lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: OMQKMJJDKHVGCK-LFCSJMILSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity was measured on porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 685.96, ALogP 4.4, HBA 9, HBD 4, PSA 146.88, QED 0.19
Compound (SMILES): COc1cc(/C=C/c2ccc(N)cc2)cc(OC)c1
InChIKey: LGVZJSLFOMGJOS-ONEGZZNKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 309.74 nM (pChEMBL 6.510000228881836)
Descriptors: MW 255.32, ALogP 3.46, HBA 3, HBD 1, PSA 44.48, QED 0.67
Compound (SMILES): Cc1cc2c(cc1Sc1ncc(C(=O)O)s1)C(C)(C)CCC2(C)C
InChIKey: MFXZCSFIVCAYBX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activation of Retinoid X receptor RXR gamma
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 361.53, ALogP 5.65, HBA 4, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccccc2)s1
InChIKey: KMHHAGQMYNMKGL-RVDMUPIBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 365.5, ALogP 4.45, HBA 4, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): N=C(N)c1cccc(/C=C2/CCCC/C(=C/c3cccc(C(=N)N)c3)C2=O)c1
InChIKey: PHAIUFIPJBFOPT-WHYMJUELSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound (isomer) was tested in the absence of light for inhibitory activity against trypsin.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1C#CCN(C)C
InChIKey: HGLUOJRKGJMSNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in C6-glial transfected cell type using [3H]5-CT as radioligand
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 385.47, ALogP 3.92, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3ccccc32)cc1
InChIKey: QDPVGLNUJIYJDL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H] (Arg8)-vasopressin from human vasopressin V2 receptor expressed in CHOK1 cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 7.56 nM (pChEMBL 8.119999885559082)
Descriptors: MW 400.48, ALogP 4.72, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)COc1ccccn1
InChIKey: GLGHTVSPWJNXLJ-KRCBVYEFSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity was measured on porcine pepsin.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 655.86, ALogP 3.3, HBA 9, HBD 4, PSA 156.11, QED 0.23
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ncccn1
InChIKey: LWOMUKMVKQHDJB-KRCBVYEFSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity was measured on porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 686.95, ALogP 3.79, HBA 10, HBD 4, PSA 159.77, QED 0.15
Compound (SMILES): O=C(Nc1ccc(Oc2cncc(Cl)n2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: HIVSPICGTFAUAA-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.65, ALogP 5.18, HBA 5, HBD 2, PSA 101.41, QED 0.57
Compound (SMILES): CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(O[C@H]3CN[C@H](C(=O)O)C3)c2F)c1
InChIKey: VNQPTQBZRMCGSE-SJORKVTESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 568.54, ALogP 2.82, HBA 10, HBD 5, PSA 175.61, QED 0.19
Compound (SMILES): O=C(Nc1ccc(Oc2ncccc2[N+](=O)[O-])cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: GHBRFQMJOTYFCM-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.22, ALogP 5.04, HBA 6, HBD 2, PSA 131.66, QED 0.4
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccc(Cl)s2)s1
InChIKey: ULKBAZWILNDSNA-DHZHZOJOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 405.97, ALogP 5.17, HBA 5, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(OC)s1
InChIKey: CPVVACBPWSHEPT-JXMROGBWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 319.43, ALogP 2.8, HBA 5, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): Nc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1
InChIKey: IQGDLBDLSLTHNQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 161.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 292.34, ALogP 3.02, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Oc2ncccn2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: JTJRREVVYQLVHA-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.21, ALogP 4.53, HBA 5, HBD 2, PSA 101.41, QED 0.65
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(C)s1
InChIKey: UPWOCOQLXHPHGS-YRNVUSSQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]-NE reuptake at Norepinephrine transporter in rat parietal/occipital cortex
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 303.43, ALogP 3.1, HBA 4, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN(C)CCCCCCN(C)C
InChIKey: TXXWBTOATXBWDR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 172.32, ALogP 1.67, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: MZBAYWUYWSFDFV-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.22, ALogP 5.04, HBA 6, HBD 2, PSA 131.66, QED 0.4
Compound (SMILES): O=C(O)c1cccc(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(C(=O)[O-])c2)c1.[Li+]
InChIKey: MERDCNZIYBAXHF-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.24, ALogP 5.31, HBA 3, HBD 3, PSA 103.7, QED 0.51
Compound (SMILES): c1ccc(CNc2nc(-n3ccnc3)nc3ccccc23)cc1
InChIKey: FNTPEBIGZTYDQK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase in human platelet
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 301.35, ALogP 3.43, HBA 5, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): Cc1cc2c(cc1Sc1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIKey: PMHYUNDXKUCCIA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activation of Retinoid X receptor RXR gamma
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 355.5, ALogP 5.59, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CCCc1cc(C2CCC(O)CC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: OPQJUFLWHVVYLE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 467.56, ALogP 4.81, HBA 6, HBD 2, PSA 94.09, QED 0.49
Compound (SMILES): CCCc1cc(-c2ccccc2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: MGGDNQNEQAXVQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 445.52, ALogP 5.46, HBA 5, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O
InChIKey: HPOCGNHBIFZCAN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase enzyme purified from rat liver.
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 276.3, ALogP 0.95, HBA 7, HBD 3, PSA 116.51, QED 0.76
Compound (SMILES): CCCCOc1c(CCC)cc(Cc2cnc(N)nc2N)cc1CCC
InChIKey: OXRGQGLRPYROQW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 356.51, ALogP 4.32, HBA 5, HBD 2, PSA 87.05, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-c2cccc3cccnc23)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: OHPPPRHCTLUFPZ-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.28, ALogP 6.16, HBA 3, HBD 2, PSA 79.29, QED 0.4
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)s1
InChIKey: IFGRWMDBOYKXDU-RMKNXTFCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 323.85, ALogP 3.44, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)c2ccc(O)c(O)c2)cc(CSCc2ccccc2)c1O
InChIKey: SMPHSAOFBCCNMS-DJKKODMXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.51, ALogP 5.04, HBA 7, HBD 3, PSA 110.78, QED 0.19
Compound (SMILES): CCCc1cc(C2CCC(=O)CC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: HXGDAZUUMWWNJY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 465.55, ALogP 5.02, HBA 6, HBD 1, PSA 90.93, QED 0.5
Compound (SMILES): Nc1ncc(Cc2ccc(OCCCc3ccccc3)cc2)c(N)n1
InChIKey: FRAJNIZEYIIIAQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 3044.8 nM (pChEMBL 5.519999980926514)
Descriptors: MW 334.42, ALogP 3.24, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): CCCc1cc(C2CCCCC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: MRLDFFLOSKOQSJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 451.56, ALogP 5.84, HBA 5, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1nccs1
InChIKey: FPMGNJVZWARWBM-DZUOILHNSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity was measured on porcine pepsin.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 691.99, ALogP 4.46, HBA 10, HBD 4, PSA 146.88, QED 0.19
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ncc(CO)n1C
InChIKey: UICFCOFDSWADFQ-ORYMTKCHSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity was measured on porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 718.99, ALogP 3.23, HBA 11, HBD 5, PSA 172.04, QED 0.15
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1OCC
InChIKey: STZJRFWCENXOFU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 332.4, ALogP 2.43, HBA 7, HBD 2, PSA 105.51, QED 0.76
Compound (SMILES): OCCNCCO
InChIKey: ZBCBWPMODOFKDW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 105.14, ALogP -1.44, HBA 3, HBD 3, PSA 52.49, QED 0.38
Compound (SMILES): c1ccc(CNc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: NZWWYUMFUATSTK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase in human platelet
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): c1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: AELMNLIYFALJIR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(I)s1
InChIKey: YQMIBUHKEVGVSE-RMKNXTFCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]-NE reuptake at Norepinephrine transporter in rat parietal/occipital cortex
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.3, ALogP 3.39, HBA 4, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H](Oc2c(F)c(Oc3cccc(C(=O)N(C)C)c3)nc(Oc3cc(C(=N)N)ccc3O)c2F)CN1
InChIKey: GHFFMACRDHXSJW-MSOLQXFVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 585.56, ALogP 3.31, HBA 10, HBD 4, PSA 169.32, QED 0.16
Compound (SMILES): CCOC(=O)CN1CCC(Oc2c(F)c(Oc3cccc(C4=NCCN4C)c3)nc(Oc3cc(C(=N)N)ccc3O)c2F)CC1
InChIKey: VITCTALXBLQAIZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 624.65, ALogP 4.03, HBA 11, HBD 3, PSA 155.82, QED 0.16
Compound (SMILES): CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(OC3CCN(CC(=O)O)CC3)c2F)c1
InChIKey: ZKPMPXGSEXIYPL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 596.59, ALogP 3.55, HBA 10, HBD 4, PSA 166.82, QED 0.2
Compound (SMILES): CCCc1cc(C2CCCC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: IXNIZEHCTFOTJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 437.54, ALogP 5.45, HBA 5, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): Oc1ccc(CCNCCCCCc2ccccc2)cc1
InChIKey: GMQWOUOTGDXTNP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 283.41, ALogP 3.94, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): Oc1ccc(CCOCCCCc2ccccc2)cc1
InChIKey: FCGUGQUECVRUCX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.37, ALogP 3.97, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): C[C@H](CCc1ccccc1)N[C@H](C)[C@@H](O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-SPYBWZPUSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): Oc1ccc(CCNCCCCCCc2ccccc2)cc1
InChIKey: GWYOLALPGDHNBU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 297.44, ALogP 4.33, HBA 2, HBD 2, PSA 32.26, QED 0.64
Compound (SMILES): Oc1ccc(CCNCCCCc2ccccc2)cc1
InChIKey: FNRAWMBUHCSCSX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 269.39, ALogP 3.55, HBA 2, HBD 2, PSA 32.26, QED 0.72
Compound (SMILES): Oc1ccc(CCCNCCCCCc2ccccc2)cc1
InChIKey: HCVJFVZXTLAHRT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 297.44, ALogP 4.33, HBA 2, HBD 2, PSA 32.26, QED 0.64
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccccc2)C(=O)N1C
InChIKey: VFUVGUZEMNDVNU-BJQOMGFOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.51, ALogP 1.83, HBA 4, HBD 2, PSA 98.82, QED 0.72
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N(C)C(=O)c2ccccc21
InChIKey: WZCXGMUYDANGNR-HSLMYDHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.44, ALogP 1.33, HBA 4, HBD 2, PSA 98.82, QED 0.73
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cccc(F)c2)C(=O)N1C
InChIKey: ILYYQGUBBTURQO-ZDGMYTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 454.5, ALogP 1.97, HBA 4, HBD 2, PSA 98.82, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cnc(-c2ccccc2)n(C)c1=O
InChIKey: FZPMVZIUIJGUHY-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 468.5, ALogP 3.44, HBA 5, HBD 2, PSA 93.09, QED 0.53
Compound (SMILES): CCN(CCCCc1ccccc1)CCc1ccc(O)cc1
InChIKey: CJODMSRSFMFSCO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 297.44, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1C
InChIKey: YBJSOEWZLLTJRL-YXWRBFHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 572.51, ALogP 3.87, HBA 4, HBD 2, PSA 98.82, QED 0.51
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)[C@@H](O)c2cc(F)cc(F)c2)C(=O)N1C
InChIKey: LSVTUWOGOWCXDN-RIHNOLBDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.49, ALogP 1.6, HBA 5, HBD 3, PSA 119.05, QED 0.57
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccsc2)C(=O)N1C
InChIKey: QMCJONSPJGHRLZ-KTQQKIMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.54, ALogP 1.89, HBA 5, HBD 2, PSA 98.82, QED 0.71
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccoc2)C(=O)N1C
InChIKey: BJRRCQULSLNAAG-KTQQKIMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 426.47, ALogP 1.42, HBA 5, HBD 2, PSA 111.96, QED 0.73
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccco2)C(=O)N1C
InChIKey: WGDMUHZKFLSQSQ-KTQQKIMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 426.47, ALogP 1.42, HBA 5, HBD 2, PSA 111.96, QED 0.73
Compound (SMILES): COc1cc(CC(=O)N[C@@H](C)C(=O)NC2C(=O)N(C)N(C(C)C)C(=O)c3ccccc32)cc(OC)c1
InChIKey: JOJRYUUYDRKUSO-GZWBLTSWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 496.56, ALogP 1.85, HBA 6, HBD 2, PSA 117.28, QED 0.58
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: QSHGISMANBKLQL-FZADBTJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 463.48, ALogP 3.51, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cc(F)cc(F)c2)C(=O)N1C
InChIKey: LYZWUIAAVDUETF-YXWRBFHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 472.49, ALogP 2.11, HBA 4, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)C(c2ccccc2)=NC1(C)C
InChIKey: GZIBRBAEAXITIV-BBQAJUCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 498.57, ALogP 3.22, HBA 4, HBD 2, PSA 90.87, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccsc1)C(=O)NC1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21
InChIKey: DDVJBUDKFFSDRR-AIBWNMTMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.62, ALogP 2.92, HBA 5, HBD 2, PSA 98.82, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21
InChIKey: KNPFMCSKXDNPIO-OWJIYDKWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 514.57, ALogP 3.13, HBA 4, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21
InChIKey: IMMKLMCETILXOA-NQCNTLBGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 500.55, ALogP 2.74, HBA 4, HBD 2, PSA 98.82, QED 0.61
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)CC2CCCCC2)C(=O)N1C
InChIKey: JLQLEAFPUREBCN-BJQOMGFOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 442.56, ALogP 2.56, HBA 4, HBD 2, PSA 98.82, QED 0.71
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccncc2)C(=O)N1C
InChIKey: CTUUYPAQWONEAT-OOJLDXBWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 437.5, ALogP 1.22, HBA 5, HBD 2, PSA 111.71, QED 0.71
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: JNGZXGGOCLZBFB-YPHZTSLFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 490.51, ALogP 2.97, HBA 4, HBD 2, PSA 90.87, QED 0.56
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cccnc2)C(=O)N1C
InChIKey: RNXGWGGLGUFLER-OOJLDXBWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 437.5, ALogP 1.22, HBA 5, HBD 2, PSA 111.71, QED 0.71
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cccc3ccccc23)C(=O)N1C
InChIKey: DFYSYZDWRCSWKY-CPFIQGLUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 486.57, ALogP 2.98, HBA 4, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): Oc1ccc(CCNCCCCCc2ccccc2)cc1
InChIKey: GMQWOUOTGDXTNP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 283.41, ALogP 3.94, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): Oc1ccc(CCOCCCCc2ccccc2)cc1
InChIKey: FCGUGQUECVRUCX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 270.37, ALogP 3.97, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): C[C@H](CCc1ccccc1)N[C@H](C)[C@@H](O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-SPYBWZPUSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): Oc1ccc(CCNCCCCCCc2ccccc2)cc1
InChIKey: GWYOLALPGDHNBU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 297.44, ALogP 4.33, HBA 2, HBD 2, PSA 32.26, QED 0.64
Compound (SMILES): Oc1ccc(CCNCCCCc2ccccc2)cc1
InChIKey: FNRAWMBUHCSCSX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 269.39, ALogP 3.55, HBA 2, HBD 2, PSA 32.26, QED 0.72
Compound (SMILES): Oc1ccc(CCCNCCCCCc2ccccc2)cc1
InChIKey: HCVJFVZXTLAHRT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 297.44, ALogP 4.33, HBA 2, HBD 2, PSA 32.26, QED 0.64
Compound (SMILES): CCN(CCCCc1ccccc1)CCc1ccc(O)cc1
InChIKey: CJODMSRSFMFSCO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 297.44, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): Oc1ccc(CCNCCCCCc2ccccc2)cc1
InChIKey: GMQWOUOTGDXTNP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 283.41, ALogP 3.94, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): Oc1ccc(CCOCCCCc2ccccc2)cc1
InChIKey: FCGUGQUECVRUCX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.37, ALogP 3.97, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): C[C@H](CCc1ccccc1)N[C@H](C)[C@@H](O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-SPYBWZPUSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): Oc1ccc(CCNCCCCCCc2ccccc2)cc1
InChIKey: GWYOLALPGDHNBU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 297.44, ALogP 4.33, HBA 2, HBD 2, PSA 32.26, QED 0.64
Compound (SMILES): Oc1ccc(CCNCCCCc2ccccc2)cc1
InChIKey: FNRAWMBUHCSCSX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 269.39, ALogP 3.55, HBA 2, HBD 2, PSA 32.26, QED 0.72
Compound (SMILES): Oc1ccc(CCCNCCCCCc2ccccc2)cc1
InChIKey: HCVJFVZXTLAHRT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 297.44, ALogP 4.33, HBA 2, HBD 2, PSA 32.26, QED 0.64
Compound (SMILES): CCN(CCCCc1ccccc1)CCc1ccc(O)cc1
InChIKey: CJODMSRSFMFSCO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 297.44, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccccc2)C(=O)N1C
InChIKey: VFUVGUZEMNDVNU-BJQOMGFOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.51, ALogP 1.83, HBA 4, HBD 2, PSA 98.82, QED 0.72
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N(C)C(=O)c2ccccc21
InChIKey: WZCXGMUYDANGNR-HSLMYDHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.44, ALogP 1.33, HBA 4, HBD 2, PSA 98.82, QED 0.73
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cccc(F)c2)C(=O)N1C
InChIKey: ILYYQGUBBTURQO-ZDGMYTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 454.5, ALogP 1.97, HBA 4, HBD 2, PSA 98.82, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cnc(-c2ccccc2)n(C)c1=O
InChIKey: FZPMVZIUIJGUHY-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 468.5, ALogP 3.44, HBA 5, HBD 2, PSA 93.09, QED 0.53
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1C
InChIKey: YBJSOEWZLLTJRL-YXWRBFHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 572.51, ALogP 3.87, HBA 4, HBD 2, PSA 98.82, QED 0.51
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)[C@@H](O)c2cc(F)cc(F)c2)C(=O)N1C
InChIKey: LSVTUWOGOWCXDN-RIHNOLBDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.49, ALogP 1.6, HBA 5, HBD 3, PSA 119.05, QED 0.57
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccsc2)C(=O)N1C
InChIKey: QMCJONSPJGHRLZ-KTQQKIMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.54, ALogP 1.89, HBA 5, HBD 2, PSA 98.82, QED 0.71
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccoc2)C(=O)N1C
InChIKey: BJRRCQULSLNAAG-KTQQKIMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 426.47, ALogP 1.42, HBA 5, HBD 2, PSA 111.96, QED 0.73
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccco2)C(=O)N1C
InChIKey: WGDMUHZKFLSQSQ-KTQQKIMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 426.47, ALogP 1.42, HBA 5, HBD 2, PSA 111.96, QED 0.73
Compound (SMILES): COc1cc(CC(=O)N[C@@H](C)C(=O)NC2C(=O)N(C)N(C(C)C)C(=O)c3ccccc32)cc(OC)c1
InChIKey: JOJRYUUYDRKUSO-GZWBLTSWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 496.56, ALogP 1.85, HBA 6, HBD 2, PSA 117.28, QED 0.58
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: QSHGISMANBKLQL-FZADBTJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 463.48, ALogP 3.51, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cc(F)cc(F)c2)C(=O)N1C
InChIKey: LYZWUIAAVDUETF-YXWRBFHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 472.49, ALogP 2.11, HBA 4, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)C(c2ccccc2)=NC1(C)C
InChIKey: GZIBRBAEAXITIV-BBQAJUCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 498.57, ALogP 3.22, HBA 4, HBD 2, PSA 90.87, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccsc1)C(=O)NC1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21
InChIKey: DDVJBUDKFFSDRR-AIBWNMTMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.62, ALogP 2.92, HBA 5, HBD 2, PSA 98.82, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21
InChIKey: KNPFMCSKXDNPIO-OWJIYDKWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 514.57, ALogP 3.13, HBA 4, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21
InChIKey: IMMKLMCETILXOA-NQCNTLBGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 500.55, ALogP 2.74, HBA 4, HBD 2, PSA 98.82, QED 0.61
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)CC2CCCCC2)C(=O)N1C
InChIKey: JLQLEAFPUREBCN-BJQOMGFOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 442.56, ALogP 2.56, HBA 4, HBD 2, PSA 98.82, QED 0.71
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccncc2)C(=O)N1C
InChIKey: CTUUYPAQWONEAT-OOJLDXBWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 437.5, ALogP 1.22, HBA 5, HBD 2, PSA 111.71, QED 0.71
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: JNGZXGGOCLZBFB-YPHZTSLFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 490.51, ALogP 2.97, HBA 4, HBD 2, PSA 90.87, QED 0.56
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cccnc2)C(=O)N1C
InChIKey: RNXGWGGLGUFLER-OOJLDXBWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 437.5, ALogP 1.22, HBA 5, HBD 2, PSA 111.71, QED 0.71
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cccc3ccccc23)C(=O)N1C
InChIKey: DFYSYZDWRCSWKY-CPFIQGLUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 486.57, ALogP 2.98, HBA 4, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccccc2)C(=O)N1C
InChIKey: VFUVGUZEMNDVNU-BJQOMGFOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.51, ALogP 1.83, HBA 4, HBD 2, PSA 98.82, QED 0.72
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N(C)C(=O)c2ccccc21
InChIKey: WZCXGMUYDANGNR-HSLMYDHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.44, ALogP 1.33, HBA 4, HBD 2, PSA 98.82, QED 0.73
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cccc(F)c2)C(=O)N1C
InChIKey: ILYYQGUBBTURQO-ZDGMYTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 454.5, ALogP 1.97, HBA 4, HBD 2, PSA 98.82, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cnc(-c2ccccc2)n(C)c1=O
InChIKey: FZPMVZIUIJGUHY-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 468.5, ALogP 3.44, HBA 5, HBD 2, PSA 93.09, QED 0.53
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1C
InChIKey: YBJSOEWZLLTJRL-YXWRBFHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 572.51, ALogP 3.87, HBA 4, HBD 2, PSA 98.82, QED 0.51
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)[C@@H](O)c2cc(F)cc(F)c2)C(=O)N1C
InChIKey: LSVTUWOGOWCXDN-RIHNOLBDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.49, ALogP 1.6, HBA 5, HBD 3, PSA 119.05, QED 0.57
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccsc2)C(=O)N1C
InChIKey: QMCJONSPJGHRLZ-KTQQKIMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.54, ALogP 1.89, HBA 5, HBD 2, PSA 98.82, QED 0.71
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccoc2)C(=O)N1C
InChIKey: BJRRCQULSLNAAG-KTQQKIMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 426.47, ALogP 1.42, HBA 5, HBD 2, PSA 111.96, QED 0.73
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccco2)C(=O)N1C
InChIKey: WGDMUHZKFLSQSQ-KTQQKIMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 426.47, ALogP 1.42, HBA 5, HBD 2, PSA 111.96, QED 0.73
Compound (SMILES): COc1cc(CC(=O)N[C@@H](C)C(=O)NC2C(=O)N(C)N(C(C)C)C(=O)c3ccccc32)cc(OC)c1
InChIKey: JOJRYUUYDRKUSO-GZWBLTSWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 496.56, ALogP 1.85, HBA 6, HBD 2, PSA 117.28, QED 0.58
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: QSHGISMANBKLQL-FZADBTJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 463.48, ALogP 3.51, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cc(F)cc(F)c2)C(=O)N1C
InChIKey: LYZWUIAAVDUETF-YXWRBFHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 472.49, ALogP 2.11, HBA 4, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)C(c2ccccc2)=NC1(C)C
InChIKey: GZIBRBAEAXITIV-BBQAJUCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 498.57, ALogP 3.22, HBA 4, HBD 2, PSA 90.87, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccsc1)C(=O)NC1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21
InChIKey: DDVJBUDKFFSDRR-AIBWNMTMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.62, ALogP 2.92, HBA 5, HBD 2, PSA 98.82, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21
InChIKey: KNPFMCSKXDNPIO-OWJIYDKWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 514.57, ALogP 3.13, HBA 4, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21
InChIKey: IMMKLMCETILXOA-NQCNTLBGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 500.55, ALogP 2.74, HBA 4, HBD 2, PSA 98.82, QED 0.61