lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O
InChIKey: XQCGNURMLWFQJR-ZNDDOCHDSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q64541
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 548.67, ALogP 2.43, HBA 9, HBD 3, PSA 131.75, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: LUVCICBRTVXEPG-IYOYZZHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 530.15, ALogP 9.05, HBA 4, HBD 1, PSA 68.12, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: FPZGGNXBVSTPJU-LLZINOMRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 558.2, ALogP 9.83, HBA 4, HBD 1, PSA 68.12, QED 0.09
Compound (SMILES): CC(C)(Oc1ccc(/C(=N\OCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: PCEHZLUTUPQMDJ-IKEJWENHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 777.74, ALogP 10.06, HBA 8, HBD 2, PSA 136.24, QED 0.05
Compound (SMILES): CC(C)(Oc1ccc(/C(=N\OCCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: BQKOQUVPGBWGBP-DWVZYKQZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 791.77, ALogP 10.45, HBA 8, HBD 2, PSA 136.24, QED 0.05
Compound (SMILES): CC(C)(Oc1ccc(/C(=N\OCCCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: ROPCRYLINXKKFJ-VZPXHUTNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 805.8, ALogP 10.84, HBA 8, HBD 2, PSA 136.24, QED 0.04
Compound (SMILES): CC(C)(Oc1ccc(C(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: ZYVJLSOPEYAJSE-OCEACIFDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 498.88, ALogP 6.27, HBA 8, HBD 1, PSA 157.53, QED 0.21
Compound (SMILES): O=C(CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1coc(-c2ccccc2)n1)N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)O
InChIKey: FEZUJRMBAHUDQP-ZPGRZCPFSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat recombinant GGTase-1 by SDS-PAGE end point assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 762.83, ALogP 4.37, HBA 9, HBD 5, PSA 197.13, QED 0.09
Compound (SMILES): O=C(CNC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)c1coc(-c2ccccc2)n1)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: SZIZPKHQRQEYCR-ZPGRZCPFSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat recombinant GGTase-1 by SDS-PAGE end point assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 762.83, ALogP 4.37, HBA 9, HBD 5, PSA 197.13, QED 0.09
Compound (SMILES): O=C(CNC(=O)c1coc(-c2ccccc2)n1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)O
InChIKey: CASCIOQXOQWQCW-YDAXCOIMSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat recombinant GGTase-1 by SDS-PAGE end point assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 772.86, ALogP 5.65, HBA 8, HBD 4, PSA 168.45, QED 0.09
Compound (SMILES): CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)CCc1ccccn1
InChIKey: XTWPUBVVNIJMOQ-KVBYWJEESA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat recombinant GGTase-1 by SDS-PAGE end point assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 741.94, ALogP 3.95, HBA 8, HBD 6, PSA 198.09, QED 0.06
Compound (SMILES): CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)CCc1ccccn1
InChIKey: BEOJGBMJLYVUHG-IGMOWHQGSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat recombinant GGTase-1 by SDS-PAGE end point assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 767.97, ALogP 4.93, HBA 8, HBD 6, PSA 189.64, QED 0.05
Compound (SMILES): CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)CCc1ccccn1
InChIKey: KGRSUMUKTYCXCP-IGMOWHQGSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat recombinant GGTase-1 by SDS-PAGE end point assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 751.97, ALogP 5.22, HBA 7, HBD 5, PSA 169.41, QED 0.06
Compound (SMILES): CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)CN(C)CCc1ccccn1
InChIKey: DVGMHJCTTBZAAP-RHNUXINZSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat recombinant GGTase-1 by SDS-PAGE end point assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 695.91, ALogP 4.53, HBA 7, HBD 5, PSA 152.34, QED 0.08
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccccc1
InChIKey: QHBYZNVTKTTXMS-BOPFTXTBSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.43, ALogP 1.96, HBA 6, HBD 2, PSA 75.19, QED 0.59
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc2c(c1)OCO2
InChIKey: DEENVJLZCAERPT-PXNMLYILSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.44, ALogP 1.69, HBA 8, HBD 2, PSA 93.65, QED 0.54
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc2c(c1)OCC2
InChIKey: FTFATIYAGQBZNZ-ZDLGFXPLSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.47, ALogP 1.9, HBA 7, HBD 2, PSA 84.42, QED 0.55
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc2c(c1)OCCO2
InChIKey: BGRIGYBFPYMUJC-YVLHZVERSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.47, ALogP 1.73, HBA 8, HBD 2, PSA 93.65, QED 0.53
Compound (SMILES): COc1ccc(CNCCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1
InChIKey: GMXFIDMOINTTLP-WQRHYEAKSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.46, ALogP 1.97, HBA 7, HBD 2, PSA 84.42, QED 0.54
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc([N+](=O)[O-])cc1
InChIKey: KABCWHGVLPUOKP-YVLHZVERSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.43, ALogP 1.87, HBA 8, HBD 2, PSA 118.33, QED 0.3
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc(Cl)cc1
InChIKey: NEFDGBYIVWXVMI-YVLHZVERSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.88, ALogP 2.62, HBA 6, HBD 2, PSA 75.19, QED 0.56
Compound (SMILES): COc1cc(CNCCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc(OC)c1OC
InChIKey: WPMMAGYQFPUGFU-MFOYZWKCSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.51, ALogP 1.99, HBA 9, HBD 2, PSA 102.88, QED 0.43
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCN.Cl
InChIKey: RKFPRUVXFJLWFY-OTUCAILMSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.31, ALogP 0.13, HBA 6, HBD 2, PSA 89.18, QED 0.77
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccccc1
InChIKey: KXFRGMJOUGKRIA-HOCVSBDUSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.42, ALogP 2.29, HBA 6, HBD 1, PSA 75.52, QED 0.49
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc2c(c1)OCO2
InChIKey: TZZQSURAGPGEIF-OCMAHPOISA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.43, ALogP 2.02, HBA 8, HBD 1, PSA 93.98, QED 0.45
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc2c(c1)OCC2
InChIKey: YHQGJWIKCWOSGF-OTGDHLJYSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.45, ALogP 2.23, HBA 7, HBD 1, PSA 84.75, QED 0.46
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc2c(c1)OCCO2
InChIKey: UBZKQJNEULNQDI-IDIIENHSSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.45, ALogP 2.06, HBA 8, HBD 1, PSA 93.98, QED 0.44
Compound (SMILES): COc1ccc(/C=N/CCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1
InChIKey: HYZCCPWOMHLGOG-WJBQSONESA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.44, ALogP 2.3, HBA 7, HBD 1, PSA 84.75, QED 0.45
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: GCALWFPYGHRAMO-AUQONHRFSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.41, ALogP 2.2, HBA 8, HBD 1, PSA 118.66, QED 0.25
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc(Cl)cc1
InChIKey: AFWGTQNLSWWEGI-QYWMOJRTSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.86, ALogP 2.95, HBA 6, HBD 1, PSA 75.52, QED 0.47
Compound (SMILES): COc1cc(/C=N/CCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc(OC)c1OC
InChIKey: DFAOFJULTLAWFO-YDNJPRRHSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.49, ALogP 2.32, HBA 9, HBD 1, PSA 103.21, QED 0.36
Compound (SMILES): COc1c(CC(C)O)c2c3c(CC(C)O)c(OC)c(=O)c4c(O)cc5c(c6c(cc(O)c(c1=O)c62)OCO5)c43
InChIKey: DGAZLNHJYDOWLG-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of human GST tagged Tcf4/beta catenin interaction after 2 hrs using fluorescent AP Attophos substrate by ELISA analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 534.52, ALogP 2.9, HBA 10, HBD 4, PSA 151.98, QED 0.19
Compound (SMILES): c1ccc(C(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1
InChIKey: HIAHXCOPTVPERH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.61, ALogP 6.23, HBA 2, HBD 0, PSA 6.48, QED 0.34
Compound (SMILES): c1ccc(C(CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1
InChIKey: CLZJJBZJUIWHJT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.64, ALogP 6.62, HBA 2, HBD 0, PSA 6.48, QED 0.3
Compound (SMILES): c1ccc(C(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1
InChIKey: MICPQZJRSOUTGV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 460.67, ALogP 7.01, HBA 2, HBD 0, PSA 6.48, QED 0.27
Compound (SMILES): c1ccc(C(CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1
InChIKey: MSMMXPDNAAWHBC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.69, ALogP 7.4, HBA 2, HBD 0, PSA 6.48, QED 0.22
Compound (SMILES): c1ccc(C(CCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1
InChIKey: PIRRXQFOIGSAFB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 488.72, ALogP 7.79, HBA 2, HBD 0, PSA 6.48, QED 0.2
Compound (SMILES): O=C(C(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: GNGAFWNGMQIIFB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.59, ALogP 5.75, HBA 2, HBD 0, PSA 23.55, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: FKWZDKIRRVEHMG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta40 production by LPECL assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 493.73, ALogP 9.52, HBA 3, HBD 1, PSA 51.46, QED 0.16
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)n1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: ALURQDLDAQYDME-MDZDMXLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta40 production by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 505.7, ALogP 8.94, HBA 4, HBD 1, PSA 68.53, QED 0.14
Compound (SMILES): CCCCCCCCCC(=O)n1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: MBFCSZHWXHFCGE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta40 production by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 395.5, ALogP 6.04, HBA 4, HBD 1, PSA 68.53, QED 0.4
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)n1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: ALURQDLDAQYDME-KTKRTIGZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta40 production by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 505.7, ALogP 8.94, HBA 4, HBD 1, PSA 68.53, QED 0.14
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)n3c4ccccc4c4ccc(OCC(=O)O)cc43)cccc12
InChIKey: YCQSFWKWOPQDGY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta40 production by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 474.54, ALogP 4.71, HBA 6, HBD 1, PSA 88.84, QED 0.38
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)n3c4ccccc4c4ccc(OCC(=O)O)cc43)cc2)cc1
InChIKey: RKRSTYBMLMQCOQ-QVIHXGFCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta40 production by LPECL assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 528.59, ALogP 5.98, HBA 8, HBD 1, PSA 113.56, QED 0.25
Compound (SMILES): N#Cc1ccccc1-c1ccc(Cn2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: RPUBEQJPWNAZHS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta40 production by LPECL assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 432.48, ALogP 5.84, HBA 4, HBD 1, PSA 75.25, QED 0.37
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(Cc3cccc(C4(C(F)(F)F)N=N4)c3)c2c1
InChIKey: SDBMDFMLMZZFKS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta40 production by LPECL assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 439.39, ALogP 5.49, HBA 5, HBD 1, PSA 76.18, QED 0.43
Compound (SMILES): CCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: LYSKVYSDVYJIDE-VYIQYICTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta40 production by LPECL assay
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 445.99, ALogP 6.71, HBA 4, HBD 1, PSA 68.12, QED 0.21
Compound (SMILES): CCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: QTROUJIBFDFRNX-COOPMVRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta40 production by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.01, ALogP 7.1, HBA 4, HBD 1, PSA 68.12, QED 0.19
Compound (SMILES): CCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: FPLMGZMGZIEFFE-GNVQSUKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta40 production by LPECL assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 474.04, ALogP 7.49, HBA 4, HBD 1, PSA 68.12, QED 0.17
Compound (SMILES): CCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: CMIKLUHYLOUCAS-BXVZCJGGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta40 production by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 488.07, ALogP 7.88, HBA 4, HBD 1, PSA 68.12, QED 0.15
Compound (SMILES): CCCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: CFNDLQPDRGJWGW-QVTSOHHYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta40 production by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 502.1, ALogP 8.27, HBA 4, HBD 1, PSA 68.12, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: LUVCICBRTVXEPG-IYOYZZHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta40 production by LPECL assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 530.15, ALogP 9.05, HBA 4, HBD 1, PSA 68.12, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: FPZGGNXBVSTPJU-LLZINOMRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta40 production by LPECL assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 558.2, ALogP 9.83, HBA 4, HBD 1, PSA 68.12, QED 0.09
Compound (SMILES): CC(C)(Oc1ccc(/C(=N\OCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: PCEHZLUTUPQMDJ-IKEJWENHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta40 production by LPECL assay
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 777.74, ALogP 10.06, HBA 8, HBD 2, PSA 136.24, QED 0.05
Compound (SMILES): CC(C)(Oc1ccc(/C(=N\OCCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: BQKOQUVPGBWGBP-DWVZYKQZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta40 production by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 791.77, ALogP 10.45, HBA 8, HBD 2, PSA 136.24, QED 0.05
Compound (SMILES): CC(C)(Oc1ccc(/C(=N\OCCCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: ROPCRYLINXKKFJ-VZPXHUTNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta40 production by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 805.8, ALogP 10.84, HBA 8, HBD 2, PSA 136.24, QED 0.04
Compound (SMILES): CC(C)(Oc1ccc(C(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: ZYVJLSOPEYAJSE-OCEACIFDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta40 production by LPECL assay
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 498.88, ALogP 6.27, HBA 8, HBD 1, PSA 157.53, QED 0.21
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccccc1
InChIKey: QHBYZNVTKTTXMS-BOPFTXTBSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.43, ALogP 1.96, HBA 6, HBD 2, PSA 75.19, QED 0.59
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc2c(c1)OCO2
InChIKey: DEENVJLZCAERPT-PXNMLYILSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.44, ALogP 1.69, HBA 8, HBD 2, PSA 93.65, QED 0.54
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc2c(c1)OCC2
InChIKey: FTFATIYAGQBZNZ-ZDLGFXPLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.47, ALogP 1.9, HBA 7, HBD 2, PSA 84.42, QED 0.55
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc2c(c1)OCCO2
InChIKey: BGRIGYBFPYMUJC-YVLHZVERSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.47, ALogP 1.73, HBA 8, HBD 2, PSA 93.65, QED 0.53
Compound (SMILES): COc1ccc(CNCCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1
InChIKey: GMXFIDMOINTTLP-WQRHYEAKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.46, ALogP 1.97, HBA 7, HBD 2, PSA 84.42, QED 0.54
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc([N+](=O)[O-])cc1
InChIKey: KABCWHGVLPUOKP-YVLHZVERSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.43, ALogP 1.87, HBA 8, HBD 2, PSA 118.33, QED 0.3
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc(Cl)cc1
InChIKey: NEFDGBYIVWXVMI-YVLHZVERSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.88, ALogP 2.62, HBA 6, HBD 2, PSA 75.19, QED 0.56
Compound (SMILES): COc1cc(CNCCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc(OC)c1OC
InChIKey: WPMMAGYQFPUGFU-MFOYZWKCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.51, ALogP 1.99, HBA 9, HBD 2, PSA 102.88, QED 0.43
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCN.Cl
InChIKey: RKFPRUVXFJLWFY-OTUCAILMSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.31, ALogP 0.13, HBA 6, HBD 2, PSA 89.18, QED 0.77
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccccc1
InChIKey: KXFRGMJOUGKRIA-HOCVSBDUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.42, ALogP 2.29, HBA 6, HBD 1, PSA 75.52, QED 0.49
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc2c(c1)OCO2
InChIKey: TZZQSURAGPGEIF-OCMAHPOISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.43, ALogP 2.02, HBA 8, HBD 1, PSA 93.98, QED 0.45
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc2c(c1)OCC2
InChIKey: YHQGJWIKCWOSGF-OTGDHLJYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.45, ALogP 2.23, HBA 7, HBD 1, PSA 84.75, QED 0.46
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc2c(c1)OCCO2
InChIKey: UBZKQJNEULNQDI-IDIIENHSSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.45, ALogP 2.06, HBA 8, HBD 1, PSA 93.98, QED 0.44
Compound (SMILES): COc1ccc(/C=N/CCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1
InChIKey: HYZCCPWOMHLGOG-WJBQSONESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.44, ALogP 2.3, HBA 7, HBD 1, PSA 84.75, QED 0.45
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: GCALWFPYGHRAMO-AUQONHRFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.41, ALogP 2.2, HBA 8, HBD 1, PSA 118.66, QED 0.25
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc(Cl)cc1
InChIKey: AFWGTQNLSWWEGI-QYWMOJRTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.86, ALogP 2.95, HBA 6, HBD 1, PSA 75.52, QED 0.47
Compound (SMILES): COc1cc(/C=N/CCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc(OC)c1OC
InChIKey: DFAOFJULTLAWFO-YDNJPRRHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.49, ALogP 2.32, HBA 9, HBD 1, PSA 103.21, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: FKWZDKIRRVEHMG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 493.73, ALogP 9.52, HBA 3, HBD 1, PSA 51.46, QED 0.16
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)n1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: ALURQDLDAQYDME-MDZDMXLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 505.7, ALogP 8.94, HBA 4, HBD 1, PSA 68.53, QED 0.14
Compound (SMILES): CCCCCCCCCC(=O)n1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: MBFCSZHWXHFCGE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.5, ALogP 6.04, HBA 4, HBD 1, PSA 68.53, QED 0.4
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)n1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: ALURQDLDAQYDME-KTKRTIGZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 505.7, ALogP 8.94, HBA 4, HBD 1, PSA 68.53, QED 0.14
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)n3c4ccccc4c4ccc(OCC(=O)O)cc43)cccc12
InChIKey: YCQSFWKWOPQDGY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 474.54, ALogP 4.71, HBA 6, HBD 1, PSA 88.84, QED 0.38
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)n3c4ccccc4c4ccc(OCC(=O)O)cc43)cc2)cc1
InChIKey: RKRSTYBMLMQCOQ-QVIHXGFCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 528.59, ALogP 5.98, HBA 8, HBD 1, PSA 113.56, QED 0.25
Compound (SMILES): N#Cc1ccccc1-c1ccc(Cn2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: RPUBEQJPWNAZHS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 432.48, ALogP 5.84, HBA 4, HBD 1, PSA 75.25, QED 0.37
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(Cc3cccc(C4(C(F)(F)F)N=N4)c3)c2c1
InChIKey: SDBMDFMLMZZFKS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 439.39, ALogP 5.49, HBA 5, HBD 1, PSA 76.18, QED 0.43
Compound (SMILES): CCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: LYSKVYSDVYJIDE-VYIQYICTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 445.99, ALogP 6.71, HBA 4, HBD 1, PSA 68.12, QED 0.21
Compound (SMILES): CCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: QTROUJIBFDFRNX-COOPMVRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.01, ALogP 7.1, HBA 4, HBD 1, PSA 68.12, QED 0.19
Compound (SMILES): CCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: FPLMGZMGZIEFFE-GNVQSUKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 474.04, ALogP 7.49, HBA 4, HBD 1, PSA 68.12, QED 0.17
Compound (SMILES): CCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: CMIKLUHYLOUCAS-BXVZCJGGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 488.07, ALogP 7.88, HBA 4, HBD 1, PSA 68.12, QED 0.15
Compound (SMILES): CCCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: CFNDLQPDRGJWGW-QVTSOHHYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 502.1, ALogP 8.27, HBA 4, HBD 1, PSA 68.12, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: LUVCICBRTVXEPG-IYOYZZHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 530.15, ALogP 9.05, HBA 4, HBD 1, PSA 68.12, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: FPZGGNXBVSTPJU-LLZINOMRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 558.2, ALogP 9.83, HBA 4, HBD 1, PSA 68.12, QED 0.09
Compound (SMILES): CC(C)(Oc1ccc(/C(=N\OCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: PCEHZLUTUPQMDJ-IKEJWENHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 777.74, ALogP 10.06, HBA 8, HBD 2, PSA 136.24, QED 0.05
Compound (SMILES): CC(C)(Oc1ccc(/C(=N\OCCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: BQKOQUVPGBWGBP-DWVZYKQZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 791.77, ALogP 10.45, HBA 8, HBD 2, PSA 136.24, QED 0.05
Compound (SMILES): CC(C)(Oc1ccc(/C(=N\OCCCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: ROPCRYLINXKKFJ-VZPXHUTNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 > 32600 nM (pChEMBL 4.486999988555908)
Descriptors: MW 805.8, ALogP 10.84, HBA 8, HBD 2, PSA 136.24, QED 0.04
Compound (SMILES): CC(C)(Oc1ccc(C(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: ZYVJLSOPEYAJSE-OCEACIFDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 498.88, ALogP 6.27, HBA 8, HBD 1, PSA 157.53, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: FKWZDKIRRVEHMG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 493.73, ALogP 9.52, HBA 3, HBD 1, PSA 51.46, QED 0.16
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)n1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: ALURQDLDAQYDME-MDZDMXLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 505.7, ALogP 8.94, HBA 4, HBD 1, PSA 68.53, QED 0.14
Compound (SMILES): CCCCCCCCCC(=O)n1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: MBFCSZHWXHFCGE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.5, ALogP 6.04, HBA 4, HBD 1, PSA 68.53, QED 0.4
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)n1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: ALURQDLDAQYDME-KTKRTIGZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 505.7, ALogP 8.94, HBA 4, HBD 1, PSA 68.53, QED 0.14
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)n3c4ccccc4c4ccc(OCC(=O)O)cc43)cccc12
InChIKey: YCQSFWKWOPQDGY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 474.54, ALogP 4.71, HBA 6, HBD 1, PSA 88.84, QED 0.38
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)n3c4ccccc4c4ccc(OCC(=O)O)cc43)cc2)cc1
InChIKey: RKRSTYBMLMQCOQ-QVIHXGFCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 528.59, ALogP 5.98, HBA 8, HBD 1, PSA 113.56, QED 0.25
Compound (SMILES): N#Cc1ccccc1-c1ccc(Cn2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: RPUBEQJPWNAZHS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 432.48, ALogP 5.84, HBA 4, HBD 1, PSA 75.25, QED 0.37
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(Cc3cccc(C4(C(F)(F)F)N=N4)c3)c2c1
InChIKey: SDBMDFMLMZZFKS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 439.39, ALogP 5.49, HBA 5, HBD 1, PSA 76.18, QED 0.43
Compound (SMILES): CCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: LYSKVYSDVYJIDE-VYIQYICTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 445.99, ALogP 6.71, HBA 4, HBD 1, PSA 68.12, QED 0.21
Compound (SMILES): CCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: QTROUJIBFDFRNX-COOPMVRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.01, ALogP 7.1, HBA 4, HBD 1, PSA 68.12, QED 0.19
Compound (SMILES): CCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: FPLMGZMGZIEFFE-GNVQSUKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 474.04, ALogP 7.49, HBA 4, HBD 1, PSA 68.12, QED 0.17
Compound (SMILES): CCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: CMIKLUHYLOUCAS-BXVZCJGGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 488.07, ALogP 7.88, HBA 4, HBD 1, PSA 68.12, QED 0.15
Compound (SMILES): CCCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: CFNDLQPDRGJWGW-QVTSOHHYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 502.1, ALogP 8.27, HBA 4, HBD 1, PSA 68.12, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: LUVCICBRTVXEPG-IYOYZZHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 530.15, ALogP 9.05, HBA 4, HBD 1, PSA 68.12, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: FPZGGNXBVSTPJU-LLZINOMRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 558.2, ALogP 9.83, HBA 4, HBD 1, PSA 68.12, QED 0.09
Compound (SMILES): CC(C)(Oc1ccc(/C(=N\OCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: PCEHZLUTUPQMDJ-IKEJWENHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 777.74, ALogP 10.06, HBA 8, HBD 2, PSA 136.24, QED 0.05
Compound (SMILES): CC(C)(Oc1ccc(/C(=N\OCCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: BQKOQUVPGBWGBP-DWVZYKQZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 791.77, ALogP 10.45, HBA 8, HBD 2, PSA 136.24, QED 0.05
Compound (SMILES): CC(C)(Oc1ccc(/C(=N\OCCCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: ROPCRYLINXKKFJ-VZPXHUTNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 805.8, ALogP 10.84, HBA 8, HBD 2, PSA 136.24, QED 0.04
Compound (SMILES): CC(C)(Oc1ccc(C(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: ZYVJLSOPEYAJSE-OCEACIFDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 498.88, ALogP 6.27, HBA 8, HBD 1, PSA 157.53, QED 0.21
Compound (SMILES): c1ccc(C(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1
InChIKey: HIAHXCOPTVPERH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54290
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.61, ALogP 6.23, HBA 2, HBD 0, PSA 6.48, QED 0.34