lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NCC(=O)[O-].[Li+].[Li+]
InChIKey: QZQXIROMKJZIPC-UTLKBRERSA-L
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Binding affinity to Bacillus thermoproteolyticus thermolysin by UV-VIS spectrophotometric analysis in presence of 2-furanacryloyl-Gly-Leu-NH2
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 415.38, ALogP 1.26, HBA 5, HBD 5, PSA 154.06, QED 0.34
Compound (SMILES): CC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-].[Li+].[Li+]
InChIKey: JEJIDCONEDUUDP-USQKXAEFSA-L
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Binding affinity to Bacillus thermoproteolyticus thermolysin by UV-VIS spectrophotometric analysis in presence of 2-furanacryloyl-Gly-Leu-NH2
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 429.41, ALogP 1.65, HBA 5, HBD 5, PSA 154.06, QED 0.33
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+]
InChIKey: HQOCAZKGHMAWJZ-UQKRIMTDSA-M
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Binding affinity to Bacillus thermoproteolyticus thermolysin by UV-VIS spectrophotometric analysis in presence of 2-furanacryloyl-Gly-Leu-NH2
Measurement: Ki = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 371.37, ALogP 1.81, HBA 4, HBD 4, PSA 116.76, QED 0.49
Compound (SMILES): CCNC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+]
InChIKey: XZSYJRKQUNFSRU-RSAXXLAASA-M
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Binding affinity to Bacillus thermoproteolyticus thermolysin by UV-VIS spectrophotometric analysis in presence of 2-furanacryloyl-Gly-Leu-NH2
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 385.4, ALogP 2.2, HBA 4, HBD 4, PSA 116.76, QED 0.46
Compound (SMILES): O=C(NCCCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIKey: PHBFNHNDQZJMJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 456.46, ALogP 3.2, HBA 5, HBD 4, PSA 142.03, QED 0.28
Compound (SMILES): O=C(NCCNC(=O)P(=O)(O)O)c1ccc(Oc2ccccc2)cc1
InChIKey: FUJJTYSHSJUEIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 364.29, ALogP 2.1, HBA 4, HBD 4, PSA 124.96, QED 0.44
Compound (SMILES): C[C@H](NC(=O)P(=O)(O)O)C1CCCCC1
InChIKey: DFBCBGRDZHMYBK-ZETCQYMHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 235.22, ALogP 1.84, HBA 2, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): C[C@@H](NC(=O)P(=O)(O)O)C1CCCCC1
InChIKey: DFBCBGRDZHMYBK-SSDOTTSWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 235.22, ALogP 1.84, HBA 2, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): O=C(NCCCCNC(=O)P(=O)(O)O)P(=O)(O)O
InChIKey: ZBCBKVJXSTYFMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 304.13, ALogP -0.46, HBA 4, HBD 6, PSA 173.26, QED 0.27
Compound (SMILES): CCOP(=O)(OCC)C(=O)NCCCCNC(=O)P(=O)(OCC)OCC
InChIKey: ZRDMGKMQRSWULW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 416.35, ALogP 3.72, HBA 8, HBD 2, PSA 129.26, QED 0.31
Compound (SMILES): N[C@H]1CCCC[C@@H]1NC(=O)P(=O)(O)O
InChIKey: XHCXISPZIHYKQD-WDSKDSINSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 222.18, ALogP 0.14, HBA 3, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): N[C@@H]1CCCC[C@@H]1NC(=O)P(=O)(O)O
InChIKey: XHCXISPZIHYKQD-RITPCOANSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 222.18, ALogP 0.14, HBA 3, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: NNBJXTXIMGNYSJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 507.62, ALogP 5.56, HBA 5, HBD 1, PSA 81.06, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2c(C)n(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)cc1
InChIKey: HHPFNZLTGAYHKD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 545.89, ALogP 5.77, HBA 4, HBD 1, PSA 68.17, QED 0.33
Compound (SMILES): Cc1c(CC(=O)O)c2cc(C#Cc3ccccc3)ccc2n1Cc1ccc(Cl)cc1
InChIKey: ANTSTLGYCUOPSX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 413.9, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.44
Compound (SMILES): Cc1c(CC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c2cc(C#Cc3ccccc3)ccc2n1Cc1ccc(Cl)cc1
InChIKey: BSBLVBYTRIVSNJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 587.53, ALogP 6.75, HBA 4, HBD 1, PSA 68.17, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2c(C)n(Cc3ccc(Cl)cc3)c3ccc(C#Cc4ccccc4)cc23)cc1
InChIKey: DZUUIGHDMGAGIW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 567.11, ALogP 6.41, HBA 4, HBD 1, PSA 68.17, QED 0.24
Compound (SMILES): O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2ccccc2)cc1
InChIKey: TZKDUBUBNILMQS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.43, ALogP 4.57, HBA 3, HBD 1, PSA 55.12, QED 0.53
Compound (SMILES): O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2ccc(Cl)cc2)cc1
InChIKey: XXHXSMOZEJLAPV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 412.88, ALogP 5.22, HBA 3, HBD 1, PSA 55.12, QED 0.47
Compound (SMILES): O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2cccc(Cl)c2)cc1
InChIKey: FTUKXVZQJYUFOE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 412.88, ALogP 5.22, HBA 3, HBD 1, PSA 55.12, QED 0.47
Compound (SMILES): O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2ccccc2)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: DKZHYTXKLNFHBO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 552.06, ALogP 5.64, HBA 5, HBD 1, PSA 81.06, QED 0.28
Compound (SMILES): O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2ccc(Cl)cc2)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: KPNKOAZGTGSBGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 586.5, ALogP 6.29, HBA 5, HBD 1, PSA 81.06, QED 0.24
Compound (SMILES): O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2cccc(Cl)c2)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: CZLGMPDPXPGGHG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 586.5, ALogP 6.29, HBA 5, HBD 1, PSA 81.06, QED 0.24
Compound (SMILES): O=C([O-])Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.O=C([O-])Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.[Ca+2]
InChIKey: CAQGVXNKMLYRMF-UHFFFAOYSA-L
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.76, ALogP 3.82, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: NSESFZPAOUJYIA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 511, ALogP 4.66, HBA 6, HBD 1, PSA 94.47, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(C)(=O)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: RLVJORVSARULMZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 65390 nM (pChEMBL 4.179999828338623)
Descriptors: MW 434.9, ALogP 2.92, HBA 6, HBD 1, PSA 94.47, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: CTVCDHGOWRMVHI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.96, ALogP 4.55, HBA 5, HBD 1, PSA 81.06, QED 0.45
Compound (SMILES): O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NS(=O)(=O)c1ccccc1
InChIKey: QHOXFUFHJOXIPS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 451.94, ALogP 4.24, HBA 5, HBD 1, PSA 81.06, QED 0.48
Compound (SMILES): O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: PBDSGNFNHDVGOM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 486.38, ALogP 4.89, HBA 5, HBD 1, PSA 81.06, QED 0.42
Compound (SMILES): COc1cncc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)n1
InChIKey: UREVBXPANLJZQJ-KBPBESRZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.39, ALogP 2.1, HBA 7, HBD 1, PSA 95.92, QED 0.77
Compound (SMILES): COc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1
InChIKey: LUXRTFYGLHAVBS-ROUUACIJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 347.42, ALogP 3.31, HBA 5, HBD 1, PSA 70.14, QED 0.79
Compound (SMILES): CCOc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1
InChIKey: JGZJRGKLOZBSON-OALUTQOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 361.45, ALogP 3.7, HBA 5, HBD 1, PSA 70.14, QED 0.75
Compound (SMILES): CCCOc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1
InChIKey: JFQVXRRRYVYKSU-PMACEKPBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.47, ALogP 4.09, HBA 5, HBD 1, PSA 70.14, QED 0.7
Compound (SMILES): CC(C)Oc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1
InChIKey: LJJJUAVUPNMRIJ-PMACEKPBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 375.47, ALogP 4.09, HBA 5, HBD 1, PSA 70.14, QED 0.73
Compound (SMILES): Cn1c(N)nc([C@H]2C[C@H]2c2ccc(-c3cccc(OCC4CC4)c3)cc2)cc1=O
InChIKey: MIHSIHKTDRFHFM-SFTDATJTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 387.48, ALogP 4.09, HBA 5, HBD 1, PSA 70.14, QED 0.69
Compound (SMILES): CCc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1
InChIKey: XQRORLDBJBDWQK-OALUTQOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 345.45, ALogP 3.86, HBA 4, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): CCCc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1
InChIKey: KEUNMVAAEVXRAF-PMACEKPBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 359.47, ALogP 4.25, HBA 4, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): CSc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1
InChIKey: HITRDHOZMYOHCH-ROUUACIJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 363.49, ALogP 4.02, HBA 5, HBD 1, PSA 60.91, QED 0.71
Compound (SMILES): CCSc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1
InChIKey: CPVOTNHEDGYJNP-OALUTQOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 377.51, ALogP 4.41, HBA 5, HBD 1, PSA 60.91, QED 0.67
Compound (SMILES): COCc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1
InChIKey: FMNYFEWMCRSGEK-OALUTQOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 361.45, ALogP 3.45, HBA 5, HBD 1, PSA 70.14, QED 0.76
Compound (SMILES): Cn1c(N)nc([C@H]2C[C@H]2c2ccc(-c3cccc(CC#N)c3)cc2)cc1=O
InChIKey: RYWRZWWVMHYEEG-OALUTQOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 356.43, ALogP 3.37, HBA 5, HBD 1, PSA 84.7, QED 0.78
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)c(C(F)(F)F)c2)CC1
InChIKey: OBMADRXYXXTZEF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV60
Assay: Inhibition of GSK3beta-mediated Tau phosphorylation in mouse 3T3 cells after 4 hrs by Western blot analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 521.53, ALogP 2.33, HBA 8, HBD 2, PSA 134.41, QED 0.52
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCN(C)CC2)c(C)cc1-c1cnc(N)c(C(=O)Nc2cccnc2)n1
InChIKey: QIQMSOAIXLCDMT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 481.58, ALogP 1.93, HBA 8, HBD 2, PSA 134.41, QED 0.56
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2F)CC1
InChIKey: AFLCJXMOBVSHJB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV60
Assay: Inhibition of GSK3beta-mediated Tau phosphorylation in mouse 3T3 cells after 4 hrs by Western blot analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 471.52, ALogP 1.45, HBA 8, HBD 2, PSA 134.41, QED 0.57
Compound (SMILES): Cc1cc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)ccc1S(=O)(=O)N1CCN(C)CC1
InChIKey: YCEFMZAYKBJXMZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 467.56, ALogP 1.62, HBA 8, HBD 2, PSA 134.41, QED 0.58
Compound (SMILES): COCCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1
InChIKey: OMGQIHJJEYTELG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV60
Assay: Inhibition of GSK3beta-mediated Tau phosphorylation in mouse 3T3 cells after 4 hrs by Western blot analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.47, ALogP 1.3, HBA 8, HBD 3, PSA 149.19, QED 0.45
Compound (SMILES): Nc1ncc(-c2ccc(OCCN3CCCCC3)cc2)nc1C(=O)Nc1cccnc1
InChIKey: KOUQYYUELAWJJG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.5, ALogP 3.24, HBA 7, HBD 2, PSA 106.26, QED 0.61
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1
InChIKey: FHCSBLWRGCOVPT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV60
Assay: Inhibition of GSK3beta-mediated Tau phosphorylation in mouse 3T3 cells after 4 hrs by Western blot analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 453.53, ALogP 1.31, HBA 8, HBD 2, PSA 134.41, QED 0.59
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1C(=O)Nc1cccnc1
InChIKey: KEYFECUQJZMQPL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 424.49, ALogP 2.16, HBA 7, HBD 2, PSA 131.17, QED 0.64
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C(=O)Nc1cccnc1
InChIKey: IEEBCOQGVKHYNM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV60
Assay: Inhibition of GSK3beta-mediated Tau phosphorylation in mouse 3T3 cells after 4 hrs by Western blot analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 438.51, ALogP 2.55, HBA 7, HBD 2, PSA 131.17, QED 0.63
Compound (SMILES): Nc1ncc(-c2ccc(S(N)(=O)=O)cc2)nc1C(=O)Nc1cccnc1
InChIKey: SSXRGZQGLUZVSY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 370.39, ALogP 1.02, HBA 7, HBD 3, PSA 153.95, QED 0.62
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C(=O)Nc1cccnc1
InChIKey: XNDBMYMVADOBNP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV60
Assay: Inhibition of GSK3beta-mediated Tau phosphorylation in mouse 3T3 cells after 4 hrs by Western blot analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.49, ALogP 1.39, HBA 8, HBD 2, PSA 140.4, QED 0.61
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1
InChIKey: HULMMZPBCUBDJN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV60
Assay: Inhibition of GSK3beta-mediated Tau phosphorylation in mouse 3T3 cells after 4 hrs by Western blot analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 441.52, ALogP 1.21, HBA 8, HBD 3, PSA 143.2, QED 0.47
Compound (SMILES): CCN(CCN(C)C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1
InChIKey: YLBFKSSPFIKDLO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV60
Assay: Inhibition of GSK3beta-mediated Tau phosphorylation in mouse 3T3 cells after 4 hrs by Western blot analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 469.57, ALogP 1.95, HBA 8, HBD 2, PSA 134.41, QED 0.49
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1
InChIKey: KCHJESZGTTXUHU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 417.47, ALogP 1.76, HBA 7, HBD 2, PSA 117.34, QED 0.66
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1
InChIKey: WNXJKXGLIYBQQZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.49, ALogP 2.01, HBA 7, HBD 2, PSA 117.34, QED 0.6
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3ccc(N)c(C(=O)Nc4cccnc4)c3)cc2)CC1
InChIKey: PGGKYFZBJVQEFE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 451.55, ALogP 2.52, HBA 6, HBD 2, PSA 108.63, QED 0.58
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)c3)cc2)CC1
InChIKey: RWCPKLCPUPSNNO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 452.54, ALogP 1.91, HBA 7, HBD 2, PSA 121.52, QED 0.61
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cncc(C(=O)Nc4cccnc4)n3)cc2)CC1
InChIKey: ASRIFPXMVVOYPY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 438.51, ALogP 1.73, HBA 7, HBD 1, PSA 108.39, QED 0.65
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cnccc4CN4CCCC4)n3)cc2)CC1
InChIKey: XLQSAYDDCSLSMI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 536.66, ALogP 1.91, HBA 9, HBD 2, PSA 137.65, QED 0.46
Compound (SMILES): CN(C)Cc1ccncc1NC(=O)c1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cnc1N
InChIKey: AMZVBIHYDIQGRK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 481.58, ALogP 2.22, HBA 8, HBD 2, PSA 134.41, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)c1nc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cnc1N
InChIKey: VUQAIGCULONGGN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.57, ALogP 1.92, HBA 8, HBD 2, PSA 130.75, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cnc2N)cc1
InChIKey: IEDISJAOJHDVMW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 482.57, ALogP 1.92, HBA 8, HBD 2, PSA 130.75, QED 0.54
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4ncns4)n3)cc2)CC1
InChIKey: KZIAOAADZPTJQN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 460.55, ALogP 0.77, HBA 10, HBD 2, PSA 147.3, QED 0.56
Compound (SMILES): COc1cccc(NC(=O)c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cnc2N)c1
InChIKey: RPHDYDSFZKPPPT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 482.57, ALogP 1.92, HBA 8, HBD 2, PSA 130.75, QED 0.54
Compound (SMILES): COCCNC(=O)c1nc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cnc1N
InChIKey: UGPIRDVEWKQIDA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 434.52, ALogP 0.04, HBA 8, HBD 2, PSA 130.75, QED 0.58
Compound (SMILES): COCCCNC(=O)c1nc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cnc1N
InChIKey: YVGRIAWEROZMPD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.55, ALogP 0.43, HBA 8, HBD 2, PSA 130.75, QED 0.56
Compound (SMILES): O=C1[C@@H](Cc2nnn[nH]2)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1CC1CC1
InChIKey: SRWLICJRDMXXGV-NQSCKRDGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1xPBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6-His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.38, ALogP 4.83, HBA 4, HBD 1, PSA 74.77, QED 0.58
Compound (SMILES): CCOC(=O)[C@H](CC)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: JFUTVACYJYKVDU-PIBIMKELSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Activity at p53 in human SJSA1 cells assessed as induction of p21 mRNA expression after 7 hrs by qRT-PCR analysis in presence of 10% human serum
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 492.4, ALogP 5.48, HBA 4, HBD 1, PSA 83.91, QED 0.49
Compound (SMILES): CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: ZEMLYWMOSZRCQL-UWSZBUKDSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Activity at p53 in human SJSA1 cells assessed as induction of p21 mRNA expression after 7 hrs by qRT-PCR analysis in presence of 10% human serum
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 520.45, ALogP 6.26, HBA 4, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@H](Cc2nnn[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: PDGUCDUDEBRWJB-UWSZBUKDSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Activity at p53 in human SJSA1 cells assessed as induction of p21 mRNA expression after 7 hrs by qRT-PCR analysis in presence of 10% human serum
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 544.48, ALogP 5.54, HBA 6, HBD 1, PSA 101.07, QED 0.39
Compound (SMILES): CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@](C)(Cc2nnn[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: JJARPYJBPOGMTN-YEPCPMPXSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Activity at p53 in human SJSA1 cells assessed as induction of p21 mRNA expression after 7 hrs by qRT-PCR analysis in presence of 10% human serum
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 558.51, ALogP 5.93, HBA 6, HBD 1, PSA 101.07, QED 0.36
Compound (SMILES): CCC(CC)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: YZXCLRHTZJADSX-GZGNHOFSSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Activity at p53 in human SJSA1 cells assessed as induction of p21 mRNA expression after 7 hrs by qRT-PCR analysis in presence of 10% human serum
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 462.42, ALogP 6.72, HBA 2, HBD 1, PSA 57.61, QED 0.5
Compound (SMILES): CC[C@@H](CO)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: PSVIJRZZFHPPFN-LNGMVNIQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Activity at p53 in human SJSA1 cells assessed as induction of p21 mRNA expression after 7 hrs by qRT-PCR analysis in presence of 10% human serum
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 464.39, ALogP 5.3, HBA 3, HBD 2, PSA 77.84, QED 0.58
Compound (SMILES): O=C(O)C[C@@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: OMAPWASVHLHIRY-UCNVEGJOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 in human SJSA1 cells assessed as upregulation of p21 transcript level after 7 hrs by qRT-PCR analysis in presence of 10% serum
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.35, ALogP 5.55, HBA 2, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)CCCCC3=O)c1)c1cccc(F)c1
InChIKey: MXWKIWQWVVQTFN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 388.44, ALogP 5.73, HBA 3, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCCCC3=O)ccc1F)c1cccc(F)c1
InChIKey: HBFMJONIYGVRND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 406.43, ALogP 5.87, HBA 3, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)CCCCC3=O)c1)c1ccc(F)cc1
InChIKey: XBCGBFYIVUTOKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 388.44, ALogP 5.73, HBA 3, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)CCCCC3=O)c1)c1cccc(C(F)(F)F)c1
InChIKey: ZNGGDYPWJCEWCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 438.45, ALogP 6.61, HBA 3, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)CCCCC3=O)c1)c1cccc(N2CCOCC2)c1
InChIKey: IMZFDUFMFROMOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 455.56, ALogP 5.43, HBA 5, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(Nc3ccc4c(c3)OCc3ccccc3C4=O)c2)c1
InChIKey: BMIWRHHOKFXGQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.5, ALogP 6.11, HBA 4, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)OCc2ccccc2C3=O)c1)c1cccc(F)c1
InChIKey: WKZNDMUMEGVMMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 438.46, ALogP 5.95, HBA 4, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)CCc2ccccc2C3=O)c1)c1ccccc1
InChIKey: DBKWYTHZXKHJQG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 418.5, ALogP 6.01, HBA 3, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1ccc2c(c1)CCc1ccccc1C2=O
InChIKey: NQRZLFJHJAXSRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 432.52, ALogP 6.32, HBA 3, HBD 2, PSA 58.2, QED 0.4
Compound (SMILES): O=C(Nc1ccc(F)c(Nc2ccc3c(c2)CCc2ccccc2C3=O)c1)c1ccccc1
InChIKey: AGAUXADFBDJXLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.49, ALogP 6.15, HBA 3, HBD 2, PSA 58.2, QED 0.4
Compound (SMILES): Cc1ccc(Nc2ccc3c(c2)CCc2ccccc2C3=O)cc1NC(=O)c1ccccc1
InChIKey: DTUOAUQGMIXDFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.52, ALogP 6.32, HBA 3, HBD 2, PSA 58.2, QED 0.4
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccccc2C3=O)ccc1F)c1ccccc1
InChIKey: WQPSSCXLIBPYPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.49, ALogP 6.15, HBA 3, HBD 2, PSA 58.2, QED 0.4
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)CCCCC3=O)c1)c1ccccc1
InChIKey: PWCHNPHKRKIZOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 370.45, ALogP 5.59, HBA 3, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1ccc2c(c1)CCCCC2=O
InChIKey: MLOULFJDSFSSIC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 384.48, ALogP 5.9, HBA 3, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): O=C(Nc1ccc(F)c(Nc2ccc3c(c2)CCCCC3=O)c1)c1ccccc1
InChIKey: GYRZPZLDWQSVGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 388.44, ALogP 5.73, HBA 3, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): Cc1ccc(Nc2ccc3c(c2)CCCCC3=O)cc1NC(=O)c1ccccc1
InChIKey: DIWNPKJQKTWSOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.48, ALogP 5.9, HBA 3, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCCCC3=O)ccc1F)c1ccccc1
InChIKey: ATBLOTYVKHVLPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 388.44, ALogP 5.73, HBA 3, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)OCc2ccccc2C3=O)c1)c1ccccc1
InChIKey: PYCVNKMOBPWESY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 420.47, ALogP 5.81, HBA 4, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1ccc2c(c1)OCc1ccccc1C2=O
InChIKey: PZHNBWNUWCABTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 434.5, ALogP 6.11, HBA 4, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)c(Nc2ccc3c(c2)OCc2ccccc2C3=O)c1)c1ccccc1
InChIKey: FCMFOLRVCBOEKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 438.46, ALogP 5.95, HBA 4, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): Cc1ccc(Nc2ccc3c(c2)OCc2ccccc2C3=O)cc1NC(=O)c1ccccc1
InChIKey: MPXQZYPIZMKIOT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.5, ALogP 6.11, HBA 4, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)OCc2ccccc2C3=O)ccc1F)c1ccccc1
InChIKey: GQEGYMPXVAKBAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.46, ALogP 5.95, HBA 4, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(Nc2ccc3c(c2)CCc2ccccc2C3=O)c1
InChIKey: ZVGFWBIJLYVIAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 418.5, ALogP 6.01, HBA 3, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): O=C(NC1CC1)c1cccc(Nc2ccc3c(c2)CCc2ccccc2C3=O)c1
InChIKey: TXDULTHYFAUNRK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.46, ALogP 4.65, HBA 3, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)c2cccc(Nc3ccc4c(c3)CCc3ccccc3C4=O)c2)c1
InChIKey: GPXZWQWJWNPYNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 474.6, ALogP 7.31, HBA 3, HBD 2, PSA 58.2, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)(C)C)c2)cc1Nc1ccc2c(c1)CCc1ccccc1C2=O
InChIKey: XNLXVRYECMIGJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 488.63, ALogP 7.62, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): CN1C(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)[C@@]1(C)c1ccc(O)cc1
InChIKey: YPONBLYNQFHCLA-QGZVFWFLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of Androgen receptor (unknown origin)
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 381.28, ALogP 4.18, HBA 3, HBD 1, PSA 43.78, QED 0.79
Compound (SMILES): CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(C)c1ccc(O)cc1
InChIKey: IHPVXUVRRPAUIQ-GOSISDBHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor by competitive binding assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 389.33, ALogP 3.6, HBA 4, HBD 1, PSA 84.64, QED 0.8
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3cccc(OC)c3)c(=O)oc2c1
InChIKey: FUDLPNVYTSNVGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation using [3H]-cAMP after 5 mins by liquid scintillation counter
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 366.46, ALogP 5.13, HBA 4, HBD 0, PSA 48.67, QED 0.41
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3cccc(O)c3)c(=O)oc2c1
InChIKey: XPCYUTDSRGSELC-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.4, ALogP 4.53, HBA 4, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccccc3)c(=O)oc2c1
InChIKey: QSWWOJVUWCJUGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 336.43, ALogP 5.13, HBA 3, HBD 0, PSA 39.44, QED 0.44