lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: DGIDUHYNYYNKIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.47, ALogP 1.7, HBA 5, HBD 2, PSA 104.97, QED 0.83
Compound (SMILES): COc1cccc(N2CCN(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1
InChIKey: ANCXVCLFKMLGPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 390.47, ALogP 1.7, HBA 5, HBD 2, PSA 104.97, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(N2CCN(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: CFRRLGJCKWVVRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 416.55, ALogP 2.99, HBA 4, HBD 2, PSA 95.74, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: FOBWNJXTXLXJRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 361.43, ALogP 1.08, HBA 5, HBD 2, PSA 108.63, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: KWXYUGDPNTWQKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 429.42, ALogP 2.1, HBA 5, HBD 2, PSA 108.63, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: NESPBDIIPPWXAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 429.42, ALogP 2.1, HBA 5, HBD 2, PSA 108.63, QED 0.78
Compound (SMILES): N#Cc1cccnc1N1CCN(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: FQGSDMLXGNWQGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 386.44, ALogP 0.95, HBA 6, HBD 2, PSA 132.42, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1
InChIKey: IJJGNQUJORCACD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 430.41, ALogP 1.5, HBA 6, HBD 2, PSA 121.52, QED 0.76
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)C(=O)[C@@H](O)CO
InChIKey: KSRLKMKDXRGWHX-AWEZNQCLSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Binding affinity to LuxP in Vibrio harveyi MM32 assessed as activation of quorum sensing system after 5 hrs by bioluminescence assay in presence of exogenous synthetic DPD
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.27, ALogP 0.87, HBA 4, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): CC(C)(C)c1nc2c(s1)CCc1nc(NC(=O)N3CCC[C@H]3C(N)=O)sc1-2
InChIKey: JSMXJRIHRUPKQF-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 405.55, ALogP 3.14, HBA 6, HBD 2, PSA 101.21, QED 0.8
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)Nc1nc2c(s1)-c1nc(CC3CC3)sc1CC2
InChIKey: LJLSVPOGVRGWSF-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.53, ALogP 2.8, HBA 6, HBD 2, PSA 101.21, QED 0.82
Compound (SMILES): CC(C)(C)c1nc2c(s1)CCc1nc(NC(=O)N3CCC[C@@]3(C)C(N)=O)sc1-2
InChIKey: WHJMFYBWPAIUAU-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.58, ALogP 3.53, HBA 6, HBD 2, PSA 101.21, QED 0.78
Compound (SMILES): CC(C)(C)c1nc2c(s1)CCc1nc(NC(=O)N3CC[C@@H]4C[C@@]43C(N)=O)sc1-2
InChIKey: DSQLRBWAJKNKPQ-HOGDKLEQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 417.56, ALogP 3.14, HBA 6, HBD 2, PSA 101.21, QED 0.78
Compound (SMILES): C[C@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)sc2CC3)[C@@H]1C(N)=O
InChIKey: LOEKGCYPMNBADZ-ZANVPECISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.58, ALogP 3.39, HBA 6, HBD 2, PSA 101.21, QED 0.78
Compound (SMILES): C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)sc2CC3)[C@@H]1C(N)=O
InChIKey: LOEKGCYPMNBADZ-RNCFNFMXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.58, ALogP 3.39, HBA 6, HBD 2, PSA 101.21, QED 0.78
Compound (SMILES): C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C(F)(F)F)sc2CC3)[C@@H]1C(N)=O
InChIKey: LQQVYNRYFKKFLJ-PELKAZGASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 473.55, ALogP 3.93, HBA 6, HBD 2, PSA 101.21, QED 0.71
Compound (SMILES): CN(C)C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)sc2CC3)[C@@H]1C(N)=O
InChIKey: HMBDRQWHUAJJFY-NHYWBVRUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.65, ALogP 2.93, HBA 7, HBD 2, PSA 104.45, QED 0.73
Compound (SMILES): CC(C)(C)c1ncc2c(n1)-c1sc(NC(=O)N3CCC[C@H]3C(N)=O)nc1CC2
InChIKey: OOYWVEZXHVXFMC-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.51, ALogP 2.48, HBA 6, HBD 2, PSA 114.1, QED 0.8
Compound (SMILES): CC(C)(C)c1ncc2c(n1)-c1sc(NC(=O)N3CCC[C@@]3(C)C(N)=O)nc1CC2
InChIKey: JYZYKGJQCOVFCW-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.54, ALogP 2.87, HBA 6, HBD 2, PSA 114.1, QED 0.78
Compound (SMILES): CC(C)(C)c1ncc2c(n1)-c1sc(NC(=O)N3CC[C@@H]4C[C@@]43C(N)=O)nc1CC2
InChIKey: OZLWXEHBSMJCEG-GIPWTMENSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 412.52, ALogP 2.48, HBA 6, HBD 2, PSA 114.1, QED 0.79
Compound (SMILES): C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)ncc2CC3)[C@@H]1C(N)=O
InChIKey: NUGMMEMSYIUTGA-YGRLFVJLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 414.54, ALogP 2.72, HBA 6, HBD 2, PSA 114.1, QED 0.78
Compound (SMILES): C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C(F)(F)F)ncc2CC3)[C@@H]1C(N)=O
InChIKey: VPOMGPGTRWISIU-RNCFNFMXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.51, ALogP 3.27, HBA 6, HBD 2, PSA 114.1, QED 0.72
Compound (SMILES): CN(C)C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)ncc2CC3)[C@@H]1C(N)=O
InChIKey: ZHLPTGBDNZRIHU-BBRMVZONSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.6, ALogP 2.27, HBA 7, HBD 2, PSA 117.34, QED 0.73
Compound (SMILES): CN(C)C[C@@]1(C(N)=O)CCCN1C(=O)Nc1nc2c(s1)-c1nc(C(C)(C)C)ncc1CC2
InChIKey: OZMJSLYUTMFRDT-JOCHJYFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 457.6, ALogP 2.41, HBA 7, HBD 2, PSA 117.34, QED 0.73
Compound (SMILES): CN(C)[C@@H]1C[C@@H](C(N)=O)N(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)ncc2CC3)C1
InChIKey: DJRQRNRKULPYAV-OCCSQVGLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.58, ALogP 2.02, HBA 7, HBD 2, PSA 117.34, QED 0.75
Compound (SMILES): O=C1c2ccccc2CN1CCSC(=S)N1CCCCCC1
InChIKey: WEHDTZJWYLEHTE-UHFFFAOYSA-N
Target: Secreted mono- and diacylglycerol lipase LIP1 (SINGLE PROTEIN), Malassezia globosa (strain ATCC MYA-4612 / CBS 7966)(Dandruff-associated fungus)
UniProt: A8PUY1
Assay: Inhibition of Malassezia globosa CBS 7966 LIP1 using pNPA substrate
Measurement: IC50 = 20090 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.51, ALogP 3.54, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)Oc2ccc3ccc(O)cc3c2)cc1
InChIKey: MOTJNZZCJCTOOG-UHFFFAOYSA-N
Target: Secreted mono- and diacylglycerol lipase LIP1 (SINGLE PROTEIN), Malassezia globosa (strain ATCC MYA-4612 / CBS 7966)(Dandruff-associated fungus)
UniProt: A8PUY1
Assay: Inhibition of Malassezia globosa CBS 7966 LIP1 using pNPA substrate
Measurement: IC50 = 81750 nM (pChEMBL 4.090000152587891)
Descriptors: MW 278.31, ALogP 4.07, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C(O)c1ccc(=S)n(CC(=O)c2ccccc2)c1
InChIKey: AHBFIWWKUYANGG-UHFFFAOYSA-N
Target: Secreted mono- and diacylglycerol lipase LIP1 (SINGLE PROTEIN), Malassezia globosa (strain ATCC MYA-4612 / CBS 7966)(Dandruff-associated fungus)
UniProt: A8PUY1
Assay: Inhibition of Malassezia globosa CBS 7966 LIP1 using pNPA substrate
Measurement: IC50 = 98340 nM (pChEMBL 4.010000228881836)
Descriptors: MW 273.31, ALogP 2.8, HBA 4, HBD 1, PSA 59.3, QED 0.69
Compound (SMILES): O=C1c2ccccc2CN1CCSC(=S)N1CCCC1
InChIKey: KAKSUVQQZNNAFK-UHFFFAOYSA-N
Target: Secreted mono- and diacylglycerol lipase LIP1 (SINGLE PROTEIN), Malassezia globosa (strain ATCC MYA-4612 / CBS 7966)(Dandruff-associated fungus)
UniProt: A8PUY1
Assay: Inhibition of Malassezia globosa CBS 7966 LIP1 using pNPC substrate
Measurement: IC50 = 22860 nM (pChEMBL 4.639999866485596)
Descriptors: MW 306.46, ALogP 2.76, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCSC(=S)N1CCCCCC1
InChIKey: NRQNIJUBQRRAID-UHFFFAOYSA-N
Target: Secreted mono- and diacylglycerol lipase LIP1 (SINGLE PROTEIN), Malassezia globosa (strain ATCC MYA-4612 / CBS 7966)(Dandruff-associated fungus)
UniProt: A8PUY1
Assay: Inhibition of Malassezia globosa CBS 7966 LIP1 using pNPC substrate
Measurement: IC50 = 63600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 348.49, ALogP 3.18, HBA 4, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2csc(C(C)C)n2)s1
InChIKey: ODHTUULNNXMEFK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 281.41, ALogP 3.66, HBA 5, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)C)n1
InChIKey: QRCWOJJJPDWHMY-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 379.51, ALogP 3.18, HBA 6, HBD 2, PSA 101.21, QED 0.85
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(CC2CC2)n1
InChIKey: BDVSUNBERXCCGI-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.52, ALogP 3.01, HBA 6, HBD 2, PSA 101.21, QED 0.82
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C2CCC2)n1
InChIKey: CMCCIKSQCKBNJH-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 391.52, ALogP 3.32, HBA 6, HBD 2, PSA 101.21, QED 0.83
Compound (SMILES): CCC(CC)c1nc(-c2sc(NC(=O)N3CCC[C@H]3C(N)=O)nc2C)cs1
InChIKey: ISNICYGFBLCYEB-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.57, ALogP 3.96, HBA 6, HBD 2, PSA 101.21, QED 0.76
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C2(C)CC2)n1
InChIKey: XXOWXPDAXYCGMQ-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 391.52, ALogP 3.11, HBA 6, HBD 2, PSA 101.21, QED 0.84
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(N(C)C)n1
InChIKey: VLRJRFKUJYNZQW-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 380.5, ALogP 2.12, HBA 7, HBD 2, PSA 104.45, QED 0.85
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(-c2cccnc2)n1
InChIKey: RFKSRRZJNFPXGR-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 414.52, ALogP 3.12, HBA 7, HBD 2, PSA 114.1, QED 0.68
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(-c2ccccc2F)n1
InChIKey: XCWDLMRBJQYPBG-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 431.52, ALogP 3.86, HBA 6, HBD 2, PSA 101.21, QED 0.65
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(CN(C)C)n1
InChIKey: QOVJEAHPPYETGT-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.53, ALogP 2.12, HBA 7, HBD 2, PSA 104.45, QED 0.81
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C2(C(F)(F)F)CC2)n1
InChIKey: RADFLGJFRCVWSV-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 445.49, ALogP 3.65, HBA 6, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1C1CC3(CCN1C2=O)OCCO3
InChIKey: CLICWNXOVVYVTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 380.4, ALogP 2.76, HBA 5, HBD 2, PSA 92.79, QED 0.84
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1C1CC3(CCN1C2=O)SCCS3
InChIKey: VYIRYOGIKCRYCM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 412.54, ALogP 4.19, HBA 5, HBD 2, PSA 74.33, QED 0.77
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4ccccn4)c3[C@@H]2C1
InChIKey: LNDFIOHOUFFVLV-DOMZBBRYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 352.39, ALogP 3.03, HBA 4, HBD 2, PSA 83.56, QED 0.89
Compound (SMILES): O=C1CCN2C(=O)c3cccc(NC(=O)Nc4ccccn4)c3C2C1
InChIKey: POPKHYULCRSZPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.35, ALogP 2.59, HBA 4, HBD 2, PSA 91.4, QED 0.88
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1[C@@H]1C[C@H](O)CCN1C2=O
InChIKey: IARSDYUAZJAUIM-RISCZKNCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.37, ALogP 2.38, HBA 4, HBD 3, PSA 94.56, QED 0.78
Compound (SMILES): O=C(Nc1cnccn1)Nc1cccc2c1C1CC3(CCN1C2=O)OCCO3
InChIKey: DATQQCAISHVBKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.39, ALogP 2.15, HBA 6, HBD 2, PSA 105.68, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(-c2cccc(CC(=O)O)c2)cc1
InChIKey: JVNKOHAYLUAZLM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to His-LXRbeta/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 486.49, ALogP 6.53, HBA 4, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(-c2ccc(CC(=O)O)cc2)cc1
InChIKey: YOYQINDKUAALSH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to His-LXRbeta/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 486.49, ALogP 6.53, HBA 4, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)c1c(COc2ccc(-c3cccc(CC(=O)O)c3)cc2)ccc(C(F)(F)F)c1O
InChIKey: UNORXFZZRFAMMK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in African green monkey kidney CV1 cells co-expressing pTAL-LXRE including LXR response element incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 502.49, ALogP 6.24, HBA 5, HBD 2, PSA 93.06, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)c1c(COc2ccc(-c3ccc(CC(=O)O)cc3)cc2)ccc(C(F)(F)F)c1O
InChIKey: XWHRMVBUKJEZFY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in African green monkey kidney CV1 cells co-expressing pTAL-LXRE including LXR response element incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 502.49, ALogP 6.24, HBA 5, HBD 2, PSA 93.06, QED 0.37
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OBKKEZLIABHSGY-DOYQYKRZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of PKM2 (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 596.54, ALogP -1.46, HBA 15, HBD 9, PSA 245.29, QED 0.17
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MTTXEONPPSHVNT-CDYHHZRJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 960.33, ALogP 4.37, HBA 9, HBD 8, PSA 233.84, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IQGTUPXJLRMAOA-OHQNULFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 868.83, ALogP 4.6, HBA 8, HBD 7, PSA 204.74, QED 0.05
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VUBAEISRKSELTE-OGPKSRJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 721.66, ALogP 3.87, HBA 7, HBD 6, PSA 175.64, QED 0.09
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZASPFNTXFLESNS-PLZPTFKGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 700.61, ALogP 3.53, HBA 7, HBD 5, PSA 159.85, QED 0.13
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ADPQCWUGLGBPRO-ISCRSJHHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 664.6, ALogP 4.76, HBA 6, HBD 5, PSA 146.54, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZGKMSCDQIDVSIK-FNFCYJGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 692.66, ALogP 5.37, HBA 6, HBD 5, PSA 146.54, QED 0.11
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HVVQYXZAJOSRJZ-FNFCYJGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 691.67, ALogP 4.95, HBA 5, HBD 6, PSA 149.34, QED 0.12
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4NC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: JEZPTRWWXISMOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 414.47, ALogP 3.57, HBA 7, HBD 1, PSA 86.86, QED 0.55
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(C)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SODNOGGJVPEWAA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 428.5, ALogP 3.6, HBA 7, HBD 0, PSA 78.07, QED 0.5
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CCF)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FZHXXZPDCPJXBX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 460.51, ALogP 3.94, HBA 7, HBD 0, PSA 78.07, QED 0.44
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CC(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SJBGKCDSJWOJOX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 478.5, ALogP 4.23, HBA 7, HBD 0, PSA 78.07, QED 0.41
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: XTDMUNFAEQAMTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 496.49, ALogP 4.53, HBA 7, HBD 0, PSA 78.07, QED 0.41
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CC4CC4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: BIACFOILHHDYPR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.56, ALogP 4.38, HBA 7, HBD 0, PSA 78.07, QED 0.42
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: MPGWLSFOOKKDCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.59, ALogP 5.17, HBA 7, HBD 0, PSA 78.07, QED 0.32
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(Cc4ccccn4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SYTQVBJCLATNKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-40 level by electrochemiluminescent method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 505.58, ALogP 4.56, HBA 8, HBD 0, PSA 90.96, QED 0.34
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(Cc4ccncc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: NQDZFOKVKVPDTE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 505.58, ALogP 4.56, HBA 8, HBD 0, PSA 90.96, QED 0.34
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(Cc4cccnc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FAYOGIJNAUXBTF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 505.58, ALogP 4.56, HBA 8, HBD 0, PSA 90.96, QED 0.34
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CC4(C)COC4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: ZEEYTCIVXHYJDD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 498.59, ALogP 4, HBA 8, HBD 0, PSA 87.3, QED 0.4
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@H](C)c4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: CCOCBFYPTBYLCA-HJPURHCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 510.52, ALogP 5.09, HBA 7, HBD 0, PSA 78.07, QED 0.37
Compound (SMILES): COc1cc(-c2cn(C3CSc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: BDPWCXFVWOLMFX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 514.53, ALogP 4.69, HBA 8, HBD 0, PSA 78.07, QED 0.38
Compound (SMILES): COc1cc(-c2cn(C3(C)CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: PJNQFGKOVMHLON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 510.52, ALogP 4.7, HBA 7, HBD 0, PSA 78.07, QED 0.39
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(ccc5ccccc45)N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AMACJRIXBHCKJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 546.55, ALogP 5.68, HBA 7, HBD 0, PSA 78.07, QED 0.28
Compound (SMILES): COc1cc(-c2cn(C3CCc4cc(F)ccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: CBPJZDLIEBEKGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AAHNBILIYONQLX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cc(F)cc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: GDJGWHBXDHGOBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(ccc(Br)c4F)N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: HXLYXVBIWJFTFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 593.38, ALogP 5.43, HBA 7, HBD 0, PSA 78.07, QED 0.29
Compound (SMILES): COc1cc(-c2cn(C3CCc4ncccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: NQFRXFCQVGSWCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.48, ALogP 3.93, HBA 8, HBD 0, PSA 90.96, QED 0.42
Compound (SMILES): COc1cc(-c2cn(C3CCc4cccnc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SWABPIOJBAZFDP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 497.48, ALogP 3.93, HBA 8, HBD 0, PSA 90.96, QED 0.42
Compound (SMILES): COc1cc(-c2cn(C3CC[C@@H]4CCCC[C@H]4N(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: XGXFNNLJOOPIOL-YRVHRZEMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 510.64, ALogP 5.37, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CNC(C)=O)NC(C)=O)C(N)=O
InChIKey: CGKZXZVHQUIWAS-UFYCRDLUSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His6-tagged SIRT3 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 543.69, ALogP -1.5, HBA 7, HBD 7, PSA 200.62, QED 0.08
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O
InChIKey: LYVMXHPJNVMUKZ-ACRUOGEOSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His6-tagged SIRT3 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 528.72, ALogP 0.55, HBA 6, HBD 6, PSA 171.52, QED 0.1
Compound (SMILES): CCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O
InChIKey: RSQPGYVFVKQVMV-UFYCRDLUSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His6-tagged SIRT3 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 514.69, ALogP 0.16, HBA 6, HBD 6, PSA 171.52, QED 0.11
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O
InChIKey: FQVDLWWQTFLNAS-FHWLQOOXSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His6-tagged SIRT3 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 500.67, ALogP -0.23, HBA 6, HBD 6, PSA 171.52, QED 0.12
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1csc2ccccc12)NC(C)=O)C(N)=O
InChIKey: ITYAAXUZHLYPAB-SDHOMARFSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human His6 or GST-tagged SIRT1 after 10 mins by Dixon plot analysis in presence of beta-NAD
Measurement: IC50 = 14430 nM (pChEMBL 4.840000152587891)
Descriptors: MW 618.83, ALogP 1.82, HBA 7, HBD 6, PSA 171.52, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCc1ccccc1)NC(C)=O)C(N)=O
InChIKey: OZXDDGCCDMUGAC-SDHOMARFSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His6-tagged SIRT3 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 576.76, ALogP 0.99, HBA 6, HBD 6, PSA 171.52, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(N)=O
InChIKey: OUJMTYSEKPPLQM-KCHLEUMXSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human His6 or GST-tagged SIRT1 after 10 mins by Dixon plot analysis in presence of beta-NAD
Measurement: IC50 = 12570 nM (pChEMBL 4.900000095367432)
Descriptors: MW 612.8, ALogP 1.76, HBA 6, HBD 6, PSA 171.52, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(C)=O)C(N)=O
InChIKey: LQDYKRVCSGDJJM-DTXPUJKBSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His6-tagged SIRT3 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 638.84, ALogP 2.27, HBA 6, HBD 6, PSA 171.52, QED 0.1
Compound (SMILES): CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](CNC(C)=O)C(N)=O
InChIKey: PXAOMJUHRZSTKS-UFYCRDLUSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His6-tagged SIRT3 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 543.69, ALogP -1.5, HBA 7, HBD 7, PSA 200.62, QED 0.08
Compound (SMILES): O=C(Nc1cnccn1)Nc1cccc2c1C1CC3(CCN1C2=O)SCCS3
InChIKey: AKKQLMPWVUMKJQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 413.53, ALogP 3.59, HBA 6, HBD 2, PSA 87.22, QED 0.78
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4cnccn4)c3[C@@H]2C1
InChIKey: VRSPGAKIMFTTJM-RISCZKNCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 353.38, ALogP 2.43, HBA 5, HBD 2, PSA 96.45, QED 0.88
Compound (SMILES): O=C1CCN2C(=O)c3cccc(NC(=O)Nc4cnccn4)c3C2C1
InChIKey: NLMVAZXUBGKOGT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 337.34, ALogP 1.98, HBA 5, HBD 2, PSA 104.29, QED 0.87
Compound (SMILES): O=C(Nc1cnccn1)Nc1cccc2c1[C@@H]1C[C@H](O)CCN1C2=O
InChIKey: PFDVIMSWMQLRQB-MFKMUULPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 339.36, ALogP 1.77, HBA 5, HBD 3, PSA 107.45, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)OCCO4)n1
InChIKey: YTFLYBIUUKGWSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 3.07, HBA 5, HBD 2, PSA 92.79, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)SCCS4)n1
InChIKey: KQAFBGACEQEEQY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.57, ALogP 4.5, HBA 5, HBD 2, PSA 74.33, QED 0.74
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4cccc(C)n4)c3[C@@H]2C1
InChIKey: AADURANVKBMRSS-CJNGLKHVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 366.42, ALogP 3.34, HBA 4, HBD 2, PSA 83.56, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc3c2[C@@H]2C[C@H](O)CCN2C3=O)n1
InChIKey: WRGCIIZAMUATHO-DOMZBBRYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.39, ALogP 2.69, HBA 4, HBD 3, PSA 94.56, QED 0.77
Compound (SMILES): COc1cc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)OCCO4)nc2ccccc12
InChIKey: LJSYPHPOBXVOMW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.49, ALogP 3.92, HBA 6, HBD 2, PSA 102.02, QED 0.61
Compound (SMILES): COc1cc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)SCCS4)nc2ccccc12
InChIKey: ILYPBAUFVJZCHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.63, ALogP 5.35, HBA 6, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): COc1cc(NC(=O)Nc2cccc3c2[C@@H]2C[C@H](OC)CCN2C3=O)nc2ccccc12
InChIKey: MCDDSXAEWCHNQW-KUHUBIRLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 432.48, ALogP 4.19, HBA 5, HBD 2, PSA 92.79, QED 0.64
Compound (SMILES): COc1cc(NC(=O)Nc2cccc3c2[C@@H]2C[C@H](O)CCN2C3=O)nc2ccccc12
InChIKey: ITGLTDQKVCYKND-ACJLOTCBSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 418.45, ALogP 3.54, HBA 5, HBD 3, PSA 103.79, QED 0.6
Compound (SMILES): Cc1cccnc1NC(=O)Nc1cccc2c1C1CC3(CCN1C2=O)OCCO3
InChIKey: SGLFNEQEJCBMII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 394.43, ALogP 3.07, HBA 5, HBD 2, PSA 92.79, QED 0.82
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4ncccc4C)c3[C@@H]2C1
InChIKey: VZHXSJJDXKRQMN-CJNGLKHVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 366.42, ALogP 3.34, HBA 4, HBD 2, PSA 83.56, QED 0.87