lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: IDZNQQYUSYPESR-RIYZIHGNSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 455.47, ALogP 5.12, HBA 6, HBD 1, PSA 115.33, QED 0.31
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(/C=C/c4ccccc4)cc3c2=O)cc1
InChIKey: YAFQLVVRTOWGQM-DBJUCQNNSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 515.53, ALogP 6.33, HBA 6, HBD 1, PSA 115.33, QED 0.15
Compound (SMILES): COC(=O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(OC)cc3c2=O)cc1
InChIKey: GFSBACWRDYBAJK-AWNIVKPZSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 457.44, ALogP 4.26, HBA 8, HBD 0, PSA 113.56, QED 0.24
Compound (SMILES): COc1cccc(/C=C/c2nc3ccc(OC)cc3c(=O)n2-c2ccc(C(=O)O)cc2)c1
InChIKey: NCIFKAOZYHETRY-AWNIVKPZSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 428.44, ALogP 4.27, HBA 6, HBD 1, PSA 90.65, QED 0.49
Compound (SMILES): COC(=O)c1cccc(/C=C/c2nc3ccc(OC)cc3c(=O)n2-c2ccc(C(=O)O)cc2)c1
InChIKey: UEOQWFSGDDLBLM-AWNIVKPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 456.45, ALogP 4.05, HBA 7, HBD 1, PSA 107.72, QED 0.44
Compound (SMILES): CSc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1
InChIKey: YSVMSBUIPSPDLC-OVCLIPMQSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 414.49, ALogP 4.98, HBA 5, HBD 1, PSA 72.19, QED 0.47
Compound (SMILES): N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1
InChIKey: SOLQZDHSHUHUKY-NTEUORMPSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 393.4, ALogP 4.13, HBA 5, HBD 1, PSA 95.98, QED 0.56
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc(OC(F)F)cc3)nc3ccccc3c2=O)cc1
InChIKey: HKBCLLAGNDHRQB-VGOFMYFVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 434.4, ALogP 4.86, HBA 5, HBD 1, PSA 81.42, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1
InChIKey: ZOMJAFZISWWVMJ-VGOFMYFVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1
InChIKey: QSLPWAOQMDEDBC-MDWZMJQESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(I)cc3c2=O)c1
InChIKey: XOBQVSZXUIREJU-JXMROGBWSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 539.29, ALogP 4.77, HBA 6, HBD 1, PSA 115.33, QED 0.22
Compound (SMILES): CC/C(=C\c1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BRSFJRDXVFLOMX-XNTDXEJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing NotchdeltaE assessed as inhibition of notch cleavage by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.39, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC
InChIKey: LYLOTRWTWRZUPT-KEVKATSASA-N
Target: Geranylgeranyl transferase type-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92696
Assay: Competitive type inhibition of RabGGTase (unknown origin) using varying Rab7 as substrate protein and fixed [3H]geranylgeranyl pyrophosphate incubated for 20 mins by scintillation counting assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 582.63, ALogP 7.05, HBA 4, HBD 1, PSA 74.68, QED 0.27
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)c1
InChIKey: WZFZJBLMKXXFQH-VAWYXSNFSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)cc1
InChIKey: ROSLASNGQXLYNJ-SDNWHVSQSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)c1
InChIKey: YJLRQUGTWVZNRR-OUKQBFOZSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc4ccccc4c3)nc3ccccc3c2=O)cc1
InChIKey: BZHUTPPIGZFJFB-MHWRWJLKSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 418.45, ALogP 5.41, HBA 4, HBD 1, PSA 72.19, QED 0.42
Compound (SMILES): COc1ccc2cc(/C=C/c3nc4ccccc4c(=O)n3-c3ccc(C(=O)O)cc3)ccc2c1
InChIKey: RWASLWQKJGIXES-VIZOYTHASA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 448.48, ALogP 5.42, HBA 5, HBD 1, PSA 81.42, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc4ccccc34)nc3ccccc3c2=O)cc1
InChIKey: RXTLLNBJPBKVHH-SAPNQHFASA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 418.45, ALogP 5.41, HBA 4, HBD 1, PSA 72.19, QED 0.42
Compound (SMILES): COc1ccccc1-n1c(/C=C/c2cccnc2)nc2ccc(I)cc2c1=O
InChIKey: CDEPFBOADPQNNG-DHZHZOJOSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 481.29, ALogP 4.56, HBA 5, HBD 0, PSA 57.01, QED 0.4
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: CLMUJDJFMCAVDV-XNTDXEJSSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 368.39, ALogP 4.25, HBA 4, HBD 1, PSA 72.19, QED 0.58
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1
InChIKey: FJNDONBFGMVFMC-OVCLIPMQSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 398.42, ALogP 4.26, HBA 5, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): COc1cccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)c1
InChIKey: ZZOJKBVNKSLMJV-NTEUORMPSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.42, ALogP 4.26, HBA 5, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): COc1ccccc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1
InChIKey: YAGOGGKRKVPLQS-NTCAYCPXSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.42, ALogP 4.26, HBA 5, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccnc3)nc3ccc(I)cc3c2=O)cc1
InChIKey: KFRHIFMJBBRWCK-XCVCLJGOSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495.28, ALogP 4.25, HBA 5, HBD 1, PSA 85.08, QED 0.43
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3cccnc3)nc3ccc(I)cc3c2=O)c1
InChIKey: YORHQLZAHABKTK-RMKNXTFCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495.28, ALogP 4.25, HBA 5, HBD 1, PSA 85.08, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIKey: MSHQFDKNDZQDDH-VGOFMYFVSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 436.39, ALogP 5.27, HBA 4, HBD 1, PSA 72.19, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIKey: JEMKIWNHLLSANA-MDWZMJQESA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 436.39, ALogP 5.27, HBA 4, HBD 1, PSA 72.19, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc(O)cc3)nc3ccccc3c2=O)cc1
InChIKey: MDOFFYPSLKIDGH-VGOFMYFVSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 384.39, ALogP 3.96, HBA 5, HBD 2, PSA 92.42, QED 0.56
Compound (SMILES): COc1ccccc1-n1c(/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc2c1=O
InChIKey: ZZPBFUMULMNIMG-CCEZHUSRSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.41, ALogP 4.47, HBA 6, HBD 0, PSA 87.26, QED 0.36
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc(O)c3)nc3ccccc3c2=O)cc1
InChIKey: QJWWXLYAPVWUPJ-MDWZMJQESA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 384.39, ALogP 3.96, HBA 5, HBD 2, PSA 92.42, QED 0.56
Compound (SMILES): Cc1cccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)c1
InChIKey: WCGHOVBNFXEYNJ-NTEUORMPSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 382.42, ALogP 4.56, HBA 4, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): Cc1ccccc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1
InChIKey: HMGAUNPDAMDQHH-NTCAYCPXSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 382.42, ALogP 4.56, HBA 4, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(Cl)cc3c2=O)cc1
InChIKey: UEFQOMDIKWXOOK-NYYWCZLTSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.83, ALogP 4.82, HBA 6, HBD 1, PSA 115.33, QED 0.35
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3cc(Cl)ccc3c2=O)cc1
InChIKey: YQEZAHMBNWQPGT-NYYWCZLTSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 447.83, ALogP 4.82, HBA 6, HBD 1, PSA 115.33, QED 0.35
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(F)cc3c2=O)cc1
InChIKey: QGGFOIODGFERBM-NYYWCZLTSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 431.38, ALogP 4.3, HBA 6, HBD 1, PSA 115.33, QED 0.37
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(Br)cc3c2=O)cc1
InChIKey: ASHQLYIIPSCOCR-NYYWCZLTSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 492.29, ALogP 4.93, HBA 6, HBD 1, PSA 115.33, QED 0.31
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(I)cc3c2=O)cc1
InChIKey: DKRKUZQTJLPPTN-NYYWCZLTSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 539.29, ALogP 4.77, HBA 6, HBD 1, PSA 115.33, QED 0.22
Compound (SMILES): Cc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: TYUCUCMQIPGMAW-WUXMJOGZSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.42, ALogP 4.47, HBA 6, HBD 1, PSA 115.33, QED 0.37
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cc3c2=O)cc1
InChIKey: KGHVTRAMVPYKQZ-CXUHLZMHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.49, ALogP 5.83, HBA 6, HBD 1, PSA 115.33, QED 0.24
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3cc4ccccc4cc3c2=O)cc1
InChIKey: ZEEHOJSQWZGUDC-MDWZMJQESA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.45, ALogP 5.32, HBA 6, HBD 1, PSA 115.33, QED 0.21
Compound (SMILES): CCCc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: IDZNQQYUSYPESR-RIYZIHGNSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 455.47, ALogP 5.12, HBA 6, HBD 1, PSA 115.33, QED 0.31
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(/C=C/c4ccccc4)cc3c2=O)cc1
InChIKey: YAFQLVVRTOWGQM-DBJUCQNNSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 515.53, ALogP 6.33, HBA 6, HBD 1, PSA 115.33, QED 0.15
Compound (SMILES): COC(=O)c1cccc(/C=C/c2nc3ccc(OC)cc3c(=O)n2-c2ccc(C(=O)O)cc2)c1
InChIKey: UEOQWFSGDDLBLM-AWNIVKPZSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 456.45, ALogP 4.05, HBA 7, HBD 1, PSA 107.72, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc(OC(F)F)cc3)nc3ccccc3c2=O)cc1
InChIKey: HKBCLLAGNDHRQB-VGOFMYFVSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 434.4, ALogP 4.86, HBA 5, HBD 1, PSA 81.42, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1
InChIKey: ZOMJAFZISWWVMJ-VGOFMYFVSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1
InChIKey: QSLPWAOQMDEDBC-MDWZMJQESA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(I)cc3c2=O)c1
InChIKey: XOBQVSZXUIREJU-JXMROGBWSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 539.29, ALogP 4.77, HBA 6, HBD 1, PSA 115.33, QED 0.22
Compound (SMILES): CC/C(=C\c1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BRSFJRDXVFLOMX-XNTDXEJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production by luciferase reporter gene assay
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 407.39, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)/C=C/c1ccco1)C2)C(=O)O)c1cccs1
InChIKey: WHGBQVUQKROPLI-QWNKOJSDSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 562.43, ALogP 3.86, HBA 6, HBD 3, PSA 128.95, QED 0.36
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccccc1)C2)C(=O)O)c1cccs1
InChIKey: DIRSGZLYFCLEDL-SFHVURJKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 546.43, ALogP 3.87, HBA 5, HBD 3, PSA 115.81, QED 0.42
Compound (SMILES): Cc1ccccc1C(=O)N1CCc2c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)c3cccs3)C(=O)O)c2Cl)C1
InChIKey: GUXYQKMGUHCFDG-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 560.46, ALogP 4.17, HBA 5, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): Cc1cccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)c4cccs4)C(=O)O)c3Cl)C2)c1
InChIKey: VOAJYNCTUMVQQJ-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 560.46, ALogP 4.17, HBA 5, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)c4cccs4)C(=O)O)c3Cl)C2)cc1
InChIKey: UHTHCCFWRKLUOC-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 560.46, ALogP 4.17, HBA 5, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cccc(Cl)c1)C2)C(=O)O)c1cccs1
InChIKey: PBWGNAKIFNSLLR-SFHVURJKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 580.88, ALogP 4.52, HBA 5, HBD 3, PSA 115.81, QED 0.38
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)c1cccs1
InChIKey: OSHCCAHIHYVBQE-SFHVURJKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 580.88, ALogP 4.52, HBA 5, HBD 3, PSA 115.81, QED 0.38
Compound (SMILES): NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O
InChIKey: MGUXSJCFRWRPFY-HNNXBMFYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.74, ALogP 2.99, HBA 4, HBD 3, PSA 112.73, QED 0.62
Compound (SMILES): CC(=O)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O
InChIKey: LFNWSXGKAAHEMT-KRWDZBQOSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 512.78, ALogP 3.16, HBA 4, HBD 3, PSA 115.81, QED 0.55
Compound (SMILES): O=C(N[C@@H](CNC(=O)C1CCCCC1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2
InChIKey: PAOXPBIXQUNYMI-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 580.9, ALogP 4.72, HBA 4, HBD 3, PSA 115.81, QED 0.44
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)c1ccccc1
InChIKey: WVTSKZKNRPBXCK-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 574.85, ALogP 4.46, HBA 4, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)c1ccco1
InChIKey: ZKMPUIRFXLMIMW-SFHVURJKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 564.81, ALogP 4.05, HBA 5, HBD 3, PSA 128.95, QED 0.4
Compound (SMILES): CC/C(=C\c1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BRSFJRDXVFLOMX-XNTDXEJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 42 production by luciferase reporter gene assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.39, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)c1cccs1
InChIKey: OSHCCAHIHYVBQE-SFHVURJKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 580.88, ALogP 4.52, HBA 5, HBD 3, PSA 115.81, QED 0.38
Compound (SMILES): CC/C(=C\c1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BRSFJRDXVFLOMX-XNTDXEJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing NotchdeltaE assessed as inhibition of notch cleavage by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.39, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CC/C(=C\c1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BRSFJRDXVFLOMX-XNTDXEJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production by luciferase reporter gene assay
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 407.39, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CC/C(=C\c1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BRSFJRDXVFLOMX-XNTDXEJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 42 production by luciferase reporter gene assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.39, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CC/C(=C\c1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BRSFJRDXVFLOMX-XNTDXEJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing NotchdeltaE assessed as inhibition of notch cleavage by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.39, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CC/C(=C\c1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BRSFJRDXVFLOMX-XNTDXEJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production by luciferase reporter gene assay
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 407.39, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CC/C(=C\c1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BRSFJRDXVFLOMX-XNTDXEJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 42 production by luciferase reporter gene assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.39, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CC/C(=C\c1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BRSFJRDXVFLOMX-XNTDXEJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing NotchdeltaE assessed as inhibition of notch cleavage by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.39, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CC/C(=C\c1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BRSFJRDXVFLOMX-XNTDXEJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production by luciferase reporter gene assay
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 407.39, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CC/C(=C\c1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BRSFJRDXVFLOMX-XNTDXEJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 42 production by luciferase reporter gene assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.39, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CC/C(=C\c1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BRSFJRDXVFLOMX-XNTDXEJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing NotchdeltaE assessed as inhibition of notch cleavage by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.39, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Selectivity interaction (Ambit KINOMEscan) EUB0000050b MAPK11
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Selectivity interaction (KINOMEscan kinase binding assays (Eurofins)) EUB0000050b MAPK11
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Selectivity interaction (Ambit KINOMEscan) EUB0000050b MAPK12
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Selectivity interaction (KINOMEscan kinase binding assays (Eurofins)) EUB0000050b MAPK12
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Selectivity interaction (Ambit KINOMEscan) EUB0000050b MAPK13
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Selectivity interaction (KINOMEscan kinase binding assays (Eurofins)) EUB0000050b MAPK13
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Selectivity interaction (Ambit KINOMEscan) EUB0000050b MAPK7
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Selectivity interaction (KINOMEscan kinase binding assays (Eurofins)) EUB0000050b MAPK7
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Selectivity interaction (Ambit KINOMEscan) EUB0000050b MAPK15
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Selectivity interaction (KINOMEscan kinase binding assays (Eurofins)) EUB0000050b MAPK15
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MAK (SINGLE PROTEIN), Homo sapiens
UniProt: P20794
Assay: Selectivity interaction (Ambit KINOMEscan) EUB0000050b MAK
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MAK (SINGLE PROTEIN), Homo sapiens
UniProt: P20794
Assay: Selectivity interaction (KINOMEscan kinase binding assays (Eurofins)) EUB0000050b MAK
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ICK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPZ9
Assay: Selectivity interaction (Ambit KINOMEscan) EUB0000050b ICK
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ICK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPZ9
Assay: Selectivity interaction (KINOMEscan kinase binding assays (Eurofins)) EUB0000050b ICK
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Selectivity interaction (Ambit KINOMEscan) EUB0000050b SRPK1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Selectivity interaction (KINOMEscan kinase binding assays (Eurofins)) EUB0000050b SRPK1
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Selectivity interaction (Ambit KINOMEscan) EUB0000050b SRPK2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Selectivity interaction (KINOMEscan kinase binding assays (Eurofins)) EUB0000050b SRPK2
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: SRSF protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPE1
Assay: Selectivity interaction (Ambit KINOMEscan) EUB0000050b SRPK3
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: SRSF protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPE1
Assay: Selectivity interaction (KINOMEscan kinase binding assays (Eurofins)) EUB0000050b SRPK3
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Selectivity interaction (Ambit KINOMEscan) EUB0000050b AURKC
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Selectivity interaction (KINOMEscan kinase binding assays (Eurofins)) EUB0000050b AURKC
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Selectivity interaction (Ambit KINOMEscan) EUB0000050b AURKB
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Selectivity interaction (KINOMEscan kinase binding assays (Eurofins)) EUB0000050b AURKB
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Selectivity interaction (Ambit KINOMEscan) EUB0000050b STK6
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Selectivity interaction (KINOMEscan kinase binding assays (Eurofins)) EUB0000050b STK6
Measurement: Kd > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Selectivity interaction (KINOMEscan kinase binding assays (Eurofins)) EUB0000050b BUB1
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Selectivity interaction (Ambit KINOMEscan) EUB0000050b CAMKK2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Selectivity interaction (KINOMEscan kinase binding assays (Eurofins)) EUB0000050b CAMKK2
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Selectivity interaction (Ambit KINOMEscan) EUB0000050b CAMKK1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26