lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C2SC(c3ccc(Cl)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1OC
InChIKey: LORGBPUOJISMFM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at human LXRalpha by Gal4 transactivation assay
Measurement: EC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 492.91, ALogP 6.02, HBA 5, HBD 0, PSA 51.13, QED 0.44
Compound (SMILES): COc1cccc([C@H]2SC(c3ccc(Cl)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1OC
InChIKey: LORGBPUOJISMFM-HSZRJFAPSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at human LXRalpha by Gal4 transactivation assay
Measurement: EC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 492.91, ALogP 6.02, HBA 5, HBD 0, PSA 51.13, QED 0.44
Compound (SMILES): COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1OC
InChIKey: QFPFADQBVCQGIH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL-linked human LXRalpha expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 476.45, ALogP 5.51, HBA 5, HBD 0, PSA 51.13, QED 0.46
Compound (SMILES): COc1cccc(C2SC(c3ccc(C)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1OC
InChIKey: JBJCOXFQDYYDCT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL-linked human LXRalpha expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 472.49, ALogP 5.68, HBA 5, HBD 0, PSA 51.13, QED 0.48
Compound (SMILES): COc1cccc(C2SC(c3ccc(Cl)c(Cl)c3)=NN2C(=O)c2c(F)cc(F)cc2F)c1OC
InChIKey: ISPXLKSACDLINS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.35, ALogP 6.68, HBA 5, HBD 0, PSA 51.13, QED 0.37
Compound (SMILES): COc1ccccc1C1SC(c2ccc(Cl)cc2)=NN1C(=O)c1c(F)cc(F)cc1F
InChIKey: OAGHMLOTIYBLDR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL-linked human LXRalpha expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 462.88, ALogP 6.02, HBA 4, HBD 0, PSA 41.9, QED 0.48
Compound (SMILES): COc1cccc(C2SC(c3ccc(Cl)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1
InChIKey: IJPQKGYDDLFFKO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 462.88, ALogP 6.02, HBA 4, HBD 0, PSA 41.9, QED 0.48
Compound (SMILES): COc1cc(F)ccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F
InChIKey: SANUVDQUZBJEFO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL-linked human LXRalpha expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 464.42, ALogP 5.64, HBA 4, HBD 0, PSA 41.9, QED 0.47
Compound (SMILES): O=C(c1c(F)cc(F)cc1F)N1N=C(c2ccc(Cl)cc2)SC1c1ccccc1OC(F)(F)F
InChIKey: ODTFPULHXAAGNG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 516.85, ALogP 6.91, HBA 4, HBD 0, PSA 41.9, QED 0.35
Compound (SMILES): O=C(c1c(F)cc(F)cc1F)N1N=C(c2ccc(F)cc2)SC1c1ccccc1OC(F)F
InChIKey: NEYYMHOBVMYCFZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL-linked human LXRalpha expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 482.41, ALogP 6.09, HBA 4, HBD 0, PSA 41.9, QED 0.41
Compound (SMILES): O=C(c1c(F)cc(F)cc1F)N1N=C(c2ccc(Cl)cc2)SC1c1cccc2c1OC(F)(F)O2
InChIKey: IUOGEZKRWWZZDU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL-linked human LXRalpha expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 512.84, ALogP 6.33, HBA 5, HBD 0, PSA 51.13, QED 0.38
Compound (SMILES): COc1ccccc1C1(C)SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F
InChIKey: QXTOGDQRXCPBNC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.45, ALogP 5.68, HBA 4, HBD 0, PSA 41.9, QED 0.47
Compound (SMILES): COc1cccc(C2SC(c3ccc(Cl)cc3)=NN2C(=O)c2ccccc2F)c1OC
InChIKey: SSHNBLVLMIFHDU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 456.93, ALogP 5.75, HBA 5, HBD 0, PSA 51.13, QED 0.49
Compound (SMILES): COc1cccc(C2SC(c3ccc(Cl)cc3)=NN2C(=O)c2ccc(F)cc2F)c1OC
InChIKey: KGAJHUFABOMAGA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL-linked human LXRalpha expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 474.92, ALogP 5.89, HBA 5, HBD 0, PSA 51.13, QED 0.46
Compound (SMILES): COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2c(F)ccc(F)c2F)c1OC
InChIKey: GWQVYTYBBVOPAI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 476.45, ALogP 5.51, HBA 5, HBD 0, PSA 51.13, QED 0.36
Compound (SMILES): COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2cc(F)c(F)cc2F)c1OC
InChIKey: ROLKOYRAZLSJBT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 476.45, ALogP 5.51, HBA 5, HBD 0, PSA 51.13, QED 0.36
Compound (SMILES): COc1cccc(C2SC(c3ccc(F)c(F)c3)=NN2C(=O)c2cccc(F)c2)c1OC
InChIKey: ZMVRODFTWKZWCS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL-linked human LXRalpha expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 458.46, ALogP 5.37, HBA 5, HBD 0, PSA 51.13, QED 0.52
Compound (SMILES): COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2cc(F)cc(F)c2)c1OC
InChIKey: VZTOPZAXDXYSBN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL-linked human LXRalpha expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 458.46, ALogP 5.37, HBA 5, HBD 0, PSA 51.13, QED 0.52
Compound (SMILES): COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2cccc(Cl)c2)c1OC
InChIKey: KDDWANWSZBFGNC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 456.93, ALogP 5.75, HBA 5, HBD 0, PSA 51.13, QED 0.49
Compound (SMILES): COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2cc(F)ccc2C)c1OC
InChIKey: VKBIQBUYQXDRMY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL-linked human LXRalpha expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 454.5, ALogP 5.54, HBA 5, HBD 0, PSA 51.13, QED 0.51
Compound (SMILES): COc1cc(F)c(C(=O)N2N=C(c3ccc(F)cc3)SC2c2cccc(OC)c2OC)c(F)c1
InChIKey: SPEZOWKRIVQCNP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL-linked human LXRalpha expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 488.49, ALogP 5.38, HBA 6, HBD 0, PSA 60.36, QED 0.47
Compound (SMILES): COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2c(F)cc(Br)cc2F)c1OC
InChIKey: MOOQLWMHXDNZEH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL-linked human LXRalpha expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 537.36, ALogP 6.13, HBA 5, HBD 0, PSA 51.13, QED 0.39
Compound (SMILES): COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2cc(F)c(F)c(OC)c2F)c1OC
InChIKey: HBEVEKLDXZVCSW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL-linked human LXRalpha expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 506.48, ALogP 5.52, HBA 6, HBD 0, PSA 60.36, QED 0.33
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: XXOSNTFGLAKMFZ-GHXNOFRVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 331.37, ALogP 3.13, HBA 5, HBD 2, PSA 79.54, QED 0.66
Compound (SMILES): O=c1[nH]c(=O)c2c1c1[nH]c3ccccc3c1c1c(=O)[nH]c(=O)c21
InChIKey: IZHSJTMCSHXFHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in Sf9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 305.25, ALogP 0.6, HBA 4, HBD 3, PSA 115.65, QED 0.39
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC1CO1
InChIKey: ACYNJBAUKQMZDF-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.54, ALogP 6.07, HBA 3, HBD 0, PSA 38.83, QED 0.14
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC1COC(C)(C)O1
InChIKey: ZWEJNTPCOYFONY-GKFVBPDJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 418.62, ALogP 6.83, HBA 4, HBD 0, PSA 44.76, QED 0.16
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC1CCCCO1
InChIKey: ZQIZHDKTSINYDM-DOFZRALJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 402.62, ALogP 7.24, HBA 3, HBD 0, PSA 35.53, QED 0.15
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC1CCOCC1
InChIKey: HVIDCXPJHBULQW-DOFZRALJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 388.59, ALogP 6.85, HBA 3, HBD 0, PSA 35.53, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCC1OCC(C)(C)CO1
InChIKey: LUOSPTFXHTWCME-GKFVBPDJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 446.67, ALogP 7.46, HBA 4, HBD 0, PSA 44.76, QED 0.13
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1ccc2c(c1)OCO2
InChIKey: BFQQYXZIMKNZNI-DOFZRALJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 438.61, ALogP 7.6, HBA 4, HBD 0, PSA 44.76, QED 0.15
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC1CO1
InChIKey: SGFJJNBUMXQSMU-PDBXOOCHSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 334.5, ALogP 5.52, HBA 3, HBD 0, PSA 38.83, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1CO1
InChIKey: LOGTZDQTPQYKEN-HZJYTTRNSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 336.52, ALogP 5.74, HBA 3, HBD 0, PSA 38.83, QED 0.16
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC1CO1
InChIKey: VWYIWOYBERNXLX-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 338.53, ALogP 5.97, HBA 3, HBD 0, PSA 38.83, QED 0.14
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)OCC1CO1
InChIKey: FWEHVPCBXKCYHE-FPLPWBNLSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 310.48, ALogP 5.19, HBA 3, HBD 0, PSA 38.83, QED 0.18
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC1CCCCO1
InChIKey: DJZYWZIMMYMFKD-PDBXOOCHSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 376.58, ALogP 6.69, HBA 3, HBD 0, PSA 35.53, QED 0.18
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1CCCCO1
InChIKey: HZIILTWVXRITKV-HZJYTTRNSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 378.6, ALogP 6.91, HBA 3, HBD 0, PSA 35.53, QED 0.17
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC1CCCCO1
InChIKey: ZRNUDJYAQAYRLU-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 380.61, ALogP 7.14, HBA 3, HBD 0, PSA 35.53, QED 0.15
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)OCC1CCCCO1
InChIKey: WHRUUJVCEWDFEY-FPLPWBNLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.56, ALogP 6.36, HBA 3, HBD 0, PSA 35.53, QED 0.2
Compound (SMILES): O=C(OCC1CO1)c1cccc(-c2ccccc2)c1
InChIKey: BVUFNOARRNTOJI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 254.29, ALogP 2.91, HBA 3, HBD 0, PSA 38.83, QED 0.62
Compound (SMILES): O=C(OCC1CO1)c1ccc(-c2ccccc2)cc1
InChIKey: JSJCFMFAOUKBIP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 254.29, ALogP 2.91, HBA 3, HBD 0, PSA 38.83, QED 0.62
Compound (SMILES): O=C(OCC1CCCCO1)c1ccccc1-c1ccccc1
InChIKey: NXUAUSJREOLDKA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 296.37, ALogP 4.08, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): O=C(OCC1CCCCO1)c1cccc(-c2ccccc2)c1
InChIKey: SORQFDYFCUHRFU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 296.37, ALogP 4.08, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): O=C1CCc2c1c1c(c3c2[nH]c2ccccc23)C(=O)NC1=O
InChIKey: QZATXSOYNSMLJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in Sf9 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 290.28, ALogP 2.33, HBA 3, HBD 2, PSA 79.03, QED 0.62
Compound (SMILES): O=C(OCC1CCCCO1)c1ccc(-c2ccccc2)cc1
InChIKey: BERILCHDIJGQJW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum membrane fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 296.37, ALogP 4.08, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): O=C(OCC1CCCCO1)c1ccccc1
InChIKey: QEXRPTJIVSKKTN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 220.27, ALogP 2.41, HBA 3, HBD 0, PSA 35.53, QED 0.73
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC1COC(C)(C)O1
InChIKey: CZMHRLSQLJOUTI-GKFVBPDJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 417.63, ALogP 6.4, HBA 3, HBD 1, PSA 47.56, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H]1CO1
InChIKey: ACYNJBAUKQMZDF-NZRYSPDRSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.54, ALogP 6.07, HBA 3, HBD 0, PSA 38.83, QED 0.14
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H]1CO1
InChIKey: ACYNJBAUKQMZDF-HUDVFFLJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.54, ALogP 6.07, HBA 3, HBD 0, PSA 38.83, QED 0.14
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H]1COC(C)(C)O1
InChIKey: ZWEJNTPCOYFONY-FBDUAZINSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 418.62, ALogP 6.83, HBA 4, HBD 0, PSA 44.76, QED 0.16
Compound (SMILES): O=C1NC(=O)c2c1c1c(O)cccc1c1[nH]c3ccccc3c21
InChIKey: LZLABXPSAGHOTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in Sf9 cells
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 302.29, ALogP 3.06, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H]1COC(C)(C)O1
InChIKey: ZWEJNTPCOYFONY-LRGPLKKISA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 418.62, ALogP 6.83, HBA 4, HBD 0, PSA 44.76, QED 0.16
Compound (SMILES): O=c1ccc(=O)c2c1c1[nH]c3ccccc3c1c1c(=O)[nH]c(=O)c21
InChIKey: ARFVIJRLJQKBFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in Sf9 cells
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 316.27, ALogP 1.27, HBA 4, HBD 2, PSA 99.86, QED 0.45
Compound (SMILES): Cc1ccc2[nH]c3c4c(=O)ccc(=O)c4c4c(=O)[nH]c(=O)c4c3c2c1
InChIKey: WIBCFAKLNZBYFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in Sf9 cells
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 330.3, ALogP 1.58, HBA 4, HBD 2, PSA 99.86, QED 0.45
Compound (SMILES): O=c1ccc(=O)c2c1c1[nH]c3ccc(O)cc3c1c1c(=O)[nH]c(=O)c21
InChIKey: DCKZKNXQWSTPNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in Sf9 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 332.27, ALogP 0.98, HBA 5, HBD 3, PSA 120.09, QED 0.39
Compound (SMILES): O=C1NC(=O)c2c1c1c(O)ccc(O)c1c1[nH]c3ccccc3c21
InChIKey: VYVSDAQCZSWUJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in Sf9 cells
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 318.29, ALogP 2.77, HBA 4, HBD 4, PSA 102.42, QED 0.3
Compound (SMILES): Cc1ccc2[nH]c3c4c(O)ccc(O)c4c4c(c3c2c1)C(=O)NC4=O
InChIKey: HOPYDUXLMLUQOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in Sf9 cells
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 332.32, ALogP 3.08, HBA 4, HBD 4, PSA 102.42, QED 0.29
Compound (SMILES): O=C1NC(=O)c2c1c1c(O)ccc(O)c1c1[nH]c3ccc(O)cc3c21
InChIKey: PXQCMDZPBGJDLW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in Sf9 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 334.29, ALogP 2.47, HBA 5, HBD 5, PSA 122.65, QED 0.25
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(O)c2c3c(c4c5ccccc5[nH]c4c12)C(=O)NC3=O
InChIKey: RYZYOOQUGNUDPU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in Sf9 cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 402.41, ALogP 4.02, HBA 5, HBD 3, PSA 108.49, QED 0.25
Compound (SMILES): O=C1NC(=O)c2c1c1c(O)ccc(OS(=O)(=O)O)c1c1[nH]c3ccccc3c21
InChIKey: NIUGXMBTDKRJEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in Sf9 cells
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 398.35, ALogP 2.25, HBA 6, HBD 4, PSA 145.79, QED 0.3
Compound (SMILES): Cc1ccc2[nH]c3c4c(OS(=O)(=O)O)ccc(O)c4c4c(c3c2c1)C(=O)NC4=O
InChIKey: SUICSWFGCPYXSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1 expressed in Sf9 cells
Measurement: IC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.38, ALogP 2.55, HBA 6, HBD 4, PSA 145.79, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@@H]1CCCO1
InChIKey: QQFFLHVQHLWKTA-UGLSNKNVSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 387.61, ALogP 6.43, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@H]1CCCO1
InChIKey: QQFFLHVQHLWKTA-XSQXPFHXSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.61, ALogP 6.43, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): O=c1[nH]c2ccccc2c2cn(-c3ccccc3)nc12
InChIKey: ISMLHIIGSRUCOQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 261.28, ALogP 2.87, HBA 3, HBD 1, PSA 50.68, QED 0.57
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(=O)[nH]c2ccccc23)c1
InChIKey: KHYUWCCULSYNJP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 275.31, ALogP 3.18, HBA 3, HBD 1, PSA 50.68, QED 0.58
Compound (SMILES): Cc1ccc(-n2cc3c(n2)c(=O)[nH]c2ccccc23)cc1
InChIKey: KTONIIHJBREXRC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 275.31, ALogP 3.18, HBA 3, HBD 1, PSA 50.68, QED 0.58
Compound (SMILES): COc1ccc(-n2cc3c(n2)c(=O)[nH]c2ccccc23)cc1
InChIKey: GCANLAFNZTWZHK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 176.4 nM (pChEMBL 6.75)
Descriptors: MW 291.31, ALogP 2.88, HBA 4, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): COc1cccc(-n2cc3c(n2)c(=O)[nH]c2ccccc23)c1
InChIKey: QCEZYGVYMOEOOZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 291.31, ALogP 2.88, HBA 4, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2c2cn(-c3ccc([N+](=O)[O-])cc3)nc12
InChIKey: FWRCGWZCYORBRR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 306.28, ALogP 2.78, HBA 5, HBD 1, PSA 93.82, QED 0.45
Compound (SMILES): O=c1[nH]c2ccccc2c2cn(Cc3ccccc3)nc12
InChIKey: XJRYZVBNFXKWFF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 275.31, ALogP 2.93, HBA 3, HBD 1, PSA 50.68, QED 0.61
Compound (SMILES): COc1cccc(-n2cc3c(n2)c(N)nc2ccccc23)c1
InChIKey: POCGSYFXHADFKF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 228.5 nM (pChEMBL 6.639999866485596)
Descriptors: MW 290.33, ALogP 3.16, HBA 5, HBD 1, PSA 65.96, QED 0.62
Compound (SMILES): CC(=O)Nc1nc2ccccc2c2cn(-c3cccc(C)c3)nc12
InChIKey: IYLGSFHIUVSCPD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 316.36, ALogP 3.84, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): CC(=O)Nc1nc2ccccc2c2cn(-c3ccc(C)cc3)nc12
InChIKey: NJHFXFSXKRPREQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 316.36, ALogP 3.84, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): COc1ccc(-n2cc3c(n2)c(NC(C)=O)nc2ccccc23)cc1
InChIKey: ROEZGKWFGFFSDT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 101.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 332.36, ALogP 3.54, HBA 5, HBD 1, PSA 69.04, QED 0.62
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(NC(=O)c2ccccc2)nc2ccccc23)c1
InChIKey: OJHDOIIUJLKKAH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 378.44, ALogP 5.13, HBA 4, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): Cc1ccc(-n2cc3c(n2)c(NC(=O)c2ccccc2)nc2ccccc23)cc1
InChIKey: ZARLKOOVPRBBPD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 378.44, ALogP 5.13, HBA 4, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): COc1ccc(-n2cc3c(n2)c(NC(=O)c2ccccc2)nc2ccccc23)cc1
InChIKey: RPXVQXPLNOJZBB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 394.43, ALogP 4.83, HBA 5, HBD 1, PSA 69.04, QED 0.47
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(NC(=O)Cc2ccccc2)nc2ccccc23)c1
InChIKey: DBRXZRAXWRCYDB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 392.46, ALogP 5.06, HBA 4, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): Cc1ccc(-n2cc3c(n2)c(NC(=O)Cc2ccccc2)nc2ccccc23)cc1
InChIKey: RYXYMODHJCBKSO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 392.46, ALogP 5.06, HBA 4, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): COc1ccc(-n2cc3c(n2)c(NC(=O)Cc2ccccc2)nc2ccccc23)cc1
InChIKey: YYTTWBPSCWWTLX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 408.46, ALogP 4.76, HBA 5, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)C(c1ccccc1)c1ccccc1
InChIKey: UWPDTDVAOYNNDB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.53, ALogP 6.34, HBA 4, HBD 1, PSA 59.81, QED 0.33
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(NC(=O)C(c2ccccc2)c2ccccc2)nc2ccccc23)c1
InChIKey: IJNNXEYCDPZTQQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 468.56, ALogP 6.65, HBA 4, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): Cc1ccc(-n2cc3c(n2)c(NC(=O)C(c2ccccc2)c2ccccc2)nc2ccccc23)cc1
InChIKey: FGTWYIIAJJZDPY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 468.56, ALogP 6.65, HBA 4, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): COc1ccc(-n2cc3c(n2)c(NC(=O)C(c2ccccc2)c2ccccc2)nc2ccccc23)cc1
InChIKey: SYZLESBOYJAOGR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 484.56, ALogP 6.35, HBA 5, HBD 1, PSA 69.04, QED 0.3
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(NC(=O)NCc2ccccc2)nc2ccccc23)c1
InChIKey: PBQVUIVQXYVIJY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 407.48, ALogP 5.2, HBA 4, HBD 2, PSA 71.84, QED 0.43
Compound (SMILES): Cc1ccc(-n2cc3c(n2)c(NC(=O)NCc2ccccc2)nc2ccccc23)cc1
InChIKey: YFABQMSWGGEFMR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 407.48, ALogP 5.2, HBA 4, HBD 2, PSA 71.84, QED 0.43
Compound (SMILES): O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc2ccccc2c2cn(-c3ccccc3)nc12
InChIKey: WUEJVUGSTSTOHL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 468.52, ALogP 6.06, HBA 5, HBD 0, PSA 68.09, QED 0.29
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(N(C(=O)c2ccccc2)C(=O)c2ccccc2)nc2ccccc23)c1
InChIKey: YGZSZQWVYQOGGX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 23.25 nM (pChEMBL 7.630000114440918)
Descriptors: MW 482.54, ALogP 6.37, HBA 5, HBD 0, PSA 68.09, QED 0.27
Compound (SMILES): Cc1ccc(-n2cc3c(n2)c(N(C(=O)c2ccccc2)C(=O)c2ccccc2)nc2ccccc23)cc1
InChIKey: DLOZZCUQHMPIIQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 482.54, ALogP 6.37, HBA 5, HBD 0, PSA 68.09, QED 0.27
Compound (SMILES): COc1ccc(-n2cc3c(n2)c(N(C(=O)c2ccccc2)C(=O)c2ccccc2)nc2ccccc23)cc1
InChIKey: JCUWQJFWEUGAOQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 498.54, ALogP 6.07, HBA 6, HBD 0, PSA 77.32, QED 0.27
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OC)CCC[C@@H]3[C@H]12.[Na+]
InChIKey: WBBLNUXCEPCAJP-OUXBVPBESA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli TEM1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 263.29, ALogP 1.31, HBA 3, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](CCC[C@H]3OCC)[C@H]12.[Na+]
InChIKey: HZMWAVUXXUCHPN-JVKNUYGESA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli TEM1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 277.32, ALogP 1.7, HBA 3, HBD 1, PSA 66.84, QED 0.63
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OCC)CCC[C@@H]3[C@H]12.[Na+]
InChIKey: HZMWAVUXXUCHPN-QKEDSHGTSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli TEM1
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 277.32, ALogP 1.7, HBA 3, HBD 1, PSA 66.84, QED 0.63
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OC(C)C)CCC[C@@H]3[C@H]12.[Na+]
InChIKey: PNUQMABLNNUPOY-BWVPWLLNSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli TEM1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 291.35, ALogP 2.09, HBA 3, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](CCC[C@H]3OCCCC)[C@H]12.[Na+]
InChIKey: TWEAPWJQQUWQDI-IANGBUJVSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli TEM1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 305.37, ALogP 2.48, HBA 3, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCCC)CCC[C@@H]3[C@H]12.[Na+]
InChIKey: TWEAPWJQQUWQDI-JOOCRRRBSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli TEM1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 305.37, ALogP 2.48, HBA 3, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCF)CCC[C@@H]3[C@H]12.[Na+]
InChIKey: VQSDMMDAIZMJTB-NFEGRHGHSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli TEM1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 295.31, ALogP 1.65, HBA 3, HBD 1, PSA 66.84, QED 0.63
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCC#N)CCC[C@@H]3[C@H]12.[Na+]
InChIKey: FEEGSOOJJJPTGS-KSWHNIOUSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli TEM1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 302.33, ALogP 1.59, HBA 4, HBD 1, PSA 90.63, QED 0.48
Compound (SMILES): O=C(O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: GJZIVJMLRFXUOQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 by fluorescence inhibition assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 400.28, ALogP 5.28, HBA 3, HBD 1, PSA 55.12, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(=O)O)cc2)cc1
InChIKey: JVZVBRMVZDKFTG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 by fluorescence inhibition assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 346.31, ALogP 4.56, HBA 3, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: KLLQGMBEHMCOOA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 by fluorescence inhibition assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.48, ALogP 4.16, HBA 4, HBD 1, PSA 77.98, QED 0.57
Compound (SMILES): CSc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
InChIKey: FSNCQAFYBNJJDF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 by fluorescence inhibition assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 348.39, ALogP 5.59, HBA 3, HBD 0, PSA 17.82, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc([S+](C)[O-])cc2)cc1
InChIKey: BIIFONWAUMRJCE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 by fluorescence inhibition assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 364.39, ALogP 4.6, HBA 3, HBD 0, PSA 40.88, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: VXPBYVGXCVDFLZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 by fluorescence inhibition assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.39, ALogP 4.27, HBA 4, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: TYTCJQOEQFMSEX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 by fluorescence inhibition assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 428.33, ALogP 5.75, HBA 4, HBD 0, PSA 44.12, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
InChIKey: YNCKWGKWVCDEOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 by fluorescence inhibition assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 374.36, ALogP 5.04, HBA 4, HBD 0, PSA 44.12, QED 0.6
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C)cc2)cc1
InChIKey: IUCYMYXIAQVGFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 by fluorescence inhibition assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 316.33, ALogP 5.17, HBA 2, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): O=C(O)Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: AEKMTXDDIXKGNW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 by fluorescence inhibition assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.31, ALogP 5.2, HBA 3, HBD 1, PSA 55.12, QED 0.6
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(CC(=O)O)cc2)cc1
InChIKey: YIHZHITVXJHIPE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 by fluorescence inhibition assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 360.34, ALogP 4.49, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WVVMXACTNGMBBT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 by fluorescence inhibition assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 357.39, ALogP 2.19, HBA 5, HBD 2, PSA 115.28, QED 0.74
Compound (SMILES): CN(C(=O)CCN1Cc2cc(C(=O)c3ccccc3)ccc2N=C1N)C1CCCCC1
InChIKey: KTRFBFMYAJOXLG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 418.54, ALogP 3.86, HBA 5, HBD 1, PSA 79, QED 0.72
Compound (SMILES): CN(C(=O)c1cccc(CN2Cc3cc(Oc4ccccc4)ccc3N=C2N)c1)C1CCCCC1
InChIKey: FXTPEHCYBUSFBC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 468.6, ALogP 5.85, HBA 5, HBD 1, PSA 71.16, QED 0.49
Compound (SMILES): CN(CCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1
InChIKey: OHKVZAZRHVXPRY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.69, ALogP 6.84, HBA 5, HBD 1, PSA 54.09, QED 0.45
Compound (SMILES): CN(C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1
InChIKey: JKQCQYBXDQPJNC-LJAQVGFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 502.7, ALogP 6.76, HBA 5, HBD 1, PSA 71.16, QED 0.43
Compound (SMILES): NC[C@@H]1C[C@@H]1C(=O)O
InChIKey: QUFMERRXRMSAPZ-IMJSIDKUSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Full agonist activity against human rho-1 subunit GABA-C receptor expressed in Xenopus oocytes
Measurement: EC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 115.13, ALogP -0.33, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CP(=O)(O)C1=CCNCC1
InChIKey: MFUKVPOVVKKLRQ-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 161.14, ALogP 0.76, HBA 2, HBD 2, PSA 49.33, QED 0.56
Compound (SMILES): Cc1[nH]cnc1CC(=O)O
InChIKey: BINCHKHDIQXADS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at GABAC rho1 receptor (unknown origin)
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 140.14, ALogP 0.35, HBA 2, HBD 2, PSA 65.98, QED 0.62
Compound (SMILES): CN(C)c1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: VADUTMQQVMHCAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.39, ALogP 5.37, HBA 3, HBD 0, PSA 21.06, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: ZRCUKBVXFDZBKP-XJEBPGRNSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPSR expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 2187.52
Compound (SMILES): Nc1ncnc2nc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)nc12
InChIKey: KVNYNGRTGRITSD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.34, ALogP 2.75, HBA 7, HBD 3, PSA 118.04, QED 0.52