lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Oc1coc(CSc2nnc(-c3ccccc3)s2)cc1=O)c1ccccc1
InChIKey: WNNMFZYZQRNTFY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 422.49, ALogP 4.67, HBA 8, HBD 0, PSA 82.29, QED 0.33
Compound (SMILES): CCC(CC)C(=O)Oc1coc(CSc2nnc(-c3ccccc3)s2)cc1=O
InChIKey: FMUNYCCTOHSTSC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.52, ALogP 4.79, HBA 8, HBD 0, PSA 82.29, QED 0.39
Compound (SMILES): CC(C)(C)C(=O)Oc1coc(CSc2nnc(-c3ccccc3)s2)cc1=O
InChIKey: CXOUFRDSOXXVOY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 402.5, ALogP 4.4, HBA 8, HBD 0, PSA 82.29, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)Oc1coc(CSc2nnc(NC(=O)c3ccccc3)s2)cc1=O
InChIKey: QIYIURIHRKMCHH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 445.52, ALogP 3.99, HBA 9, HBD 1, PSA 111.39, QED 0.34
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)NC2(C#N)CC2)C[C@H](C)O1
InChIKey: CIUFDOYXIJSDEF-QQXMDYFESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 459.57, ALogP 1.66, HBA 6, HBD 1, PSA 116.57, QED 0.72
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CC3CCC(C2)O3)CC1
InChIKey: OVYLNUUXVQCXDS-YEBLFPRISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 457.55, ALogP 1.42, HBA 6, HBD 1, PSA 116.57, QED 0.71
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CC3(COC3)C2)CC1
InChIKey: DKDNOHRRHGRQHY-KZNAEPCWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 443.53, ALogP 0.89, HBA 6, HBD 1, PSA 116.57, QED 0.72
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCCCC2)CC1
InChIKey: WOFUQMRIEYYWDB-GUDVDZBRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 429.54, ALogP 2.04, HBA 5, HBD 1, PSA 107.34, QED 0.77
Compound (SMILES): CC1CCN(C(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: YJZKURYVZRISEA-VAMGGRTRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 443.57, ALogP 2.29, HBA 5, HBD 1, PSA 107.34, QED 0.75
Compound (SMILES): CN1CCN(C(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: WVOCVZMVWVIUTD-GUDVDZBRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 444.56, ALogP 0.8, HBA 6, HBD 1, PSA 110.58, QED 0.72
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCNCC2)CC1
InChIKey: YKVMSIMGSLZLEE-KZNAEPCWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 430.53, ALogP 0.46, HBA 6, HBD 2, PSA 119.37, QED 0.7
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCC(O)CC2)CC1
InChIKey: URUISEODUFQHLN-GUDVDZBRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 445.54, ALogP 1.01, HBA 6, HBD 2, PSA 127.57, QED 0.7
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(OCCCCN4CCCCC4)cc3o2)cc1
InChIKey: ZCSQHWMSYZNFAX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 420.55, ALogP 5.17, HBA 5, HBD 0, PSA 45.92, QED 0.47
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(OCCCCN4CCOCC4)cc3o2)cc1
InChIKey: BYOLJIIINISJDP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 4.02, HBA 6, HBD 0, PSA 55.15, QED 0.51
Compound (SMILES): CN(CCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1)Cc1ccccc1
InChIKey: AQXHNJKXLYVXMT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.59, ALogP 5.82, HBA 5, HBD 0, PSA 45.92, QED 0.28
Compound (SMILES): CCN(CC)CCCCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1
InChIKey: XYEFSCRPUDIHNA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 436.6, ALogP 5.81, HBA 5, HBD 0, PSA 45.92, QED 0.34
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(OCCCCCCN4CCCC4)cc3o2)cc1
InChIKey: KUMRYAIRJQQBFJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 11450 nM (pChEMBL 4.940000057220459)
Descriptors: MW 434.58, ALogP 5.56, HBA 5, HBD 0, PSA 45.92, QED 0.39
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(OCCCCCCN4CCCCC4)cc3o2)cc1
InChIKey: XUFFCGINMSMQSJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 448.61, ALogP 5.95, HBA 5, HBD 0, PSA 45.92, QED 0.36
Compound (SMILES): CN(CCCCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1)Cc1ccccc1
InChIKey: QNXXAEIGCVGQQR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 484.64, ALogP 6.6, HBA 5, HBD 0, PSA 45.92, QED 0.21
Compound (SMILES): CCN(CC)CCCCCCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1
InChIKey: HOZXGWJSHHLESU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 464.65, ALogP 6.59, HBA 5, HBD 0, PSA 45.92, QED 0.25
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(OCCCCCCCCN4CCCC4)cc3o2)cc1
InChIKey: ATBSSXJNHBMRPD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 462.63, ALogP 6.34, HBA 5, HBD 0, PSA 45.92, QED 0.29
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(OCCCCCCCCN4CCCCC4)cc3o2)cc1
InChIKey: QIVKRGJBFSDWRA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 476.66, ALogP 6.73, HBA 5, HBD 0, PSA 45.92, QED 0.27
Compound (SMILES): CN(CCCCCCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1)Cc1ccccc1
InChIKey: AKWAHKJJXBYPRC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.69, ALogP 7.38, HBA 5, HBD 0, PSA 45.92, QED 0.17
Compound (SMILES): CCN(CC)CCCCCCCCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1
InChIKey: URYRRVOYTJPNPT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 492.7, ALogP 7.37, HBA 5, HBD 0, PSA 45.92, QED 0.2
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(OCCCCCCCCCCN4CCCC4)cc3o2)cc1
InChIKey: IBUNNFOLIZJCPD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 490.69, ALogP 7.12, HBA 5, HBD 0, PSA 45.92, QED 0.23
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(OCCCCCCCCCCN4CCCCC4)cc3o2)cc1
InChIKey: JPZMMIMCBUXAEK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 504.72, ALogP 7.51, HBA 5, HBD 0, PSA 45.92, QED 0.21
Compound (SMILES): CN(CCCCCCCCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1)Cc1ccccc1
InChIKey: NTMNIVKKJBSBFN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 540.75, ALogP 8.16, HBA 5, HBD 0, PSA 45.92, QED 0.13
Compound (SMILES): CN(CCCCCCCCCCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1)Cc1ccccc1
InChIKey: UNXUBWQEVXWNCW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 568.8, ALogP 8.94, HBA 5, HBD 0, PSA 45.92, QED 0.11
Compound (SMILES): CCN(CC)CCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1
InChIKey: JVOIGPRZOONFAU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.54, ALogP 5.03, HBA 5, HBD 0, PSA 45.92, QED 0.44
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(OCCCCN4CCCC4)cc3o2)cc1
InChIKey: TYPAQONCWDRORA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 406.53, ALogP 4.78, HBA 5, HBD 0, PSA 45.92, QED 0.5
Compound (SMILES): O=C(Nc1nc2c(s1)CNCC2)N1CCC(N2CCc3ccc(F)cc32)CC1
InChIKey: PXOQMUPPNGWVGC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 401.51, ALogP 2.99, HBA 5, HBD 2, PSA 60.5, QED 0.81
Compound (SMILES): O=C(Nc1nc2c(s1)CC(O)CC2)N1CCC(N2CCc3ccc(F)cc32)CC1
InChIKey: TXZBQSYJXALDMY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.52, ALogP 3.19, HBA 5, HBD 2, PSA 68.7, QED 0.79
Compound (SMILES): O=C(CO)N1CCc2nc(NC(=O)N3CCC(N4CCc5ccc(F)cc54)CC3)sc2C1
InChIKey: ZZKPGGXACUXCPF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 459.55, ALogP 2.22, HBA 6, HBD 2, PSA 89.01, QED 0.73
Compound (SMILES): O=C1NCCn2nc(NC(=O)N3CCC(N4CCc5ccc(F)cc54)CC3)cc21
InChIKey: RJNFVDPBBUNVSC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 398.44, ALogP 1.82, HBA 5, HBD 2, PSA 82.5, QED 0.81
Compound (SMILES): Cc1csc(NC(=O)N2CCC(n3ccc4ccccc43)CC2)n1
InChIKey: JMPQWEVNPCTAEW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 340.45, ALogP 4.28, HBA 4, HBD 1, PSA 50.16, QED 0.76
Compound (SMILES): Cc1csc(NC(=O)N2CCC(N3CCc4ccccc43)CC2)n1
InChIKey: RDYWYQCHUFFHQP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 342.47, ALogP 3.51, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): Cc1csc(NC(=O)N2CCC(N3CCCc4ccccc43)CC2)n1
InChIKey: YSVPSHBMLVQCFY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 356.5, ALogP 3.9, HBA 4, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): Cc1csc(NC(=O)N2CCC(N3CCc4ccc(F)cc43)CC2)n1
InChIKey: VQBUKNKQGBYHMI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 360.46, ALogP 3.65, HBA 4, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): Cc1csc(NC(=O)N2CCC(c3noc4ccc(F)cc34)CC2)n1
InChIKey: FVUFBPNWJXKJNV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 360.41, ALogP 4.14, HBA 5, HBD 1, PSA 71.26, QED 0.75
Compound (SMILES): Cc1cnc(NC(=O)N2CCC(N3CCc4ccc(F)cc43)CC2)s1
InChIKey: KPFLZHSPDZBLQZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 360.46, ALogP 3.65, HBA 4, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): O=C(Nc1nc(CO)cs1)N1CCC(N2CCc3ccc(F)cc32)CC1
InChIKey: NOMNZQYQDQXNPU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 376.46, ALogP 2.83, HBA 5, HBD 2, PSA 68.7, QED 0.86
Compound (SMILES): O=C(Nc1ncc(CO)s1)N1CCC(N2CCc3ccc(F)cc32)CC1
InChIKey: AZVQFBDCMPUJLV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 376.46, ALogP 2.83, HBA 5, HBD 2, PSA 68.7, QED 0.86
Compound (SMILES): O=C(Nc1nc(CCO)cs1)N1CCC(N2CCc3ccc(F)cc32)CC1
InChIKey: OWPXLNCGSKKDQJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.48, ALogP 2.88, HBA 5, HBD 2, PSA 68.7, QED 0.84
Compound (SMILES): O=C(Nc1ncc(CCO)s1)N1CCC(N2CCc3ccc(F)cc32)CC1
InChIKey: HUKKGZZMIRBZOE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.48, ALogP 2.88, HBA 5, HBD 2, PSA 68.7, QED 0.84
Compound (SMILES): NC(=O)c1csc(NC(=O)N2CCC(N3CCc4ccc(F)cc43)CC2)n1
InChIKey: BLQYUZLBNKYNMB-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 389.46, ALogP 2.44, HBA 5, HBD 2, PSA 91.56, QED 0.84
Compound (SMILES): NC(=O)c1cnc(NC(=O)N2CCC(N3CCc4ccc(F)cc43)CC2)s1
InChIKey: ZAEWBOABWMCJCU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 389.46, ALogP 2.44, HBA 5, HBD 2, PSA 91.56, QED 0.84
Compound (SMILES): CNC(=O)c1csc(NC(=O)N2CCC(N3CCc4ccc(F)cc43)CC2)n1
InChIKey: PDCACPNCQCDPLU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: SCD1 Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 uL using 10 ug of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2, 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 uM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 uCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 uL 1 N HCl was added to stop the reaction, followed by addition of 25 uL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat# MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat #6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 uL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.48, ALogP 2.7, HBA 5, HBD 2, PSA 77.57, QED 0.83
Compound (SMILES): CNC(=O)c1cnc(NC(=O)N2CCC(N3CCc4ccc(F)cc43)CC2)s1
InChIKey: YYJUXAKSVQHVLO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 403.48, ALogP 2.7, HBA 5, HBD 2, PSA 77.57, QED 0.83
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)N1CCC(N2CCc3ccc(F)cc32)CC1
InChIKey: MAOIZDNDCRXLFG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 400.52, ALogP 4.22, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): O=C(Nc1nc2c(s1)COCC2)N1CCC(N2CCc3ccc(F)cc32)CC1
InChIKey: VPMWEVOMGYIKLQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 402.5, ALogP 3.41, HBA 5, HBD 1, PSA 57.7, QED 0.84
Compound (SMILES): CNC(=O)c1cccc(NC(=O)N2CCC(n3ccc4ccccc43)CC2)c1
InChIKey: ASWMDAIKAURGCE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 376.46, ALogP 3.87, HBA 3, HBD 2, PSA 66.37, QED 0.73
Compound (SMILES): CNC(=O)c1cccc(NC(=O)N2CCC(N3CCc4ccccc43)CC2)c1
InChIKey: KXKYKKXNRALJNW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 378.48, ALogP 3.11, HBA 3, HBD 2, PSA 64.68, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(Br)cc1
InChIKey: BATJFTXGUXZDCD-STQMWFEESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 322.21, ALogP 1.83, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): Cc1ccccc1C[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: WPUQXTWKXJUJIM-KBPBESRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 257.34, ALogP 1.38, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): N#Cc1ccccc1C[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: MZGXVNGUVJDONL-KBPBESRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 27630 nM (pChEMBL 4.559999942779541)
Descriptors: MW 268.32, ALogP 0.94, HBA 4, HBD 1, PSA 93.91, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1C(F)(F)F
InChIKey: NQOLTYJIRLSMHX-AAEUAGOBSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 311.31, ALogP 2.09, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#Cc1cccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)c1
InChIKey: WYWJXUCUGLNADY-KBPBESRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 268.32, ALogP 0.94, HBA 4, HBD 1, PSA 93.91, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cccc(C(F)(F)F)c1
InChIKey: SQWDCNZIYSKJKL-STQMWFEESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of 6xHis-tagged recombinant DPP9 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 311.31, ALogP 2.09, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccccc1
InChIKey: DKYVWDSJKVMXJP-AVGNSLFASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 261.3, ALogP 1.02, HBA 3, HBD 1, PSA 70.12, QED 0.88
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1
InChIKey: XAUBWUDBHMPSMA-AVGNSLFASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 279.29, ALogP 1.16, HBA 3, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): Cc1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: SNWSTRLFSXYKCV-IHRRRGAJSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 275.33, ALogP 1.33, HBA 3, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: YIYAUIWJPDJXEC-OBJOEFQTSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 291.33, ALogP 1.03, HBA 4, HBD 1, PSA 79.35, QED 0.9
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIKey: OYKDECMLAVKBFF-DRZSPHRISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 306.3, ALogP 0.93, HBA 5, HBD 1, PSA 113.26, QED 0.66
Compound (SMILES): N#Cc1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: WWMPHWQJWJIWRD-IHRRRGAJSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 286.31, ALogP 0.89, HBA 4, HBD 1, PSA 93.91, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(C(F)(F)F)cc1
InChIKey: MEPRZPLBMXAVKQ-AVGNSLFASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 329.3, ALogP 2.04, HBA 3, HBD 1, PSA 70.12, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: QZUHEQMCWQKTCL-JYJNAYRXSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 317.41, ALogP 2.32, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
InChIKey: MPZCONICLYEKDC-BJLQDIEVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 367.42, ALogP 2.6, HBA 4, HBD 1, PSA 79.35, QED 0.85
Compound (SMILES): N#Cc1ccccc1C[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: VYTUASFSWGVHCR-IHRRRGAJSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 286.31, ALogP 0.89, HBA 4, HBD 1, PSA 93.91, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccccc1C(F)(F)F
InChIKey: GGXMRDYJBWYCMY-GVXVVHGQSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 329.3, ALogP 2.04, HBA 3, HBD 1, PSA 70.12, QED 0.86
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1F
InChIKey: UPJTZJORKZXCFX-GVXVVHGQSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 297.28, ALogP 1.3, HBA 3, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cc(F)c(F)cc1F
InChIKey: UFKZUCRYERHLMO-RVBZMBCESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 315.27, ALogP 1.44, HBA 3, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(F)c(F)c1F
InChIKey: LMCNNCISVGRBQK-QXEWZRGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 315.27, ALogP 1.44, HBA 3, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cc(F)cc(F)c1F
InChIKey: MHAGASFEHUMNPA-NHCYSSNCSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 315.27, ALogP 1.44, HBA 3, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1F
InChIKey: YTCMWLGPXUAAIJ-AAEUAGOBSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 261.3, ALogP 1.21, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cccc(F)c1
InChIKey: YUEGKNMSWAXVJP-STQMWFEESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of 6xHis-tagged recombinant DPP9 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 261.3, ALogP 1.21, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(F)cc1
InChIKey: JQLMKWYRGJOXCT-STQMWFEESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 261.3, ALogP 1.21, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): Cc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1
InChIKey: ZQOHJGSXRCLPJQ-KBPBESRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 257.34, ALogP 1.38, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1
InChIKey: FMRJGYVHQYUQQA-JSGCOSHPSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 273.34, ALogP 1.08, HBA 4, HBD 1, PSA 79.35, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(N)cc1
InChIKey: SGVAUWVCXSXKDD-STQMWFEESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of 6xHis-tagged recombinant DPP9 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 258.32, ALogP 0.65, HBA 4, HBD 2, PSA 96.14, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIKey: NQBVEQJHFYZLEU-STQMWFEESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of 6xHis-tagged recombinant DPP9 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 288.31, ALogP 0.98, HBA 5, HBD 1, PSA 113.26, QED 0.65
Compound (SMILES): N#Cc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1
InChIKey: AYKSOEXCVFOICI-KBPBESRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 268.32, ALogP 0.94, HBA 4, HBD 1, PSA 93.91, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(C(F)(F)F)cc1
InChIKey: GDZULVVMSYNSCL-STQMWFEESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.31, ALogP 2.09, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(Cl)cc1
InChIKey: OTVKZDRXHQJCHN-STQMWFEESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 277.75, ALogP 1.72, HBA 3, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCS(=O)(=O)CC2)CC1
InChIKey: SCMQTMLIWAARLW-KZNAEPCWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 479.58, ALogP 0.28, HBA 7, HBD 1, PSA 141.48, QED 0.64
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)Nc2ccc(F)cc2)CC1
InChIKey: ULPDAYBJEZBXIP-XUVXKRRUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.51, ALogP 2.81, HBA 5, HBD 2, PSA 116.13, QED 0.69
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCCC2)CC1
InChIKey: FYIFEQVVUPPNMT-KZNAEPCWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 415.52, ALogP 1.65, HBA 5, HBD 1, PSA 107.34, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCC2)CC1
InChIKey: JGDFHTDGKYZIEI-BRWVUGGUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 401.49, ALogP 1.26, HBA 5, HBD 1, PSA 107.34, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CC(O)C2)CC1
InChIKey: SHOPVJZETMTHKU-BRWVUGGUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 63300 nM (pChEMBL 4.199999809265137)
Descriptors: MW 417.49, ALogP 0.23, HBA 6, HBD 2, PSA 127.57, QED 0.71
Compound (SMILES): CN(C)C(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NC1(C#N)CC1
InChIKey: AQPFLJIEJUXIMX-BZUAXINKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 389.48, ALogP 1.12, HBA 5, HBD 1, PSA 107.34, QED 0.81
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2)CC1
InChIKey: ADMQZTMBHHMHME-PWSUYJOCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 387.38, ALogP 1.38, HBA 5, HBD 2, PSA 99.06, QED 0.81
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)CN2C(=O)c2ccccc2)CC1
InChIKey: QPFQLSLZNYYLMR-MOPGFXCFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 423.49, ALogP 1.92, HBA 5, HBD 1, PSA 107.34, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)c2ccccc2)CC1
InChIKey: MVVWHFANGJCLOH-AEFFLSMTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.94, ALogP 2.57, HBA 5, HBD 1, PSA 107.34, QED 0.74
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2CCCCC2)CC1
InChIKey: WXMASBJALYNWOI-AEFFLSMTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 463.99, ALogP 2.84, HBA 5, HBD 1, PSA 107.34, QED 0.72
Compound (SMILES): CC(=O)N1C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1C(=O)NC1(C#N)CC1
InChIKey: TVMZJVODJJLVJA-OCCSQVGLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 395.87, ALogP 1.28, HBA 5, HBD 1, PSA 107.34, QED 0.83
Compound (SMILES): COc1ccc(C(C#N)NC(=O)[C@@H]2CCCC[C@@H]2NC(=O)/C=C/c2ccccc2)cc1OC
InChIKey: VEXSUPHHAIQGGG-PQNDWGBUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.54, ALogP 3.77, HBA 5, HBD 2, PSA 100.45, QED 0.6
Compound (SMILES): N#CCNC(=O)[C@@H]1CC(F)(F)C[C@H]1C(=O)N1CCOCC1
InChIKey: QQZWOQHJYKFJNF-NXEZZACHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 301.29, ALogP 0.15, HBA 4, HBD 1, PSA 82.43, QED 0.75
Compound (SMILES): N#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)CC2CC2)C[C@H]1C(=O)N1CCOCC1
InChIKey: YJELPKHHOQGBDN-RBSFLKMASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 383.47, ALogP -0.3, HBA 6, HBD 1, PSA 116.57, QED 0.63
Compound (SMILES): N#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N1CCOCC1
InChIKey: MRPOFLZJROJSLV-BRWVUGGUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 405.48, ALogP 0.35, HBA 6, HBD 1, PSA 116.57, QED 0.71
Compound (SMILES): N#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1C(=O)N1CCOCC1
InChIKey: OHLPDKKKTKKBGK-RBSFLKMASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 439.92, ALogP 1.01, HBA 6, HBD 1, PSA 116.57, QED 0.68
Compound (SMILES): N#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)N1CCOCC1
InChIKey: UUEOZYQFUVCPBN-RBSFLKMASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 473.47, ALogP 1.37, HBA 6, HBD 1, PSA 116.57, QED 0.65
Compound (SMILES): N#CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N1CCOCC1
InChIKey: VXNVJCGMKWPZNC-HZPDHXFCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 406.46, ALogP -0.58, HBA 6, HBD 1, PSA 119.81, QED 0.65
Compound (SMILES): N#CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2Cl)C[C@H]1C(=O)N1CCOCC1
InChIKey: PVFKMBIJXLCCRG-ZIAGYGMSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 440.91, ALogP 0.08, HBA 6, HBD 1, PSA 119.81, QED 0.65
Compound (SMILES): N#CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)N1CCOCC1
InChIKey: WIJLWBKFRDYYLS-ZIAGYGMSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 474.46, ALogP 0.44, HBA 6, HBD 1, PSA 119.81, QED 0.62