lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)N(C)C6CCCCC6)cc5)cnc34)c2)CC1
InChIKey: NXCRYXWTLYEUAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 538.7, ALogP 5.19, HBA 7, HBD 2, PSA 95.03, QED 0.36
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1cc(F)cc(Cl)c1
InChIKey: YRYVEIZCVNWMCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.83, ALogP 3.88, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1cc(Cl)cc(Cl)c1
InChIKey: BUORIDJFPYBYLB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): Cc1cc(Cl)cc(-c2ccccc2C(=O)NCC2CCNCC2)c1
InChIKey: ZYDSHBCCCUARPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.87, ALogP 4.04, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1cc(Cl)ccc1F
InChIKey: FYHNYIIANJTURE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 346.83, ALogP 3.88, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1cc(Cl)ccc1Cl
InChIKey: KSSMMJFYNXZNDL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): Cc1ccc(Cl)cc1-c1ccccc1C(=O)NCC1CCNCC1
InChIKey: DRCGISNROPABOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 342.87, ALogP 4.04, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): COCC(C1CC1)n1nc(C)nc(Nc2c(Cl)cc(OC)cc2Cl)c1=O
InChIKey: WCBRMLZBDAHZFP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 399.28, ALogP 3.6, HBA 7, HBD 1, PSA 78.27, QED 0.77
Compound (SMILES): Cc1nc(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c(=O)n(C(C)C2CC2)n1
InChIKey: ALYLZBHAZKKANS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 407.22, ALogP 4.99, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CCC(C1CC1)n1nc(C)nc(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c1=O
InChIKey: TUHCWFMPQIBWGI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 421.25, ALogP 5.38, HBA 5, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): COCC(C1CC1)n1nc(C)nc(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c1=O
InChIKey: AOLKGXWFXWMNJO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 437.25, ALogP 4.61, HBA 6, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): Cc1nc(Nc2c(Cl)cc(OC(F)(F)F)cc2Cl)c(=O)n(C(C)C2CC2)n1
InChIKey: JFDWKSPMJVWWFP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 423.22, ALogP 4.87, HBA 6, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): O=S(=O)(NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIKey: VFLOCXPTWZLDFY-LCMPSIMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 593.51, ALogP 4.9, HBA 5, HBD 1, PSA 89.54, QED 0.5
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)CC3)c3ccccc23)cc1
InChIKey: TXGXKZZXXYWZPZ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 408.51, ALogP 4.57, HBA 4, HBD 0, PSA 49.33, QED 0.5
Compound (SMILES): COc1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)CC3)c3ccccc23)cc1
InChIKey: PLDIKELNSMXLQR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 424.5, ALogP 4.27, HBA 5, HBD 0, PSA 58.56, QED 0.49
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CC1
InChIKey: RLKMYAFETBKMKT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 412.47, ALogP 4.4, HBA 4, HBD 0, PSA 49.33, QED 0.5
Compound (SMILES): COc1cccc(-c2nnc(N3CCN(C(=O)c4ccccc4)CC3)c3ccccc23)c1
InChIKey: KFQXLGDDSNDVJS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.5, ALogP 4.27, HBA 5, HBD 0, PSA 58.56, QED 0.49
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(SCc2ccccc2)[nH]c1=O
InChIKey: MNLIWUHXDSRCED-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus chymotrypsin-like protease by fluorescence plate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.39, ALogP 3.6, HBA 4, HBD 1, PSA 69.54, QED 0.59
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(SCCc2ccccc2)[nH]c1=O
InChIKey: UXUGSRGUYLQZBM-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus chymotrypsin-like protease by fluorescence plate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.42, ALogP 3.64, HBA 4, HBD 1, PSA 69.54, QED 0.57
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIKey: UULFOUCELPTWQU-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus chymotrypsin-like protease by fluorescence plate reader
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.39, ALogP 3.51, HBA 6, HBD 1, PSA 112.68, QED 0.32
Compound (SMILES): COc1ccc(-c2nc(SCc3ccccc3)[nH]c(=O)c2C#N)cc1
InChIKey: ATEZFHHLPZOZKY-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus chymotrypsin-like protease by fluorescence plate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.42, ALogP 3.61, HBA 5, HBD 1, PSA 78.77, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C(C2CC2)c2cn[nH]c2C(F)(F)C12CC2
InChIKey: KRXBKHKDFUKPLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 434.39, ALogP 3.6, HBA 4, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccccc4)CC3)cc2)CCOCC1
InChIKey: XFIZGIIZTOASLY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 445.54, ALogP 1.84, HBA 7, HBD 2, PSA 99.18, QED 0.54
Compound (SMILES): CN1CCC(N(C)C(=O)C2CN(S(=O)(=O)c3cccc4nsnc34)c3ccccc32)CC1
InChIKey: XLFYBBFQPXGDRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 471.61, ALogP 2.54, HBA 7, HBD 0, PSA 86.71, QED 0.58
Compound (SMILES): Cc1c(S(=O)(=O)N2CC(C(=O)N(C)C3CCN(C)CC3)c3ccccc32)sc2ccc(Cl)cc12
InChIKey: JSEUEKFQEMCCOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 518.1, ALogP 4.71, HBA 5, HBD 0, PSA 60.93, QED 0.5
Compound (SMILES): CN1CCC(N(C)C(=O)C2CN(S(=O)(=O)c3cccs3)c3ccccc32)CC1
InChIKey: ZXTAVKXRQREDLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 419.57, ALogP 2.59, HBA 5, HBD 0, PSA 60.93, QED 0.76
Compound (SMILES): CN1CCC(N(C)C(=O)C2CN(S(=O)(=O)c3ccccc3)c3ccccc32)CC1
InChIKey: WKWNFUSWUWSSKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 413.54, ALogP 2.53, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN4CC=CCC4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: JYGPHWAYXDNJJM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 422.88, ALogP 5.48, HBA 4, HBD 0, PSA 25.47, QED 0.52
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN4CCOCC4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: NQDPMCMYIQEYDM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 426.87, ALogP 4.55, HBA 5, HBD 0, PSA 34.7, QED 0.62
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN4CCSCC4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: YTBUECQNAIUXRV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 442.94, ALogP 5.27, HBA 5, HBD 0, PSA 25.47, QED 0.55
Compound (SMILES): CCCN(CC1CC1)C(=O)c1c(C)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: BFIZLQDLVNGPIV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 412.97, ALogP 5.27, HBA 4, HBD 0, PSA 42.54, QED 0.55
Compound (SMILES): CC1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: VAPRIZYIVOPQLU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 282.39, ALogP 3.33, HBA 4, HBD 1, PSA 41.05, QED 0.93
Compound (SMILES): c1ccc(CCNc2ccnc(N3CCCC3)n2)cc1
InChIKey: MIALFBONYMMUFB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 268.36, ALogP 2.73, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): c1ccc(CCNc2ccnc(N3CCOCC3)n2)cc1
InChIKey: QCZVHPUPIBZBLH-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.36, ALogP 1.97, HBA 5, HBD 1, PSA 50.28, QED 0.91
Compound (SMILES): c1ccc(CCNc2ccnc(N3CCSCC3)n2)cc1
InChIKey: LNJWYRWYXZPMBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.43, ALogP 2.68, HBA 5, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): CN1CCN(c2nccc(NCCc3ccccc3)n2)CC1
InChIKey: WUFOFZBXUSTQCN-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CC1CCN(c2nccc(NCCc3ccccc3)n2)CC1
InChIKey: JAXXPQUWOTTXGC-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 296.42, ALogP 3.37, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(OC)ccc1[N+](=O)[O-]
InChIKey: FONWUYJGUQSIGZ-PMCHYTPCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 640.69, ALogP 2.62, HBA 10, HBD 3, PSA 192.27, QED 0.1
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: HDTFNXHSLFQVDD-SKCDSABHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 645.11, ALogP 3.27, HBA 9, HBD 3, PSA 183.04, QED 0.11
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(OC(C)=O)cc1
InChIKey: XOAQPPOCUBSUFJ-MBMZGMDYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 623.7, ALogP 2.63, HBA 9, HBD 3, PSA 166.2, QED 0.14
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(SC)ccc1Cl
InChIKey: UDJIGZXTULCGDD-QBHOUYDASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 646.21, ALogP 4.08, HBA 8, HBD 3, PSA 139.9, QED 0.14
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1cc(OC)ccc1OC
InChIKey: FBZDIJSVLXCMSI-UHQABBNDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 651.76, ALogP 3.12, HBA 9, HBD 3, PSA 158.36, QED 0.13
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C(=O)c1cccs1
InChIKey: LNFIRMPLOWNYDD-GOTSBHOMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 599.71, ALogP 2.34, HBA 9, HBD 3, PSA 156.97, QED 0.15
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)Cc1cccs1
InChIKey: DPVKBZKSSNCZRU-SKCDSABHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 585.72, ALogP 2.7, HBA 8, HBD 3, PSA 139.9, QED 0.2
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc([N+](=O)[O-])s1
InChIKey: GJYWXUKOVXRBSW-HMTLIYDFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 616.69, ALogP 2.68, HBA 10, HBD 3, PSA 183.04, QED 0.11
Compound (SMILES): Fc1cccc(-c2cccc(Cl)c2)c1-c1noc(CC2CCNCC2)n1
InChIKey: JFEDLDBLCNWJJT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.84, ALogP 4.74, HBA 4, HBD 1, PSA 50.95, QED 0.72
Compound (SMILES): C[C@H]1CNCC[C@@H]1CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: ARRNZUHFFUCBML-DZGCQCFKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 360.86, ALogP 4.12, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): C[C@H]1CNCC[C@H]1CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: ARRNZUHFFUCBML-ZFWWWQNUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.86, ALogP 4.12, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C(NCC1=CCNCC1)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: MNXZAZYAHAQZFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 344.82, ALogP 3.8, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CC1CNCC=C1CNC(=O)c1c(-c2cccc(Cl)c2)ccc(Cl)c1F
InChIKey: TYUMDAPLVZDIBN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 393.29, ALogP 4.7, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): O=C(NC[C@@H]1CCCO1)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: MWDZLAFEMAKFCK-DEOSSOPVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 2275 nM (pChEMBL 5.639999866485596)
Descriptors: MW 499.03, ALogP 4.64, HBA 4, HBD 1, PSA 75.71, QED 0.47
Compound (SMILES): O=C(NCC1CC1)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: RDFNICKXAOCDAD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 1985 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.01, ALogP 4.87, HBA 3, HBD 1, PSA 66.48, QED 0.49
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: MCHZESUJLKZURJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 1295 nM (pChEMBL 5.889999866485596)
Descriptors: MW 539.48, ALogP 6.31, HBA 3, HBD 1, PSA 66.48, QED 0.27
Compound (SMILES): O=C(NCc1cccs1)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: AXOKQRAETZYQKZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 511.07, ALogP 5.72, HBA 4, HBD 1, PSA 66.48, QED 0.31
Compound (SMILES): C[C@@H](O)C(=O)NC1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: CBNQOXMUNJAOJO-BPNWFJGMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 511.45, ALogP 6.75, HBA 4, HBD 2, PSA 71.45, QED 0.41
Compound (SMILES): CC1(C)CC(O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: XNNYTAVOTLXAAJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 434.75, ALogP 6.97, HBA 3, HBD 1, PSA 42.35, QED 0.47
Compound (SMILES): CC1(C)CC(C)(O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: DNIMVDXXSHCQLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 448.78, ALogP 7.14, HBA 3, HBD 1, PSA 42.35, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)CCC6CCCC6)cc5)cnc34)cc2)CC1
InChIKey: NPSXOCPQKKCBFX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.69, ALogP 5.31, HBA 7, HBD 2, PSA 91.79, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)c6ccc(C(F)(F)F)cc6)cc5)cnc34)cc2)CC1
InChIKey: FIENVLBRUWEWDS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 571.61, ALogP 5.67, HBA 7, HBD 2, PSA 91.79, QED 0.28
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1
InChIKey: DAZCBQNFGSWSQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 499.62, ALogP 4.6, HBA 8, HBD 2, PSA 101.02, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Oc6ccccc6)cc5)cnc34)cc2)CC1
InChIKey: QPSCCNWGOLMGKW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 519.61, ALogP 5.01, HBA 8, HBD 2, PSA 101.02, QED 0.34
Compound (SMILES): CN1CCC(CNC(=O)c2ccccc2-c2cccc(Cl)c2)CC1
InChIKey: PICKXKILPZYWHV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.87, ALogP 4.08, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CC1CC(CNC(=O)c2ccccc2-c2cccc(Cl)c2)CCN1
InChIKey: CUVCFXBDBPAFQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.87, ALogP 4.12, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CC1CNCCC1CNC(=O)c1ccccc1-c1cccc(Cl)c1
InChIKey: COFVSAVKXZLUQG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.87, ALogP 3.98, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CC1(CNC(=O)c2ccccc2-c2cccc(Cl)c2)CCNCC1
InChIKey: WOEHLPYZDHVDEM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.87, ALogP 4.13, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CC(NC(=O)c1ccccc1-c1cccc(Cl)c1)C1CCNCC1
InChIKey: OMSWDVKFMOIECZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.87, ALogP 4.12, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CN(CC1CCNCC1)C(=O)c1ccccc1-c1cccc(Cl)c1
InChIKey: YTWBHSRLFOUXQV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.87, ALogP 4.08, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COCC(C1CC1)n1nc(C)nc(Nc2c(Cl)cc(OC(F)(F)F)cc2Cl)c1=O
InChIKey: SDXCROWGNYZOPB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.25, ALogP 4.49, HBA 7, HBD 1, PSA 78.27, QED 0.67
Compound (SMILES): Cc1nc(Nc2c(Cl)cc(OC(F)F)cc2Cl)c(=O)n(C(C)C2CC2)n1
InChIKey: IINJXRVEBGFSMP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 405.23, ALogP 4.57, HBA 6, HBD 1, PSA 69.04, QED 0.76
Compound (SMILES): CCC(C1CC1)n1nc(C)nc(Nc2c(Cl)cc(OC(F)F)cc2Cl)c1=O
InChIKey: VHTWPNYYWWWWAZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 419.26, ALogP 4.96, HBA 6, HBD 1, PSA 69.04, QED 0.69
Compound (SMILES): COCC(C1CC1)n1nc(C)nc(Nc2c(Cl)cc(OC(F)F)cc2Cl)c1=O
InChIKey: IRCQMVXFHDBQES-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 435.26, ALogP 4.2, HBA 7, HBD 1, PSA 78.27, QED 0.67
Compound (SMILES): Cc1nc(Nc2c(Cl)cc(S(C)(=O)=O)cc2Cl)c(=O)n(C(C)C2CC2)n1
InChIKey: CDWKGHYIXLZPJA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.32, ALogP 3.37, HBA 7, HBD 1, PSA 93.95, QED 0.8
Compound (SMILES): CN(C)C(=O)N1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1
InChIKey: BRAWVUJRLDASDM-XGUBFFRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 333.44, ALogP 0.48, HBA 4, HBD 1, PSA 79.68, QED 0.81
Compound (SMILES): CC(C)NC(=O)N1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1
InChIKey: BGVKBMSYUQOTAK-FZKCQIBNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.46, ALogP 0.92, HBA 4, HBD 2, PSA 88.47, QED 0.79
Compound (SMILES): N#Cc1cccc(-c2nnc(N3CCN(C(=O)c4ccccc4)CC3)c3ccccc23)c1
InChIKey: AMQWUBPMEUNWCK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 419.49, ALogP 4.13, HBA 5, HBD 0, PSA 73.12, QED 0.5
Compound (SMILES): Cc1ccccc1-c1nnc(N2CCN(C(=O)c3ccccc3)CC2)c2ccccc12
InChIKey: WZEDNZDFRJGPBX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.51, ALogP 4.57, HBA 4, HBD 0, PSA 49.33, QED 0.5
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2nnc(-c3ccccc3Cl)c3ccccc23)CC1
InChIKey: OUHVCVFZMGZUSS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 428.92, ALogP 4.91, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): C[C@H]1CN(c2nnc(-c3ccccn3)c3ccccc23)CCN1C(=O)c1ccccc1
InChIKey: PBMRTARCURRUQT-SFHVURJKSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.49, ALogP 4.04, HBA 5, HBD 0, PSA 62.22, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(SCCc3ccccc3)[nH]c(=O)c2C#N)cc1
InChIKey: WNRAZCMIADPNKU-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus chymotrypsin-like protease by fluorescence plate reader
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 363.44, ALogP 3.65, HBA 5, HBD 1, PSA 78.77, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C#N)cc1
InChIKey: XPQVOAJOUZNHTN-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus chymotrypsin-like protease by fluorescence plate reader
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 394.41, ALogP 3.52, HBA 7, HBD 1, PSA 121.91, QED 0.29
Compound (SMILES): Cc1ccc(-c2nc(SCCc3ccccc3)[nH]c(=O)c2C#N)cc1
InChIKey: JXIQTGQLJMTNLP-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus chymotrypsin-like protease by fluorescence plate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.44, ALogP 3.95, HBA 4, HBD 1, PSA 69.54, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C#N)cc1
InChIKey: WGHFCLSEIHVALD-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus chymotrypsin-like protease by fluorescence plate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.41, ALogP 3.82, HBA 6, HBD 1, PSA 112.68, QED 0.31
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccccc4F)CC3)cc2)CCOCC1
InChIKey: NHBOIMAIUCLQKQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 463.53, ALogP 1.98, HBA 7, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: HYKTXCHYRXFJMV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 459.57, ALogP 2.15, HBA 7, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccccc4Cl)CC3)cc2)CCOCC1
InChIKey: XFCISDUWYSMJOU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 479.99, ALogP 2.49, HBA 7, HBD 2, PSA 99.18, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: INGMGORXRMQEAG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 475.57, ALogP 1.85, HBA 8, HBD 2, PSA 108.41, QED 0.48
Compound (SMILES): CN1CCC(N(C)C(=O)C2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3ccccc32)CC1
InChIKey: SZBYFHQFXXWAMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481.54, ALogP 3.55, HBA 4, HBD 0, PSA 60.93, QED 0.67
Compound (SMILES): CN1CCC(N(C)C(=O)C2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c3ccccc32)CC1
InChIKey: PREJIFMOMIPRCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.54, ALogP 3.43, HBA 5, HBD 0, PSA 70.16, QED 0.63
Compound (SMILES): CN1CCC(N(C)C(=O)C2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3ccccc32)CC1
InChIKey: LAEJWODXALUNNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481.54, ALogP 3.55, HBA 4, HBD 0, PSA 60.93, QED 0.67
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O
InChIKey: AUQBDVFQGQPNMV-ZTJBWJTDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 565.58, ALogP 4.54, HBA 5, HBD 1, PSA 89.54, QED 0.55
Compound (SMILES): O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@@H]1C1CC1
InChIKey: LWOGRYWBSQJZQD-HZPDHXFCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 426.42, ALogP 2.94, HBA 5, HBD 1, PSA 96.02, QED 0.81
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C1C1CCOCC1
InChIKey: IINYOCCKMVKUCN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.47, ALogP 2.96, HBA 6, HBD 1, PSA 105.25, QED 0.74
Compound (SMILES): CC(C)(C)C1C(=O)c2[nH]ncc2C(C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: PMTRKYRHVQKGGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 442.46, ALogP 3.58, HBA 5, HBD 1, PSA 96.02, QED 0.78
Compound (SMILES): CC(C)C1c2cn[nH]c2C(F)(F)CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ASXMFJUHDKLPJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.83, ALogP 3.56, HBA 3, HBD 1, PSA 66.06, QED 0.89
Compound (SMILES): CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: CULUKMPMGVXCEI-VHSXEESVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 204.27, ALogP 0.9, HBA 3, HBD 0, PSA 25.24, QED 0.63
Compound (SMILES): CN1C[C@@H]2C[C@H](C1)c1ccc(Br)c(=O)n1C2
InChIKey: ZUXXFRXUPFGGPW-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 283.17, ALogP 1.66, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): O=c1c(Br)cc(Br)c2n1C[C@@H]1CNC[C@H]2C1
InChIKey: UIRFWXCFBPYLDL-NKWVEPMBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 348.04, ALogP 2.08, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): O=c1ccc(Br)c2n1C[C@@H]1CNC[C@H]2C1
InChIKey: QGUJDQNVLMZXLT-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 269.14, ALogP 1.32, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): C[C@@H]1N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@H](C2CC2)c2cn[nH]c2C1(F)F
InChIKey: CJQQDMKSAZWIFD-LKFCYVNXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 421.39, ALogP 4.06, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@H](C2CC2)c2cn[nH]c2C1(F)F
InChIKey: OTQRYXBWHHIALY-ISVAXAHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.38, ALogP 3.46, HBA 4, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C(C2CC2)c2cn[nH]c2C(F)(F)C1C1CC1
InChIKey: VNQXLMZPYKCPBB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.43, ALogP 4.45, HBA 3, HBD 1, PSA 66.06, QED 0.7
Compound (SMILES): CC[C@@H]1c2cn[nH]c2C(F)(F)[C@H](CC)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: VGJQVTNXCJEIGB-YPMHNXCESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.4, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC(F)(F)c2[nH]ncc2C1C(F)(F)F
InChIKey: KDRNZVYUFLXYDA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.3, ALogP 3.83, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)C(F)(F)c2[nH]ncc2[C@H]1C1CC1
InChIKey: NXPQBVTVDAZRRT-ZBFHGGJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.42, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)c2cn[nH]c2C(F)(F)[C@H]1C1CC1
InChIKey: NXPQBVTVDAZRRT-GOEBONIOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.42, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)c2cn[nH]c2C(F)(F)[C@@H]1C1CC1
InChIKey: NXPQBVTVDAZRRT-HOCLYGCPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 448.42, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H](C2CC2)c2cn[nH]c2C(F)(F)[C@H]1C1CC1
InChIKey: NXPQBVTVDAZRRT-GDBMZVCRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 448.42, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): CC1(C)C(=O)c2[nH]ncc2C(C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ROOMENDPDNTBJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 413.42, ALogP 3.55, HBA 4, HBD 1, PSA 83.13, QED 0.83
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C12CC2
InChIKey: PIDRLYPJVSIRPN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 411.41, ALogP 3.3, HBA 4, HBD 1, PSA 83.13, QED 0.84
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C12CC2
InChIKey: ZOAPOBCTGXOMRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C12CCCC2
InChIKey: FEVSHGTXBDMNIX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.46, ALogP 4.08, HBA 4, HBD 1, PSA 83.13, QED 0.78
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)C12CC2
InChIKey: OQFIYWHZRVZQML-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(Cl)s2)C12CC2
InChIKey: IDEVZAXGGOQXOI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 383.88, ALogP 3, HBA 5, HBD 1, PSA 83.13, QED 0.88
Compound (SMILES): O=S(=O)(NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIKey: VFLOCXPTWZLDFY-LCMPSIMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 593.51, ALogP 4.9, HBA 5, HBD 1, PSA 89.54, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C(C2CC2)c2cn[nH]c2C(F)(F)C12CC2
InChIKey: KRXBKHKDFUKPLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 434.39, ALogP 3.6, HBA 4, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O
InChIKey: AUQBDVFQGQPNMV-ZTJBWJTDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 565.58, ALogP 4.54, HBA 5, HBD 1, PSA 89.54, QED 0.55
Compound (SMILES): O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@@H]1C1CC1
InChIKey: LWOGRYWBSQJZQD-HZPDHXFCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 426.42, ALogP 2.94, HBA 5, HBD 1, PSA 96.02, QED 0.81