lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CCCCNC(=O)c1cc(=O)c2c(O)cccc2o1)Cc1ccccc1OC
InChIKey: RIMOPCYBPYQLCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 424.5, ALogP 3.54, HBA 6, HBD 2, PSA 92.01, QED 0.48
Compound (SMILES): CCN(CCCCCCNC(=O)c1cc(=O)c2c(O)cccc2o1)Cc1ccccc1OC
InChIKey: RBUOOAWSOBJQFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 452.55, ALogP 4.32, HBA 6, HBD 2, PSA 92.01, QED 0.4
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ncnc3[nH]cnc23)c1
InChIKey: RKMQKDRABAAIJZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by europium based LANCE TR-FRET assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 299.29, ALogP 1.62, HBA 6, HBD 2, PSA 102.02, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2ncnc3[nH]cnc23)cc1OC
InChIKey: PLTVWQKGWYPRCW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by europium based LANCE TR-FRET assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 299.29, ALogP 1.62, HBA 6, HBD 2, PSA 102.02, QED 0.76
Compound (SMILES): COc1ccc(OC)c(C(=O)Nc2ncnc3[nH]cnc23)c1
InChIKey: UJRVYNUCJZGKNQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by europium based LANCE TR-FRET assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 299.29, ALogP 1.62, HBA 6, HBD 2, PSA 102.02, QED 0.76
Compound (SMILES): COc1cccc(C(=O)Nc2ncnc3[nH]cnc23)c1OC
InChIKey: FJRFNYBLJORIEN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by europium based LANCE TR-FRET assay
Measurement: IC50 = 78600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 299.29, ALogP 1.62, HBA 6, HBD 2, PSA 102.02, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2ncnc3[nH]cnc23)cc1
InChIKey: QSABPJKFCDBSJP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by europium based LANCE TR-FRET assay
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 269.26, ALogP 1.61, HBA 5, HBD 2, PSA 92.79, QED 0.75
Compound (SMILES): COc1cccc(C(=O)Nc2ncnc3[nH]cnc23)c1
InChIKey: FLNNOUCKVIKQQR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by europium based LANCE TR-FRET assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 269.26, ALogP 1.61, HBA 5, HBD 2, PSA 92.79, QED 0.75
Compound (SMILES): CSc1ccccc1C(=O)Nc1ncnc2[nH]cnc12
InChIKey: JZUIOQBMKZUZGT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by europium based LANCE TR-FRET assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 285.33, ALogP 2.33, HBA 5, HBD 2, PSA 83.56, QED 0.72
Compound (SMILES): CCCOc1ccccc1C(=O)Nc1ncnc2[nH]cnc12
InChIKey: XUYRYPPBIGXRMY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by europium based LANCE TR-FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.32, ALogP 2.39, HBA 5, HBD 2, PSA 92.79, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)Nc1ncnc2[nH]cnc12
InChIKey: CNDXLAFAEBTXJF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by europium based LANCE TR-FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.26, ALogP 1.61, HBA 5, HBD 2, PSA 92.79, QED 0.75
Compound (SMILES): CN(C)c1ccccc1C(=O)Nc1ncnc2[nH]cnc12
InChIKey: DDUHTZLNINIYNT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by europium based LANCE TR-FRET assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 282.31, ALogP 1.67, HBA 5, HBD 2, PSA 86.8, QED 0.76
Compound (SMILES): COc1cc(OC)c(C(=O)Nc2ncnc3[nH]cnc23)cc1OC
InChIKey: PTCXNQUAMPSQNB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by europium based LANCE TR-FRET assay
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 329.32, ALogP 1.63, HBA 7, HBD 2, PSA 111.25, QED 0.73
Compound (SMILES): CN(C)/C=N/N=C/c1cn(S(=O)(=O)c2ccccc2)c2cccc([N+](=O)[O-])c12
InChIKey: KOFGVSAYINHBLL-UFTLRZAHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 15 mins
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 399.43, ALogP 2.71, HBA 7, HBD 0, PSA 110.17, QED 0.27
Compound (SMILES): CN(C)/C=N/N=C/c1cn(S(=O)(=O)c2ccc(F)cc2)c2cccc([N+](=O)[O-])c12
InChIKey: UPLUTOURLJDMHI-YARIIHNNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 15 mins
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 417.42, ALogP 2.85, HBA 7, HBD 0, PSA 110.17, QED 0.27
Compound (SMILES): CN(C)/C=N/N=C/c1cn(S(=O)(=O)c2ccc(I)cc2)c2cccc([N+](=O)[O-])c12
InChIKey: COIOPUPPZJCDDB-YARIIHNNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 15 mins
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 525.33, ALogP 3.31, HBA 7, HBD 0, PSA 110.17, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(/C=N/N=C/N(C)C)c3c([N+](=O)[O-])cccc32)cc1
InChIKey: WDBVJENEMCPSQN-VZLKJUJQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 15 mins
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.46, ALogP 3.02, HBA 7, HBD 0, PSA 110.17, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(/C=N/N=C/N(C)C)c3c([N+](=O)[O-])cccc32)cc1
InChIKey: TXSMFFIDZSZTGL-VZLKJUJQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 15 mins
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 429.46, ALogP 2.72, HBA 8, HBD 0, PSA 119.4, QED 0.25
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)n2cc(/C=N/N=C/N(C)C)c3c([N+](=O)[O-])cccc32)c1
InChIKey: PZTYDECAEFZEHV-ZGRPYONQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 15 mins
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 459.48, ALogP 2.73, HBA 9, HBD 0, PSA 128.63, QED 0.22
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)n1cc(/C=N/N=C/N(C)C)c2c([N+](=O)[O-])cccc21
InChIKey: RRTOSIFESTZQCW-KZVLYIKRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 15 mins
Measurement: IC50 = 1593 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.9, ALogP 3.37, HBA 8, HBD 0, PSA 119.4, QED 0.23
Compound (SMILES): CN(C)/C=N/N=C/c1cn(S(=O)(=O)c2cccc3ccccc23)c2cccc([N+](=O)[O-])c12
InChIKey: MAHOFXYCPVJZAM-CLKIXKSOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 15 mins
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 449.49, ALogP 3.86, HBA 7, HBD 0, PSA 110.17, QED 0.19
Compound (SMILES): CN(C)/C=N/N=C/c1cn(S(=O)(=O)c2ccc3ccccc3c2)c2cccc([N+](=O)[O-])c12
InChIKey: QHTBVDSIELWDNS-CLKIXKSOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 15 mins
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 449.49, ALogP 3.86, HBA 7, HBD 0, PSA 110.17, QED 0.19
Compound (SMILES): CN1CCN(c2nc3ccc(NS(=O)(=O)c4cccc5ccccc45)cc3s2)CC1
InChIKey: GXJCMRGSFNAJDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced increase in Ca2+ level pretreated for 10 mins by cAMP accumulation assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 438.58, ALogP 4, HBA 6, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)NC(CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIKey: CXLWBDWOXGMOJR-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 374.39, ALogP 3.74, HBA 5, HBD 2, PSA 122.68, QED 0.59
Compound (SMILES): Cc1ccc(C(CC(=O)O)NC(=O)c2cc(C(C)(C)C)oc2C)cc1
InChIKey: XPRQEFPTFTXAHY-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 343.42, ALogP 4.14, HBA 3, HBD 2, PSA 79.54, QED 0.85
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)NC(CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIKey: KFZQDDRSBVXHPH-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 398.29, ALogP 5.14, HBA 3, HBD 2, PSA 79.54, QED 0.73
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)NC(CC(=O)O)c1cccc(F)c1
InChIKey: XCQYBSGOXSMAQW-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.39, ALogP 3.97, HBA 3, HBD 2, PSA 79.54, QED 0.86
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)NC(CC(=O)O)c1ccc(Cl)cc1
InChIKey: IYKAHCFNTYFAON-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 363.84, ALogP 4.48, HBA 3, HBD 2, PSA 79.54, QED 0.82
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)NC(CC(=O)O)c1ccc(C(C)C)cc1
InChIKey: FXCLQYZAEAKOQB-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 371.48, ALogP 4.95, HBA 3, HBD 2, PSA 79.54, QED 0.75
Compound (SMILES): Cc1cc(C(=O)NC(CC(=O)O)c2ccc(Cl)c(Cl)c2)c(C)o1
InChIKey: PAKYXZHVOCIMNW-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.21, ALogP 4.15, HBA 3, HBD 2, PSA 79.54, QED 0.84
Compound (SMILES): Cc1ccc(C(CC(=O)O)NC(=O)c2cc(C)oc2C)cc1
InChIKey: PUXSXDUFGWKOIY-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 301.34, ALogP 3.15, HBA 3, HBD 2, PSA 79.54, QED 0.89
Compound (SMILES): Cc1cc(C(=O)NC(CC(=O)O)c2ccc(Cl)cc2)c(C)o1
InChIKey: QMBBVWSDUBOAJA-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 321.76, ALogP 3.5, HBA 3, HBD 2, PSA 79.54, QED 0.88
Compound (SMILES): Cc1cc(C(=O)NC(CC(=O)O)c2ccc(C(C)C)cc2)c(C)o1
InChIKey: QHAACUUOYSPEHD-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.4, ALogP 3.97, HBA 3, HBD 2, PSA 79.54, QED 0.84
Compound (SMILES): Cc1cccc(C(CC(=O)O)NC(=O)c2cc(C)oc2C)c1
InChIKey: PRYMFKVJZPYCDG-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 301.34, ALogP 3.15, HBA 3, HBD 2, PSA 79.54, QED 0.89
Compound (SMILES): Cc1cc(C(=O)NC(CC(=O)O)c2ccccc2Br)c(C)o1
InChIKey: XBBWMQSINIVFNN-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 366.21, ALogP 3.6, HBA 3, HBD 2, PSA 79.54, QED 0.85
Compound (SMILES): CCCn1c(C(C)(C)C)cc(C(=O)NC(CC(=O)O)c2ccccc2Br)c1C
InChIKey: MSYNTHZKJVOLFH-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 449.39, ALogP 5.21, HBA 3, HBD 2, PSA 71.33, QED 0.61
Compound (SMILES): CCCn1c(C(C)(C)C)cc(C(=O)NC(CC(=O)O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: FOGURFTYQYAJDN-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 426.6, ALogP 5.75, HBA 3, HBD 2, PSA 71.33, QED 0.59
Compound (SMILES): CCCn1c(C(C)(C)C)cc(C(=O)NC(CC(=O)O)c2ccccc2[N+](=O)[O-])c1C
InChIKey: QKBGNKYRVAGQBM-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 415.49, ALogP 4.36, HBA 5, HBD 2, PSA 114.47, QED 0.49
Compound (SMILES): CCCn1c(C(C)(C)C)cc(C(=O)NC(CC(=O)O)c2ccc(OC)cc2)c1C
InChIKey: PQBPOBCLHYABRI-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 400.52, ALogP 4.46, HBA 4, HBD 2, PSA 80.56, QED 0.69
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIKey: BAIIMTYXDPYJJW-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 452.73, ALogP 5.09, HBA 4, HBD 2, PSA 84.22, QED 0.55
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(CC(=O)O)c1ccccc1Br
InChIKey: PIFQQJXMIZARQP-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 462.73, ALogP 4.54, HBA 4, HBD 2, PSA 84.22, QED 0.56
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(CC(=O)O)c1ccc(C(C)(C)C)cc1
InChIKey: MZIXNJVVDALVHH-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 439.94, ALogP 5.08, HBA 4, HBD 2, PSA 84.22, QED 0.56
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(CC(=O)O)c1cccc(Br)c1
InChIKey: JXOZYSYRONBTKN-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 462.73, ALogP 4.54, HBA 4, HBD 2, PSA 84.22, QED 0.56
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: DIKPQFGATRYVCD-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 329.4, ALogP 3.83, HBA 3, HBD 2, PSA 79.54, QED 0.87
Compound (SMILES): COc1ccc(OC(=O)N2[C@H](C(=O)O)CC[C@H]2c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
InChIKey: OWBQRSFTGMYFME-NSOVKSMOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 542.59, ALogP 6.07, HBA 7, HBD 1, PSA 111.33, QED 0.27
Compound (SMILES): CCOC(=O)N1C[C@H](C(=O)O)[C@H](c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIKey: DQNJVPGMPNTDHH-VXKWHMMOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 464.52, ALogP 4.53, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc([C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: NCJNMSWTPZOPDJ-UIOOFZCWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 512.56, ALogP 5.57, HBA 6, HBD 1, PSA 102.1, QED 0.33
Compound (SMILES): CCOC(=O)N1C[C@H](C(=O)O)[C@H](c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)C1
InChIKey: SMNNNMPJTRFTQR-VXKWHMMOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 464.52, ALogP 4.53, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc([C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: HDPGFIVFMYGKKG-UIOOFZCWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 512.56, ALogP 5.57, HBA 6, HBD 1, PSA 102.1, QED 0.33
Compound (SMILES): CCOC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)C1
InChIKey: SMNNNMPJTRFTQR-YADHBBJMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 464.52, ALogP 4.53, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc([C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: HDPGFIVFMYGKKG-FTJBHMTQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 512.56, ALogP 5.57, HBA 6, HBD 1, PSA 102.1, QED 0.33
Compound (SMILES): CCOC(=O)N1C[C@H](CC(=O)O)[C@H](c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIKey: ILEXZBDONRTJAW-GMAHTHKFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.55, ALogP 4.92, HBA 6, HBD 1, PSA 102.1, QED 0.47
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc([C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CC(=O)O)c1
InChIKey: VXSVTNCTNBQEQS-IGKIAQTJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 526.59, ALogP 5.96, HBA 6, HBD 1, PSA 102.1, QED 0.29
Compound (SMILES): CCOC(=O)N1C[C@H](CC(=O)O)[C@@H](c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIKey: ILEXZBDONRTJAW-JTHBVZDNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 478.55, ALogP 4.92, HBA 6, HBD 1, PSA 102.1, QED 0.47
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc([C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CC(=O)O)c1
InChIKey: VXSVTNCTNBQEQS-RPLLCQBOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 526.59, ALogP 5.96, HBA 6, HBD 1, PSA 102.1, QED 0.29
Compound (SMILES): CCOC(=O)N1C[C@H](CC(=O)O)[C@H](c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)C1
InChIKey: YUGCFEMZJVIQQA-GMAHTHKFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 4.92, HBA 6, HBD 1, PSA 102.1, QED 0.47
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc([C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CC(=O)O)cc1
InChIKey: DQWSMISBALFRPC-IGKIAQTJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 526.59, ALogP 5.96, HBA 6, HBD 1, PSA 102.1, QED 0.29
Compound (SMILES): CCOC(=O)N1C[C@@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](C(=O)O)C1
InChIKey: BTIWHXHFOSRWAP-GGAORHGYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 478.55, ALogP 4.6, HBA 6, HBD 1, PSA 102.1, QED 0.48
Compound (SMILES): CCOC(=O)N1C[C@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@H](C(=O)O)C1
InChIKey: BTIWHXHFOSRWAP-JTHBVZDNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 4.6, HBA 6, HBD 1, PSA 102.1, QED 0.48
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: OFSFPJPNBYCWAS-SQHAQQRYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 526.59, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(C(=O)Oc3ccccc3)C[C@H]2C(=O)O)c1
InChIKey: OFSFPJPNBYCWAS-RPLLCQBOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 526.59, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): CCOC(=O)N1C[C@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](C(=O)O)C1
InChIKey: BTIWHXHFOSRWAP-GMAHTHKFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 478.55, ALogP 4.6, HBA 6, HBD 1, PSA 102.1, QED 0.48
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: OFSFPJPNBYCWAS-IGKIAQTJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 526.59, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): CCOC(=O)N1C[C@@H](Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1
InChIKey: HOZBJZOTPAZMJT-GGAORHGYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 478.55, ALogP 4.6, HBA 6, HBD 1, PSA 102.1, QED 0.48
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: IAXWLNXPJOTFTP-SQHAQQRYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 526.59, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(c3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: WWXVNRULVDGHSD-SQHAQQRYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 482.58, ALogP 5.65, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(c3ccccc3)C[C@H]2C(=O)O)c1
InChIKey: WWXVNRULVDGHSD-RPLLCQBOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 482.58, ALogP 5.65, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C(=O)O)c1
InChIKey: CIUUZBXRQNCUIL-GGAORHGYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2C(=O)O)c1
InChIKey: CIUUZBXRQNCUIL-JTHBVZDNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3ncccn3)C[C@@H]2C(=O)O)cc1
InChIKey: MMLIZQDMIATIMF-VWNXMTODSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 484.56, ALogP 4.44, HBA 7, HBD 1, PSA 101.58, QED 0.37
Compound (SMILES): Cc1ccnc(N2C[C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@@H](C(=O)O)C2)n1
InChIKey: HUAMACBYFQRBSO-NOZRDPDXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 498.58, ALogP 4.75, HBA 7, HBD 1, PSA 101.58, QED 0.35
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2C(=O)O)cc1
InChIKey: ABIFPJDABNXEMK-JTHBVZDNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C(=O)O)cc1
InChIKey: ABIFPJDABNXEMK-GMAHTHKFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2C(=O)O)cc1
InChIKey: ABIFPJDABNXEMK-FYYLOGMGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nc4ccccc4o3)C[C@@H]2C(=O)O)cc1
InChIKey: YUQKIQAUEJSFKI-NOZRDPDXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 523.59, ALogP 5.79, HBA 7, HBD 1, PSA 101.83, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nc(C(F)(F)F)co3)C[C@@H]2C(=O)O)cc1
InChIKey: JMYUDUHXSWKCSZ-IRLDBZIGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 541.53, ALogP 5.66, HBA 7, HBD 1, PSA 101.83, QED 0.29
Compound (SMILES): CCOC(=O)N1C[C@@H](CCc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](C(=O)O)C1
InChIKey: ZCDDXVDJBPSVFN-VWNXMTODSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 492.57, ALogP 4.99, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: PWZFOKWHYLVOCW-NAKRPHOHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 540.62, ALogP 6.04, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: PWZFOKWHYLVOCW-LSYYVWMOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 540.62, ALogP 6.04, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): CCOC(=O)N1C[C@@H](CCc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1
InChIKey: WBGQHZPOWQGORY-VWNXMTODSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 492.57, ALogP 4.99, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: JHPSLFHGWGTITM-NAKRPHOHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 540.62, ALogP 6.04, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): CCOC(=O)N1C[C@H](CCc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1
InChIKey: WBGQHZPOWQGORY-UPVQGACJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 492.57, ALogP 4.99, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: JHPSLFHGWGTITM-LSYYVWMOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 540.62, ALogP 6.04, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): CCOC(=O)N1C[C@H](CC(=O)O)[C@@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIKey: KXWWUKKXHUIFHL-GOTSBHOMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 492.57, ALogP 4.99, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CC(=O)O)c1
InChIKey: LKCKSSPHQMXJFM-UIOOFZCWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 540.62, ALogP 6.04, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): CCOC(=O)N1C[C@@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](CC(=O)O)C1
InChIKey: KXWWUKKXHUIFHL-PKTZIBPZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 492.57, ALogP 4.99, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): CCN(CCn1ccc(-c2ccc(F)cn2)n1)C(=O)c1cc(C)ccc1-n1nccn1
InChIKey: FMDLORLPXIAIMQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 419.46, ALogP 3.14, HBA 7, HBD 0, PSA 81.73, QED 0.46
Compound (SMILES): CCN(CCn1cc(-c2ccc(F)cn2)cn1)C(=O)c1cc(C)ccc1-n1nccn1
InChIKey: HLZBQNMXGUNHJV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.46, ALogP 3.14, HBA 7, HBD 0, PSA 81.73, QED 0.46
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)NCCn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: NAHUIASVYYTMTJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.41, ALogP 2.4, HBA 7, HBD 1, PSA 90.52, QED 0.55
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N(C)CCn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: LGIAZXNPNCGNEZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 5.54 nM (pChEMBL 8.260000228881836)
Descriptors: MW 405.44, ALogP 2.75, HBA 7, HBD 0, PSA 81.73, QED 0.49
Compound (SMILES): CCN(CCn1ccc(-c2ccc(F)cn2)n1)C(=O)c1ccccc1-n1nccn1
InChIKey: WNLPXECFJHLAQT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 405.44, ALogP 2.83, HBA 7, HBD 0, PSA 81.73, QED 0.47
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CC3CCNCC3)c2n1.Cl
InChIKey: PANCBMFBNCXZAT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells assessed as induction of NFKappaB activity after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.4, ALogP 0.88, HBA 7, HBD 3, PSA 110.85, QED 0.68
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCC3CCNCC3)c2n1.Cl
InChIKey: IKNBSENDDSMXOG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Activation of human TLR7 expressed in HEK293 cells after 24 hrs by NFkappaB-mediated SEAP reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 334.42, ALogP 1.27, HBA 7, HBD 3, PSA 110.85, QED 0.66
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCNCC3)c2n1.Cl
InChIKey: GFWPFLOYKOBJQS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Activation of human TLR7 expressed in HEK293 cells after 24 hrs by NFkappaB-mediated SEAP reporter gene assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 348.45, ALogP 1.66, HBA 7, HBD 3, PSA 110.85, QED 0.63
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCNCC3)c2n1.Cl
InChIKey: NXCVEHKOPHSYTA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Activation of human TLR7 expressed in HEK293 cells after 24 hrs by NFkappaB-mediated SEAP reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 362.48, ALogP 2.05, HBA 7, HBD 3, PSA 110.85, QED 0.59
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCCC3CCNCC3)c2n1.Cl
InChIKey: JAXMUSKZAMULNG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells assessed as induction of NFKappaB activity after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 376.51, ALogP 2.44, HBA 7, HBD 3, PSA 110.85, QED 0.55
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCCCC3CCNCC3)c2n1.Cl
InChIKey: YEGDUUJUKPEFNL-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Activation of human TLR8 expressed in HEK293 cells after 24 hrs by NFkappaB-mediated SEAP reporter gene assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 390.53, ALogP 2.83, HBA 7, HBD 3, PSA 110.85, QED 0.51
Compound (SMILES): O=C(O)[C@H](O)[C@H]1CCCN1
InChIKey: SKBCRDTZCCZJRT-RFZPGFLSSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 145.16, ALogP -0.82, HBA 3, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): N[C@@H](C(=O)O)[C@H]1CCCN1.O=C(O)C(F)(F)F
InChIKey: FEIMKNJJGJMGLD-TYSVMGFPSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 144.17, ALogP -0.85, HBA 3, HBD 3, PSA 75.35, QED 0.47
Compound (SMILES): O=C(O)[C@H](O)[C@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: NEFBRBXFNRYSMK-NHCUHLMSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.45, ALogP 3.42, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): O=C(O)[C@@H](O)[C@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: NEFBRBXFNRYSMK-RTWAWAEBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 351.45, ALogP 3.42, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@@H](O)C(=O)O)c1sccc1C
InChIKey: NKHZOCUHILCFHA-IAGOWNOFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 391.56, ALogP 4.16, HBA 5, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@H](O)C(=O)O)c1sccc1C
InChIKey: NKHZOCUHILCFHA-SJORKVTESA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 391.56, ALogP 4.16, HBA 5, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@@H]2[C@@H](O)C(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: PONNCRQNJCYCMA-VSGBNLITSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 521.61, ALogP 3.93, HBA 7, HBD 2, PSA 97.69, QED 0.35