lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3csc(N)n3)s1)n2CCC(N)=O
InChIKey: MMBNQDYIJPDYEP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 545.65, ALogP 3.63, HBA 8, HBD 3, PSA 152.46, QED 0.29
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CCC(N)=O
InChIKey: PKFGOSVXYYLDNY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 513.58, ALogP 3.31, HBA 6, HBD 3, PSA 142.23, QED 0.31
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(N3CCNCC3)s1)n2CCC(N)=O
InChIKey: CABJCPPEBOXLNC-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 531.64, ALogP 2.33, HBA 7, HBD 3, PSA 128.82, QED 0.34
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(N3CCOCC3)s1)n2CCC(N)=O
InChIKey: OGGVVKWMWABYPJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 532.63, ALogP 2.76, HBA 7, HBD 2, PSA 126.02, QED 0.38
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccnc(C#N)c3)s1)n2CCC(N)=O
InChIKey: ZHVDERXJUYELSZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 549.62, ALogP 3.86, HBA 7, HBD 2, PSA 150.23, QED 0.32
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cncc(C#N)c3)s1)n2CCC(N)=O
InChIKey: PKTNBTZGPAUVEF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 549.62, ALogP 3.86, HBA 7, HBD 2, PSA 150.23, QED 0.32
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4cc(-c5ccco5)sc34)cc2Cl)c1
InChIKey: SSYMKGVXLKENJR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 451.91, ALogP 7.07, HBA 6, HBD 1, PSA 60.18, QED 0.3
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)o1
InChIKey: XYUIVHYWMAPVBZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 587.1, ALogP 6.2, HBA 9, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): CS(=O)(=O)CCNCc1cc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)co1
InChIKey: CREMXLIEDCOOOC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 587.1, ALogP 6.2, HBA 9, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4cc(-c5cccs5)sc34)cc2Cl)c1
InChIKey: FMSVVUDMNOXYTG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 467.98, ALogP 7.53, HBA 6, HBD 1, PSA 47.04, QED 0.28
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)[nH]1
InChIKey: ZOGNMJNQBLFBPT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 586.11, ALogP 5.94, HBA 8, HBD 3, PSA 109, QED 0.16
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4sc(-c5ccco5)cc34)cc2Cl)c1
InChIKey: ZXVPQQUYVOHTBO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 451.91, ALogP 7.07, HBA 6, HBD 1, PSA 60.18, QED 0.3
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4sc(-c5ccc(CNCc6ccccc6)o5)cc34)cc2Cl)c1
InChIKey: KAJJGLKWPUKTKG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 571.08, ALogP 8.36, HBA 7, HBD 2, PSA 72.21, QED 0.17
Compound (SMILES): CCNCc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)[nH]1
InChIKey: OORGVIGRGYYYEO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 508.02, ALogP 6.91, HBA 6, HBD 3, PSA 74.86, QED 0.2
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)[nH]1
InChIKey: YCHMPCBHRODLET-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 586.11, ALogP 5.94, HBA 8, HBD 3, PSA 109, QED 0.16
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4ccc(CN(C)C)cc4)cc23)ccc2[nH]ccc12
InChIKey: AGJAPEBQOOHERM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 437.57, ALogP 6.43, HBA 5, HBD 2, PSA 67.74, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(C=O)s1)n2CCC(N)=O
InChIKey: KARRXYMCFAILBZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 475.53, ALogP 2.74, HBA 6, HBD 2, PSA 130.62, QED 0.4
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(Br)cc1)n2CCC(N)=O
InChIKey: UGLKWJMRDXWSJB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 520.39, ALogP 3.63, HBA 4, HBD 2, PSA 113.55, QED 0.4
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccccc3)cc1)n2CCC(N)=O
InChIKey: OVAXMETXFSJZJR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 517.59, ALogP 4.53, HBA 4, HBD 2, PSA 113.55, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1cccc(-c3ccccc3)c1)n2CCC(N)=O
InChIKey: UCVYWHCLSDDWHR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 517.59, ALogP 4.53, HBA 4, HBD 2, PSA 113.55, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccsc1)n2CCC(N)=O
InChIKey: NEWALRCVHVFLBK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 447.52, ALogP 2.92, HBA 5, HBD 2, PSA 113.55, QED 0.47
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1cscn1)n2CCC(N)=O
InChIKey: OLLABBDDBLUFLY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 448.51, ALogP 2.32, HBA 6, HBD 2, PSA 126.44, QED 0.47
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1cncs1)n2CCC(N)=O
InChIKey: LIBMQZDDTQCBJD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.51, ALogP 2.32, HBA 6, HBD 2, PSA 126.44, QED 0.47
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ncco1)n2CCC(N)=O
InChIKey: HNWOEIDVVRODCP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 432.44, ALogP 1.85, HBA 6, HBD 2, PSA 139.58, QED 0.48
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(Cl)s1)n2CCC(N)=O
InChIKey: RWMHHWHCWTVGOV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 481.97, ALogP 3.58, HBA 5, HBD 2, PSA 113.55, QED 0.44
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(Br)s1)n2CCC(N)=O
InChIKey: UEAQQAPWVJTBSU-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 526.42, ALogP 3.69, HBA 5, HBD 2, PSA 113.55, QED 0.4
Compound (SMILES): CC(=O)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: UBOPXWHTIVENRV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 489.56, ALogP 3.13, HBA 6, HBD 2, PSA 130.62, QED 0.39
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(OCc3ccccc3)s1)n2CCC(N)=O
InChIKey: WPELVGOARBYVTB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 553.64, ALogP 4.5, HBA 6, HBD 2, PSA 122.78, QED 0.28
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccccc3)s1)n2CCC(N)=O
InChIKey: DWICUERZWRWRJK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 523.62, ALogP 4.59, HBA 5, HBD 2, PSA 113.55, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccccn3)s1)n2CCC(N)=O
InChIKey: JEGQJSKRWOBVEP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 524.61, ALogP 3.99, HBA 6, HBD 2, PSA 126.44, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cocn3)s1)n2CCC(N)=O
InChIKey: FKSIZOYGWLPYOT-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 514.57, ALogP 3.58, HBA 7, HBD 2, PSA 139.58, QED 0.34
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cnco3)s1)n2CCC(N)=O
InChIKey: RSJYLNUFSUIOQE-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 514.57, ALogP 3.58, HBA 7, HBD 2, PSA 139.58, QED 0.34
Compound (SMILES): Cc1ncc(-c2ccc(C(=O)/N=c3\[nH]c4cc(N(C)C(=O)c5ccccc5)ccc4n3CCC(N)=O)s2)o1
InChIKey: FUUMUCYFYLYLQL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 528.59, ALogP 3.89, HBA 7, HBD 2, PSA 139.58, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cnccn3)s1)n2CCC(N)=O
InChIKey: XVZYMHZUVJKMBG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 525.59, ALogP 3.38, HBA 7, HBD 2, PSA 139.33, QED 0.34
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(N3CCCC3)s1)n2CCC(N)=O
InChIKey: OWIJSXBEEDGYSD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 516.63, ALogP 3.52, HBA 6, HBD 2, PSA 116.79, QED 0.39
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(N3CCCCC3)s1)n2CCC(N)=O
InChIKey: KZNSDERJTMKOHV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 530.65, ALogP 3.91, HBA 6, HBD 2, PSA 116.79, QED 0.38
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccnc(F)c3)s1)n2CCC(N)=O
InChIKey: AFVDQRKAOQLYKF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 542.6, ALogP 4.13, HBA 6, HBD 2, PSA 126.44, QED 0.3
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccc(C#N)nc3)s1)n2CCC(N)=O
InChIKey: CKYQXIVHGUEYDB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 549.62, ALogP 3.86, HBA 7, HBD 2, PSA 150.23, QED 0.32
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccc(F)nc3)s1)n2CCC(N)=O
InChIKey: IWXOBLGVEGPHBJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 542.6, ALogP 4.13, HBA 6, HBD 2, PSA 126.44, QED 0.3
Compound (SMILES): CN(C)Cc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)o1
InChIKey: RRBYOZUVIOQSSM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 509.01, ALogP 7.13, HBA 7, HBD 1, PSA 63.42, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4s3)o2)CC1
InChIKey: MFBTVPWNHQVGPL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 564.09, ALogP 6.81, HBA 8, HBD 1, PSA 66.66, QED 0.22
Compound (SMILES): OCc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)o1
InChIKey: GYCAMAWPCOYTTF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 481.94, ALogP 6.56, HBA 7, HBD 2, PSA 80.41, QED 0.27
Compound (SMILES): N#CCNCc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)o1
InChIKey: NXSMOWZBERTEAU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 519.99, ALogP 6.68, HBA 8, HBD 2, PSA 96, QED 0.17
Compound (SMILES): CS(=O)(=O)CCNCc1cc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)cs1
InChIKey: RAKHTNLGXMUAQG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 603.17, ALogP 6.67, HBA 9, HBD 2, PSA 93.21, QED 0.16
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4cc(-c5ccc[nH]5)sc34)cc2Cl)c1
InChIKey: WVBOSBMDZYIKPK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 450.93, ALogP 6.8, HBA 5, HBD 2, PSA 62.83, QED 0.3
Compound (SMILES): CN(C)Cc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)[nH]1
InChIKey: ATEQNOXHLBHSBB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 508.02, ALogP 6.86, HBA 6, HBD 2, PSA 66.07, QED 0.24
Compound (SMILES): CCNCc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)[nH]1
InChIKey: ZKRKJAPDCNQMCJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 508.02, ALogP 6.91, HBA 6, HBD 3, PSA 74.86, QED 0.2
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)o1
InChIKey: VXPOFHMNNNIQLJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 587.1, ALogP 6.2, HBA 9, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4sc(-c5cccs5)cc34)cc2Cl)c1
InChIKey: PBIJKZCHYCDPPC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 467.98, ALogP 7.53, HBA 6, HBD 1, PSA 47.04, QED 0.28
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)s1
InChIKey: VKGQZQGDXLIZTP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 603.17, ALogP 6.67, HBA 9, HBD 2, PSA 93.21, QED 0.16
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)c(Br)c32)N1
InChIKey: ZITKTAJHKVYGTC-UTCJRWHESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 403.03, ALogP 0.83, HBA 4, HBD 4, PSA 112.37, QED 0.48
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4ccccc4c32)N1
InChIKey: SMPPSGXPGZSJCP-FLIBITNWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin)
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 295.3, ALogP 0.46, HBA 4, HBD 4, PSA 112.37, QED 0.53
Compound (SMILES): CC/C(=C\c1ccc(N(C)C)cc1)c1cc(O)cc(O)c1
InChIKey: KWFULVIDINHCKV-NTEUORMPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 283.37, ALogP 4.11, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC/C(=C\c1cc(O)cc(O)c1)c1cccc(F)c1
InChIKey: XMBKCBHNFMSAEA-WUXMJOGZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 258.29, ALogP 4.19, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): CC/C(=C\c1cc(O)cc(O)c1)c1ccc2ccccc2c1
InChIKey: FTUQENJZQBJPEU-OQLLNIDSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 290.36, ALogP 5.2, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): CC/C(=C\c1cc(O)cc(O)c1)c1ccc(N(C)C)cc1
InChIKey: PJIKJYBCMUJMFB-NTEUORMPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 283.37, ALogP 4.11, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1ccc(OC(=O)N(CCCCCc2coc(-c3ccc(C)cc3)n2)CC(=O)O)cc1
InChIKey: JTBSHNBPENRZHH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transactivation expressed in human HePG2 cells
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 452.51, ALogP 4.96, HBA 6, HBD 1, PSA 102.1, QED 0.41
Compound (SMILES): COc1ccc(OC(=O)N(CCCCCCc2nc(-c3ccc(C)cc3)oc2C)CC(=O)O)cc1
InChIKey: FVEHPNUUVUGNOQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transactivation expressed in human HePG2 cells
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 480.56, ALogP 5.66, HBA 6, HBD 1, PSA 102.1, QED 0.33
Compound (SMILES): COC(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
InChIKey: HBBGZXQWDINZIA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 377.4, ALogP 3.05, HBA 5, HBD 2, PSA 93.31, QED 0.68
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
InChIKey: WDXLEIFOYAQNAO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 433.51, ALogP 2.56, HBA 5, HBD 3, PSA 99.35, QED 0.53
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)c(OC)c1)CO2
InChIKey: YJWNASNCPVFANI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 379.42, ALogP 3.28, HBA 5, HBD 2, PSA 85.47, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OC)CO2
InChIKey: UDLJLNRWCLIJTM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 379.42, ALogP 3.28, HBA 5, HBD 2, PSA 85.47, QED 0.71
Compound (SMILES): CCCCc1c(O)c(C(=O)CC(C)C)c(O)c(C(=O)CC(C)C)c1O
InChIKey: NHXHOWQIBIUTJW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOK1 cells by fluorescence assay
Measurement: EC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 350.46, ALogP 4.6, HBA 5, HBD 3, PSA 94.83, QED 0.57
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCC(F)(F)CC2)c(C)c1
InChIKey: KMJGFTATOAQJQV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 523.58, ALogP 6.42, HBA 3, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cc3ccccc3cc2NC(=O)Nc2c(Cl)cc(Cl)cc2Cl)C(=O)O)CC1
InChIKey: PGXXUARYUOJTPS-NPGVVQFXSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 562.88, ALogP 7.45, HBA 3, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H]([C@H](NC(=O)c2cc3ccccc3cc2NC(=O)Nc2c(Cl)cc(Cl)cc2Cl)C(=O)O)CC1
InChIKey: LSCFRJCNVBODAO-WEVXLUSXSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 604.96, ALogP 8.48, HBA 3, HBD 4, PSA 107.53, QED 0.23
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)N1CCCCC1
InChIKey: XTLDZHVEQHHQBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 484.21, ALogP 6.24, HBA 4, HBD 0, PSA 51.02, QED 0.44
Compound (SMILES): N#Cc1ccccc1-c1ccc(C(=O)N(Cc2ccccc2)CC2CCCO2)cc1
InChIKey: UBAGSUZMCMXWLJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.49, ALogP 5.05, HBA 3, HBD 0, PSA 53.33, QED 0.59
Compound (SMILES): O=C(c1ccc(-c2ccccc2)nc1)N(Cc1ccccc1)CC1CCCO1
InChIKey: NFRCCCDXKVLNIS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.47, ALogP 4.57, HBA 3, HBD 0, PSA 42.43, QED 0.64
Compound (SMILES): COc1ccc(C)cc1-c1ccc(C(=O)N(Cc2ccccc2)CC2CCCO2)cc1
InChIKey: UPJLCXDCWKICBQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.53, ALogP 5.49, HBA 3, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): Cc1cc(F)ccc1-c1ccc(C(=O)N(CC2CC2)CC2CCCO2)cc1
InChIKey: UEQMWQDRMSYCRT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 367.46, ALogP 4.83, HBA 2, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2ncccc2C(F)(F)F)cc1)N(CC1CC1)CC1CCCO1
InChIKey: BEWWKHUWENFXDW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.43, ALogP 4.8, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(=O)O)s3)c2cc1OC
InChIKey: JAMDNXUAYUHJLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.45, ALogP 5.4, HBA 7, HBD 1, PSA 82.81, QED 0.38
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(CN)cc6)ccc45)nc23)CC1
InChIKey: SAKBODKHQMFEKY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.55, ALogP 3.98, HBA 5, HBD 3, PSA 89.86, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)cc1
InChIKey: KZHUDHDVXIZFPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.56, ALogP 4.48, HBA 5, HBD 3, PSA 92.94, QED 0.36
Compound (SMILES): O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O
InChIKey: ZZKNRXZVGOYGJT-VKHMYHEASA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity towards human membrane associated carbonic anhydrase IV
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 255.12, ALogP -1.79, HBA 4, HBD 5, PSA 161.23, QED 0.35
Compound (SMILES): CN(Cc1ccccn1)C(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: OFLBRKJKSKQKCC-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 by fluorescence assay
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.52, ALogP 3.47, HBA 7, HBD 2, PSA 121.45, QED 0.44
Compound (SMILES): O=C(COc1ccccc1)NC(c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O
InChIKey: LBWKSAOORAPGFH-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS4 by FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 463.88, ALogP 4.79, HBA 6, HBD 2, PSA 114.59, QED 0.3
Compound (SMILES): Cc1ccc(-c2nc(CCCCCO/N=C(/CCC(=O)O)c3ccccc3)c(C)o2)cc1
InChIKey: JCVHOVLJKALOTA-COOPMVRXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transactivation expressed in human HePG2 cells
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 434.54, ALogP 5.96, HBA 5, HBD 1, PSA 84.92, QED 0.22
Compound (SMILES): Cc1ccc(-c2nc(CCCCCCO/N=C(/CCC(=O)O)c3ccccc3)c(C)o2)cc1
InChIKey: HZYBYFSJVXEDOK-GNVQSUKOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transactivation expressed in human HePG2 cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.56, ALogP 6.35, HBA 5, HBD 1, PSA 84.92, QED 0.19
Compound (SMILES): Cc1ccc(-c2nc(COc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)cc1
InChIKey: WUKYFNNLDRLESQ-KJDSRRNHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in human HepG2 cells assessed as induction of receptor transactivation by reporter gene assay relative to control
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.49, ALogP 4.54, HBA 6, HBD 1, PSA 91.02, QED 0.58
Compound (SMILES): COc1cc(NC(=O)C2COc3ccccc3C2)ccc1-c1cn[nH]c1
InChIKey: ALCYEYMJMMRBQL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 349.39, ALogP 3.28, HBA 4, HBD 2, PSA 76.24, QED 0.76
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2C1
InChIKey: QLZFYUKSSDMEHA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 349.39, ALogP 3.28, HBA 4, HBD 2, PSA 76.24, QED 0.76
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1F)C1COc2ccccc2C1
InChIKey: HVJWOVNRCTWQQV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.35, ALogP 3.41, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): O=C(Nc1cc(F)c(-c2cn[nH]c2)c(F)c1)C1COc2ccccc2C1
InChIKey: VYWFLGVPKXPOKG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 355.34, ALogP 3.54, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): COc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)C1COc2ccccc2C1
InChIKey: KFWHAIAFFYRAAT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.38, ALogP 3.41, HBA 4, HBD 2, PSA 76.24, QED 0.74
Compound (SMILES): Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)n[nH]c1=O
InChIKey: KIZKDBLDDHZHRV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by scintillation counting assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.79, ALogP 4, HBA 5, HBD 1, PSA 102.56, QED 0.72
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCOCC2)c(C)c1
InChIKey: FILJYSXRNCVZKZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 = 4873 nM (pChEMBL 5.309999942779541)
Descriptors: MW 489.57, ALogP 5.02, HBA 4, HBD 4, PSA 116.76, QED 0.39
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCC(=O)CC2)c(C)c1
InChIKey: LDMYDNLCENLSDU-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.58, ALogP 5.35, HBA 4, HBD 4, PSA 124.6, QED 0.36
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@H]2CCCC(=O)C2)c(C)c1
InChIKey: MOUYIWPAGWNTNV-LVXARBLLSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.58, ALogP 5.35, HBA 4, HBD 4, PSA 124.6, QED 0.36
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1
InChIKey: RTOCYQSEVYHQOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 506.22, ALogP 6.54, HBA 4, HBD 1, PSA 59.81, QED 0.32
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1
InChIKey: VDWFFVHQYPMHCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 216.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 471.78, ALogP 5.89, HBA 4, HBD 1, PSA 59.81, QED 0.38
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NC1CCCCC1
InChIKey: PNCMLEMYFUUUDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 203.6 nM (pChEMBL 6.690000057220459)
Descriptors: MW 498.24, ALogP 6.67, HBA 4, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1F
InChIKey: HWSYITIGXJIHQZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 524.21, ALogP 6.68, HBA 4, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): O=C(c1ccc(-c2ccccc2C(F)(F)F)nc1)N(CC1CC1)CC1CCCO1
InChIKey: RJIKYRXZEMHRSZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.43, ALogP 4.8, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): COc1ccc(C)cc1-c1ccc(C(=O)N(CC2CC2)CC2CCCO2)cc1
InChIKey: RGOSEYIJURSATN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 4.7, HBA 3, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CCCCS(=O)(=O)N(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C(=O)O)cn1
InChIKey: CIDVOOAPBDZJDX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Antagonist activity at RXRbeta expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.6, ALogP 5.4, HBA 4, HBD 1, PSA 87.57, QED 0.62
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(N(c3ccc(C(=O)O)cn3)S(=O)(=O)c3ccccc3)ccc21
InChIKey: MZFSVQPALHYXNW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Antagonist activity at RXRbeta expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.59, ALogP 5.66, HBA 4, HBD 1, PSA 87.57, QED 0.53
Compound (SMILES): C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O
InChIKey: VCWLZDVWHQVAJU-NEPJUHHUSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human recombinant FASN thioesterase domain
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 254.33, ALogP 2.92, HBA 3, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): COc1cc(N)ccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1
InChIKey: XONAFDRMWJEXGF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.55, ALogP 4.12, HBA 6, HBD 3, PSA 99.09, QED 0.35
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(C(=O)O)cc6)ccc45)nc23)CC1
InChIKey: XFHXEJDPACITOO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.52, ALogP 4.22, HBA 5, HBD 3, PSA 101.14, QED 0.38
Compound (SMILES): CC(=O)c1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)cc1
InChIKey: RYPZLFZFYMAFNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.55, ALogP 4.73, HBA 5, HBD 2, PSA 80.91, QED 0.39
Compound (SMILES): CNC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: OIXMXOATOMTGIL-GFCCVEGCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.41, ALogP 2.16, HBA 6, HBD 3, PSA 117.35, QED 0.49
Compound (SMILES): CCCNC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: IALSBWBRIDYNGC-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 by fluorescence assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 366.46, ALogP 2.94, HBA 6, HBD 3, PSA 117.35, QED 0.43
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1)OCCc1ccccc1
InChIKey: WIKOXWOZNIRBTH-VOTSOKGWSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 5 mins by chromatographic analysis
Measurement: IC50 = 124.87 nM (pChEMBL 6.900000095367432)
Descriptors: MW 329.31, ALogP 2.81, HBA 6, HBD 2, PSA 109.9, QED 0.28
Compound (SMILES): O=C(COc1ccccc1)NC(c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O
InChIKey: WWYHGNBGETZJPI-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS4 by FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 453.33, ALogP 5.53, HBA 4, HBD 2, PSA 71.45, QED 0.4
Compound (SMILES): COc1cc(NC(=O)C2COc3ccccc3C2)c(F)cc1-c1cn[nH]c1
InChIKey: CUMAJJLNPKZLIN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.38, ALogP 3.41, HBA 4, HBD 2, PSA 76.24, QED 0.74
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2C1
InChIKey: DNAXPHDUUNPFLH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.49, ALogP 3.21, HBA 5, HBD 2, PSA 79.48, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
InChIKey: FESVVZJQPFPEKJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 349.39, ALogP 3.28, HBA 4, HBD 2, PSA 76.24, QED 0.76
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCC3(CC2)OCCO3)c(C)c1
InChIKey: PXLOSBDARKDVEX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 = 2053 nM (pChEMBL 5.690000057220459)
Descriptors: MW 545.64, ALogP 5.53, HBA 5, HBD 4, PSA 125.99, QED 0.32
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@](C)(C(=O)O)C2CCCCC2)c(C)c1
InChIKey: ZYHGLTOSKWXGQM-PMERELPUSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 501.63, ALogP 6.56, HBA 3, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1F
InChIKey: GXBHQIVODVYSBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 256.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 489.77, ALogP 6.03, HBA 4, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccc(F)cc1
InChIKey: MDVQABZPIQBGMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 524.21, ALogP 6.68, HBA 4, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccc(F)cc1
InChIKey: XDPPUMRTRIEFJR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 235.2 nM (pChEMBL 6.630000114440918)
Descriptors: MW 489.77, ALogP 6.03, HBA 4, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1cccc(F)c1
InChIKey: UNEWEJDSFZFHCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 524.21, ALogP 6.68, HBA 4, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc(C(=O)O)cn2)cc1
InChIKey: FKFLVZYWXOJIMQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Antagonist activity at RXRgamma expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 478.61, ALogP 5.96, HBA 4, HBD 1, PSA 87.57, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc(C(=O)O)cn2)cc1
InChIKey: GLIAUYWGMWDHTB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Antagonist activity at RXRbeta expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 494.61, ALogP 5.66, HBA 5, HBD 1, PSA 96.8, QED 0.47
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(N(c3ccc(C(=O)O)cn3)S(=O)(=O)c3ccc(Cl)cc3)ccc21
InChIKey: HNWJYTHSCUOIGR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 499.03, ALogP 6.31, HBA 4, HBD 1, PSA 87.57, QED 0.45
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(N(c3ccc(C(=O)O)cn3)S(=O)(=O)c3ccc(C(F)(F)F)cc3)ccc21
InChIKey: SPPHMCFCJZXICI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Antagonist activity at RXRgamma expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 532.58, ALogP 6.67, HBA 4, HBD 1, PSA 87.57, QED 0.4
Compound (SMILES): CN1CCC[C@H]1[C@@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-BQBZGAKWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha-7 nAchR in rat brain cortex membrane
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CN1CCC[C@@H]1[C@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-RNFRBKRXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha-7 nAchR in rat brain cortex membrane
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C=CC1=CCN3CC2
InChIKey: WXVSPYOOFCCEII-KXBFYZLASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from alpha4/beta2 nAChR (unknown origin)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 313.4, ALogP 2.67, HBA 4, HBD 0, PSA 30.93, QED 0.86
Compound (SMILES): CCOc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: INBUOVBAKJOFAC-ZWNOBZJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 233.32, ALogP 1.28, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): c1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: FDOUKQXLQIXJFX-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.05888 nM (pChEMBL 10.229999542236328)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: YHOMDZMYCWJHFA-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73