0.62
Compound (SMILES): CCC(NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1)(C(=O)O)c1ccccc1
InChIKey: BQVANSPVKXLVDU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Calicum Fluorescence Assay: The assay is based on the detection of intracellular calcium changes detected by the selective, calcium-chelating dye, Fluo-4 (Molecular Probes).
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 507.51, ALogP 6.56, HBA 3, HBD 2, PSA 75.63, QED 0.28
Compound (SMILES): O=C(NC1(C(=O)O)CCOCC1)c1cc(F)c2ccccc2c1OCc1ccc(SC(F)(F)F)cc1
InChIKey: LZZCGOLLRHCWBK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Calicum Fluorescence Assay: The assay is based on the detection of intracellular calcium changes detected by the selective, calcium-chelating dye, Fluo-4 (Molecular Probes).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 523.5, ALogP 5.53, HBA 5, HBD 2, PSA 84.86, QED 0.31
Compound (SMILES): CC(=O)NCCC1=CCc2ccc3nc(C)oc3c21
InChIKey: VPQSZGPHOIJAFK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 256.31, ALogP 2.6, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CC(=O)NCCC1CCc2ccc3ncoc3c21
InChIKey: UIXNWQVVFDFZFS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 244.29, ALogP 2.38, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nc(C)oc3c21
InChIKey: CCRUCMHMQXUZAT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 258.32, ALogP 2.69, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CC(=O)NCC[C@@H]1CCc2ccc3nc(C)oc3c21
InChIKey: CCRUCMHMQXUZAT-LBPRGKRZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 258.32, ALogP 2.69, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CC(=O)NCC[C@H]1CCc2ccc3nc(C)oc3c21
InChIKey: CCRUCMHMQXUZAT-GFCCVEGCSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 258.32, ALogP 2.69, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CCC(=O)NCCC1CCc2ccc3nc(C)oc3c21
InChIKey: JROBZLKCLLSHNV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 272.35, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CCC(=O)NCC[C@@H]1CCc2ccc3nc(C)oc3c21
InChIKey: JROBZLKCLLSHNV-LBPRGKRZSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 272.35, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CCC(=O)NCC[C@H]1CCc2ccc3nc(C)oc3c21
InChIKey: JROBZLKCLLSHNV-GFCCVEGCSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 272.35, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nc(CCCCc4ccccc4)oc3c21
InChIKey: VVTHTJLGCNKYSI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 376.5, ALogP 4.95, HBA 3, HBD 1, PSA 55.13, QED 0.57
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nc(C)sc3c21
InChIKey: JDFVYDLICOGWLH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 274.39, ALogP 3.16, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CC(=O)NCC[C@@H]1CCc2ccc3nc(C)sc3c21
InChIKey: JDFVYDLICOGWLH-LBPRGKRZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 274.39, ALogP 3.16, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CC(=O)NCC[C@H]1CCc2ccc3nc(C)sc3c21
InChIKey: JDFVYDLICOGWLH-GFCCVEGCSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 274.39, ALogP 3.16, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CCc1nc2ccc3c(c2o1)C(CCNC(C)=O)CC3
InChIKey: FIPHYUVXAUQDEU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 272.35, ALogP 2.95, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nc(C4CC4)oc3c21
InChIKey: VHYLEDFZPNVEME-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 284.36, ALogP 3.26, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): COc1nc2ccc3c(c2o1)C(CCNC(C)=O)CC3
InChIKey: HYWXBNWGKSZHFA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 274.32, ALogP 2.39, HBA 4, HBD 1, PSA 64.36, QED 0.93
Compound (SMILES): Cc1nc2ccc3c(c2o1)C(CCNC(=O)C1CC1)CC3
InChIKey: KZMBNHYVYGPNHR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 284.36, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): Cc1nc2ccc3c(c2o1)C(CCNC(=O)C(F)(F)F)CC3
InChIKey: JWIMNHBXUJNYCZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding Assay: Binding assay using melatonin receptors 1 or 2.
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 312.29, ALogP 3.23, HBA 3, HBD 1, PSA 55.13, QED 0.95
Compound (SMILES): O=C1Oc2cc(O)cc(Cc3ccccc3)c2CC1c1ccc(Cl)cc1
InChIKey: QOQPQWWGESZFBH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding Assay: The binding affinity and selectivity of candidate molecules yielded from database screening were determined by a fluorescent polarization competitive binding assay using purified baculovirus-expressed human ER beta or ER alpha and a fluorescent estrogen ligand EL Red (PanVera Corp.).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 364.83, ALogP 4.88, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): CN(C(=O)c1ccc(OCC2CC2)cc1)[C@@H]1Cc2ccc(CN3CCC(C(C)(C)O)CC3)cc2C1
InChIKey: WSVOJMJIZYPEOS-HHHXNRCGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 476.66, ALogP 4.7, HBA 4, HBD 1, PSA 53.01, QED 0.6
Compound (SMILES): CN(C(=O)c1ccc(OCC2CC2)cc1)[C@@H]1Cc2ccc(CN3CCCCCC3)cc2C1
InChIKey: QEKLPWGZAZVHNF-AREMUKBSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 432.61, ALogP 5.09, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): CN(C(=O)c1ccc(OCC2CC2)cc1)[C@@H]1Cc2ccc(CNCC3CCOCC3)cc2C1
InChIKey: DGRIZXVPNKCOPY-AREMUKBSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 448.61, ALogP 4.23, HBA 4, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): CN(C(=O)c1ccc(OCC2CC2)cc1)[C@@H]1Cc2ccc(CNCC(C)(C)C)cc2C1
InChIKey: HTQPYYYXGSKTLL-XMMPIXPASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 420.6, ALogP 4.85, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): COCCCNCc1ccc2c(c1)C[C@H](N(C)C(=O)c1ccc(OCC3CC3)cc1)C2
InChIKey: MXRBTOBXWSETKX-XMMPIXPASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 422.57, ALogP 3.84, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): CN(C(=O)c1ccc(OCC2CC2)cc1)[C@@H]1Cc2ccc(CN3CCC3)cc2C1
InChIKey: JAGBHRSJYBEXGT-HSZRJFAPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 390.53, ALogP 3.92, HBA 3, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): CCN(C)Cc1ccc2c(c1)C[C@H](N(C)C(=O)c1ccc(OCC3CC3)cc1)C2
InChIKey: WRYQLFIJDRJXLF-HSZRJFAPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 392.54, ALogP 4.17, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CN(C(=O)c1ccc(OCC2CC2)cc1)[C@@H]1Cc2ccc(CNCC3(C)CC3)cc2C1
InChIKey: HFAQOKDYJOWLNG-XMMPIXPASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 418.58, ALogP 4.6, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CC[C@H](C)NCc1ccc2c(c1)C[C@H](N(C)C(=O)c1ccc(OCC3CC3)cc1)C2
InChIKey: JFKGNYCRHDTCNQ-MHECFPHRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.57, ALogP 4.6, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CN(C(=O)c1ccc(OCC2CC2)cc1)[C@@H]1Cc2ccc(CN3CC[C@H](O)C3)cc2C1
InChIKey: YBTWUGZZFNHPQZ-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 420.55, ALogP 3.28, HBA 4, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): CC1(C)CCN(Cc2ccc3c(c2)C[C@H](NC(=O)c2ccc(OC[C@@H]4CCCO4)cc2)C3)CC1
InChIKey: OBALYMYUANQMFR-VPUSJEBWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 462.63, ALogP 4.76, HBA 4, HBD 1, PSA 50.8, QED 0.64
Compound (SMILES): CC(C)(C)CNCc1ccc2c(c1)C[C@H](NC(=O)c1ccc(OC[C@@H]3CCCO3)cc1)C2
InChIKey: LLOLGEHUVFTRAD-NOZRDPDXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 436.6, ALogP 4.28, HBA 4, HBD 2, PSA 59.59, QED 0.65
Compound (SMILES): CN(C(=O)c1ccc(OC[C@@H]2CCCO2)cc1)[C@@H]1Cc2ccc(CNCC(C)(C)C)cc2C1
InChIKey: HWKAWRPUWYZHEF-RSXGOPAZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 450.62, ALogP 4.62, HBA 4, HBD 1, PSA 50.8, QED 0.64
Compound (SMILES): CN(C(=O)c1ccc(OC[C@@H]2CCCO2)cc1)[C@@H]1Cc2ccc(CN3CC4CCC3CC4)cc2C1
InChIKey: PLMRWHQTPXVKCH-LCDJUMEXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 474.65, ALogP 4.86, HBA 4, HBD 0, PSA 42.01, QED 0.57
Compound (SMILES): O=C(N[C@@H]1Cc2ccc(CN3CCCCCC3)cc2C1)c1ccc(OC[C@@H]2CCCO2)cn1
InChIKey: CJFLHNDFAXIGTP-NOZRDPDXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 449.6, ALogP 3.91, HBA 5, HBD 1, PSA 63.69, QED 0.69