lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)c(C(=O)OCC)nn2C(=O)c1cccc(C)c1
InChIKey: QERIDXLQGFAWQN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.44, ALogP 3.95, HBA 6, HBD 1, PSA 90.29, QED 0.64
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(=O)c3ccccc3)cc12
InChIKey: PYJUFSOZBSGZPK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 427.46, ALogP 4.46, HBA 6, HBD 1, PSA 90.29, QED 0.48
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(=O)C3CCCCC3)cc12
InChIKey: SPZFWGLIGJYXRE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.51, ALogP 4.73, HBA 6, HBD 1, PSA 90.29, QED 0.59
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(=O)C3CC3)cc12
InChIKey: ADRQRUHQDUYTFF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using benzonyl-Phe-Val-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.43, ALogP 3.56, HBA 6, HBD 1, PSA 90.29, QED 0.67
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(=O)C3CCCC3)cc12
InChIKey: SEMFINVVJLHWGT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.48, ALogP 4.34, HBA 6, HBD 1, PSA 90.29, QED 0.62
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(Nc3ccccc3)cc12
InChIKey: PHAHLUBDERYKHR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 399.45, ALogP 4.95, HBA 6, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): CC(C)NC(=O)c1ccccc1Nc1ncnc(Nc2ccc(CN)cc2)n1
InChIKey: SYTBQCYSGAAEPW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.45, ALogP 2.96, HBA 7, HBD 4, PSA 117.85, QED 0.5
Compound (SMILES): CCC(CC)NC(=O)c1ccccc1Nc1ncnc(Nc2ccc(CN)cc2)n1
InChIKey: UAFIMXQKJCCTPL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 405.51, ALogP 3.74, HBA 7, HBD 4, PSA 117.85, QED 0.43
Compound (SMILES): COc1cc(Nc2ncnc(Nc3ccccc3C(=O)NC(C)C)n2)cc(OC)c1OC
InChIKey: LOQBJVFKNDJJHJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 438.49, ALogP 3.52, HBA 9, HBD 3, PSA 119.52, QED 0.46
Compound (SMILES): COc1cc(Nc2ncnc(Nc3ccccc3C(=O)NC3CC3)n2)cc(OC)c1OC
InChIKey: ZSDJMTZGKAWLSX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 436.47, ALogP 3.28, HBA 9, HBD 3, PSA 119.52, QED 0.46
Compound (SMILES): CCC(CC)NC(=O)c1ccccc1Nc1ncnc(Nc2cc(OC)c(OC)c(OC)c2)n1
InChIKey: KZXBIVBKOGDNQW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 466.54, ALogP 4.3, HBA 9, HBD 3, PSA 119.52, QED 0.38
Compound (SMILES): COc1cc(Nc2ncnc(Nc3ccccc3C(=O)NC3CCCC3)n2)cc(OC)c1OC
InChIKey: MFMOQRIKROUPMJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 464.53, ALogP 4.06, HBA 9, HBD 3, PSA 119.52, QED 0.43
Compound (SMILES): COc1cc(Nc2ncnc(Nc3ccccc3C(=O)NCCO)n2)cc(OC)c1OC
InChIKey: YSBXFEBTTLVRBX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 440.46, ALogP 2.11, HBA 10, HBD 4, PSA 139.75, QED 0.37
Compound (SMILES): COc1cc(Nc2ncnc(Nc3ccccc3C(=O)NCCN(C)C)n2)cc(OC)c1OC
InChIKey: NYSLOYKVKYKBBI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 467.53, ALogP 2.68, HBA 10, HBD 3, PSA 122.76, QED 0.39
Compound (SMILES): COC(=O)c1ccccc1Nc1ncnc(Nc2cc(OC)c(OC)c(OC)c2)n1
InChIKey: KAYZTPXHURMMGR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 411.42, ALogP 3.17, HBA 10, HBD 2, PSA 116.72, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncnc(Nc3ccccc3NS(C)(=O)=O)n2)c(OC)c1
InChIKey: NGSBOJHOSORDHG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 416.46, ALogP 2.75, HBA 9, HBD 3, PSA 127.36, QED 0.51
Compound (SMILES): CNC(=O)c1ccccc1Nc1ncnc(Nc2ccc(OC)cc2OC)n1
InChIKey: WEFNPYOYKULUDL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 380.41, ALogP 2.74, HBA 8, HBD 3, PSA 110.29, QED 0.57
Compound (SMILES): COc1ccc(Nc2ncnc(Nc3ccccc3NC(C)=O)n2)c(OC)c1
InChIKey: HYKIVBIOJWQTLE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 380.41, ALogP 3.33, HBA 8, HBD 3, PSA 110.29, QED 0.57
Compound (SMILES): CNC(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCOCC3)cc2OC)n1
InChIKey: MMFUMGAALISETK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 435.49, ALogP 2.56, HBA 9, HBD 3, PSA 113.53, QED 0.52
Compound (SMILES): CNC(=O)c1ccccc1Nc1ncnc(Nc2cc(CCC(N)=O)c(OC)c(OC)c2)n1
InChIKey: LRBQVMYFUFNPGR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 451.49, ALogP 2.15, HBA 9, HBD 4, PSA 153.38, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1ccccc1Nc1ncnc(Nc2ccc(CN)cc2)n1
InChIKey: UJQPBPXKMKHVAR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 385.45, ALogP 2.19, HBA 8, HBD 4, PSA 134.92, QED 0.49
Compound (SMILES): CNC(=O)c1ccccc1Nc1ncnc(Nc2ccc(CN)cc2)n1
InChIKey: LMSIUSJNFLQITQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.4, ALogP 2.18, HBA 7, HBD 4, PSA 117.85, QED 0.54
Compound (SMILES): CCNC(=O)c1ccccc1Nc1ncnc(Nc2ccc(CN)cc2)n1
InChIKey: UZCDUNNWESYQDI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 363.43, ALogP 2.57, HBA 7, HBD 4, PSA 117.85, QED 0.51
Compound (SMILES): COc1cc(Nc2nc(Cl)nc(Nc3ccccc3NS(C)(=O)=O)n2)cc(OC)c1OC
InChIKey: KNYQTQPQYMZHJQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 480.93, ALogP 3.41, HBA 10, HBD 3, PSA 136.59, QED 0.42
Compound (SMILES): COc1cc(Nc2ncnc(Nc3ccccc3NS(C)(=O)=O)n2)cc(OC)c1OC
InChIKey: TYTKIJGCEADWHX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 446.49, ALogP 2.76, HBA 10, HBD 3, PSA 136.59, QED 0.45
Compound (SMILES): CNc1nc(Nc2cc(OC)c(OC)c(OC)c2)nc(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: LTFMPTPVGGXBKF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 65900 nM (pChEMBL 4.179999828338623)
Descriptors: MW 475.53, ALogP 2.8, HBA 11, HBD 4, PSA 148.62, QED 0.34
Compound (SMILES): COc1cc(Nc2nc(Cl)nc(Nc3cccc(NS(C)(=O)=O)c3)n2)cc(OC)c1OC
InChIKey: GUJIKSRSIMHNDC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 480.93, ALogP 3.41, HBA 10, HBD 3, PSA 136.59, QED 0.42
Compound (SMILES): COc1cc(Nc2ncnc(Nc3cccc(NS(C)(=O)=O)c3)n2)cc(OC)c1OC
InChIKey: IXCXUKJDKANCHC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 446.49, ALogP 2.76, HBA 10, HBD 3, PSA 136.59, QED 0.45
Compound (SMILES): CNc1nc(Nc2cccc(NS(C)(=O)=O)c2)nc(Nc2cc(OC)c(OC)c(OC)c2)n1
InChIKey: VSXOZLIBNAERTR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 475.53, ALogP 2.8, HBA 11, HBD 4, PSA 148.62, QED 0.34
Compound (SMILES): COc1cc(Nc2nc(C)nc(Nc3ccccc3NS(C)(=O)=O)n2)cc(OC)c1OC
InChIKey: VRMYWXLOOSCWRW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.52, ALogP 3.06, HBA 10, HBD 3, PSA 136.59, QED 0.44
Compound (SMILES): COc1cc(Nc2nc(C)nc(Nc3ccccc3NC(C)=O)n2)cc(OC)c1OC
InChIKey: IHQVJMLPBAVNCA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 424.46, ALogP 3.65, HBA 9, HBD 3, PSA 119.52, QED 0.5
Compound (SMILES): COC(=O)Nc1ccccc1Nc1nc(C)nc(Nc2cc(OC)c(OC)c(OC)c2)n1
InChIKey: DXDQEECUDGPELE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.46, ALogP 3.87, HBA 10, HBD 3, PSA 128.75, QED 0.47
Compound (SMILES): COc1cc(Nc2nc(C)nc(Nc3ccccc3NC(=O)N(C)C)n2)cc(OC)c1OC
InChIKey: VFDCWDDRQBNNBL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 453.5, ALogP 3.79, HBA 9, HBD 3, PSA 122.76, QED 0.47
Compound (SMILES): CNC(=O)c1ccccc1Nc1ncnc(Nc2cc(OC)c(OC)c(OC)c2)n1
InChIKey: UQGQBHYGCQYHMP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.43, ALogP 2.74, HBA 9, HBD 3, PSA 119.52, QED 0.51
Compound (SMILES): O=C(NC1CCCCC1)NS(=O)(=O)C1=CCCCC1
InChIKey: RTDQBHAXFQBUQZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 286.4, ALogP 2.41, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): O=S1(=O)N=C(NC23CC4CC(CC2C4)C3)O[C@H]2CCCC[C@H]21
InChIKey: JIYNZBBFPKEXSA-RGCZZKDASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 324.45, ALogP 2.18, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): CC(C)(NC1=NS(=O)(=O)[C@@H]2CCCC[C@@H]2O1)c1ccccc1
InChIKey: ZRXZBIAUUKTHTC-UONOGXRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 322.43, ALogP 2.54, HBA 4, HBD 1, PSA 67.76, QED 0.91
Compound (SMILES): O=S1(=O)N=C(N[C@H](CO)c2ccccc2)O[C@H]2CCCC[C@H]21
InChIKey: SBEVCCCHDHAKND-HZSPNIEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 > 2250 nM (pChEMBL 5.6479997634887695)
Descriptors: MW 324.4, ALogP 1.34, HBA 5, HBD 2, PSA 87.99, QED 0.88
Compound (SMILES): O=S1(=O)N=C(N[C@@H](CO)c2ccccc2)O[C@H]2CCCC[C@H]21
InChIKey: SBEVCCCHDHAKND-MELADBBJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 324.4, ALogP 1.34, HBA 5, HBD 2, PSA 87.99, QED 0.88
Compound (SMILES): O=S1(=O)N=C(N[C@H](CCO)c2ccccc2)O[C@H]2CCCC[C@H]21
InChIKey: KMQNGCXVSPSZTP-QLFBSQMISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 338.43, ALogP 1.73, HBA 5, HBD 2, PSA 87.99, QED 0.87
Compound (SMILES): O=S1(=O)N=C(N[C@@H](CCO)c2ccccc2)O[C@H]2CCCC[C@H]21
InChIKey: KMQNGCXVSPSZTP-SOUVJXGZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 338.43, ALogP 1.73, HBA 5, HBD 2, PSA 87.99, QED 0.87
Compound (SMILES): O=S1(=O)N=C(N[C@@H](CCCO)c2ccccc2)O[C@H]2CCCC[C@H]21
InChIKey: OQWYKSJOBBOVOQ-HRCADAONSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 352.46, ALogP 2.12, HBA 5, HBD 2, PSA 87.99, QED 0.85
Compound (SMILES): NCC[C@H](NC1=NS(=O)(=O)[C@@H]2CCCC[C@@H]2O1)c1ccccc1
InChIKey: PCLWNTLKYLYXOM-SOUVJXGZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.45, ALogP 1.69, HBA 5, HBD 2, PSA 93.78, QED 0.87
Compound (SMILES): NC(=O)C[C@H](NC1=NS(=O)(=O)[C@@H]2CCCC[C@@H]2O1)c1ccccc1
InChIKey: POJIZWQEHKIWSH-MELADBBJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 351.43, ALogP 1.22, HBA 5, HBD 2, PSA 110.85, QED 0.85
Compound (SMILES): CNC(=O)C[C@H](NC1=NS(=O)(=O)[C@@H]2CCCC[C@@H]2O1)c1ccccc1
InChIKey: XYLJCNMZJMFWOL-SOUVJXGZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 365.46, ALogP 1.48, HBA 5, HBD 2, PSA 96.86, QED 0.84
Compound (SMILES): CC1(C)OC(NC2CCCCC2)=NS(=O)(=O)C1(C)C
InChIKey: GRPZMDHUYUKYNP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 288.41, ALogP 2.18, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCCCC2)cc1OC[C@@H]1CCN1
InChIKey: RFMVQSVBLXBKFT-CDXLQEQJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 315.46, ALogP 2.8, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1
InChIKey: VFCGCLHYFQQSIR-JSWFFFCJSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.43, ALogP 1.65, HBA 5, HBD 1, PSA 46.62, QED 0.83
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCNCC2)cc1OC[C@@H]1CCN1
InChIKey: YSRJWSBCPLUSBO-JSWFFFCJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 6237 nM (pChEMBL 5.210000038146973)
Descriptors: MW 316.45, ALogP 1.22, HBA 5, HBD 2, PSA 49.42, QED 0.79
Compound (SMILES): CCOC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: VWXJBPIZEPMKGG-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.41, ALogP 2.06, HBA 5, HBD 2, PSA 72.48, QED 0.77
Compound (SMILES): CC(C)OC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: KFBVAZXOIODZST-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 333.43, ALogP 2.45, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@@H]2C[C@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1
InChIKey: VFCGCLHYFQQSIR-RLOSDUHESA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 317.43, ALogP 1.65, HBA 5, HBD 1, PSA 46.62, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OCCNC(C)C)c1.O=C(O)C(F)(F)F
InChIKey: JRNPRCPNTKBZLV-LINSIKMZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 2176 nM (pChEMBL 5.659999847412109)
Descriptors: MW 278.4, ALogP 2.6, HBA 4, HBD 1, PSA 43.38, QED 0.71
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ATSZDRLIFOUWGY-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 276.38, ALogP 2.35, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: GGSYINSVAVQDCF-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.41, ALogP 2.74, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 584.8 nM (pChEMBL 6.230000019073486)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): CCN1CCC[C@H]1COc1cncc([C@H]2C[C@@H]2CCOC)c1.O=C(O)C(F)(F)F
InChIKey: ZJKNZDMTSYSMKT-JSWFFFCJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 173.7 nM (pChEMBL 6.760000228881836)
Descriptors: MW 304.43, ALogP 3.08, HBA 4, HBD 0, PSA 34.59, QED 0.74
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@H]2NC[C@@H]3C[C@@H]32)c1.O=C(O)C(F)(F)F
InChIKey: ZSXOWKFXNQNAGM-FWFXJFDKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 2094 nM (pChEMBL 5.679999828338623)
Descriptors: MW 288.39, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-QCCPDHKASA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 9959 nM (pChEMBL 5)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 2074 nM (pChEMBL 5.679999828338623)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(O[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: VKZXKHMWQCHXSS-DBYOCMSQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 191.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.85
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-DGVZIRGRSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 546.6 nM (pChEMBL 6.260000228881836)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): O=C(O)C(F)(F)F.OC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: JCSNUYYPZQHKKR-GYBQEXSMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 6119 nM (pChEMBL 5.210000038146973)
Descriptors: MW 234.3, ALogP 0.92, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): O=C(O)C(F)(F)F.OCCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: KDZMVGBLVIIUIT-UEWIHNIYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 7514 nM (pChEMBL 5.119999885559082)
Descriptors: MW 262.35, ALogP 1.7, HBA 4, HBD 2, PSA 54.38, QED 0.79
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: JRUOBYWJRZGEGZ-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 276.34, ALogP 1.79, HBA 4, HBD 2, PSA 71.45, QED 0.79
Compound (SMILES): FC(F)(F)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: QUICBJAOUVXPFA-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 612.7 nM (pChEMBL 6.210000038146973)
Descriptors: MW 316.32, ALogP 2.85, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5nc(-c6ccccc6C(F)(F)F)oc5C(F)(F)F)ccc4[nH]3)cc2)CC1
InChIKey: VISLLGQHEHMGGM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 656.58, ALogP 8.92, HBA 5, HBD 3, PSA 121.11, QED 0.15
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)Nc5ccccc5)ccc4[nH]3)cc2)CC1
InChIKey: HVSWFUPSDGLCDD-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 6.62, HBA 3, HBD 4, PSA 107.11, QED 0.25
Compound (SMILES): NC(=S)Nc1ccc2[nH]c(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2c1
InChIKey: LCOFATGVHNNVLF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.53, ALogP 4.63, HBA 3, HBD 4, PSA 104.03, QED 0.46
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=S)Nc5ccccc5)ccc4[nH]3)cc2)CC1
InChIKey: AVEARZQUQFESRP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.63, ALogP 6.79, HBA 3, HBD 4, PSA 90.04, QED 0.23
Compound (SMILES): O=CN(O)[C@@H](CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: SEFFUKHXSNXXNA-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 502.52, ALogP 1.58, HBA 8, HBD 1, PSA 119.83, QED 0.3
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ncccn4)cc3)CC2)NC(=O)NC1=O
InChIKey: WLLMTUVXMNKZIA-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 544.6 nM (pChEMBL 6.260000228881836)
Descriptors: MW 475.53, ALogP 0.83, HBA 8, HBD 2, PSA 139.82, QED 0.54
Compound (SMILES): Cc1cc(COc2cnc(N3CCN(S(=O)(=O)C[C@@]4(C)NC(=O)NC4=O)CC3)nc2)nn1C
InChIKey: VMNLEVMQHUBVEO-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 478.54, ALogP -0.85, HBA 10, HBD 2, PSA 151.65, QED 0.48
Compound (SMILES): Cn1ccnc1COc1cnc(N2CCN(S(=O)(=O)C[C@@]3(C)NC(=O)NC3=O)CC2)nc1
InChIKey: GINDPAMPKCUTHT-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 7329 nM (pChEMBL 5.130000114440918)
Descriptors: MW 464.51, ALogP -1.16, HBA 10, HBD 2, PSA 151.65, QED 0.48
Compound (SMILES): Cc1cc(COc2cnc(N3CCN(S(=O)(=O)C[C@@]4(C)NC(=O)NC4=O)CC3)nc2)n(C)n1
InChIKey: DABAWURVVHVUIM-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 478.54, ALogP -0.85, HBA 10, HBD 2, PSA 151.65, QED 0.48
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4cncs4)cn3)CC2)NC(=O)NC1=O
InChIKey: WBJISRGJJFIEKT-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 467.53, ALogP -0.44, HBA 10, HBD 2, PSA 146.72, QED 0.52
Compound (SMILES): Cc1cc(COc2cnc(N3CCN(S(=O)(=O)C[C@@]4(C)NC(=O)NC4=O)CC3)nc2)on1
InChIKey: IKFFESJLELVFMG-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 465.49, ALogP -0.6, HBA 10, HBD 2, PSA 159.86, QED 0.51
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4cc(C(F)(F)F)no4)cn3)CC2)NC(=O)NC1=O
InChIKey: PVVGPDUDEJOIAA-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 519.46, ALogP 0.11, HBA 10, HBD 2, PSA 159.86, QED 0.48
Compound (SMILES): CCc1cc(COc2cnc(N3CCN(S(=O)(=O)C[C@@]4(C)NC(=O)NC4=O)CC3)nc2)on1
InChIKey: QEDQJMCQDYBMTN-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 479.52, ALogP -0.34, HBA 10, HBD 2, PSA 159.86, QED 0.48
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4ccc(C(F)(F)F)o4)cn3)CC2)NC(=O)NC1=O
InChIKey: VUNVHTRIAQAVIJ-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 518.47, ALogP 0.72, HBA 9, HBD 2, PSA 146.97, QED 0.51
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4cnc(C#N)s4)cn3)CC2)NC(=O)NC1=O
InChIKey: INEQIZHJKBPXON-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 492.54, ALogP -0.57, HBA 11, HBD 2, PSA 170.51, QED 0.48
Compound (SMILES): CCCOc1ccc(OC2CCN(S(=O)(=O)C[C@@]3(C)NC(=O)NC3=O)CC2)cc1
InChIKey: PUMWDRFJNKAWSM-LJQANCHMSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 1.25, HBA 6, HBD 2, PSA 114.04, QED 0.61
Compound (SMILES): COCc1ccc(OC2CCN(S(=O)(=O)C[C@@]3(C)NC(=O)NC3=O)CC2)cc1
InChIKey: NAPHACRGTVNBFT-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 411.48, ALogP 0.6, HBA 6, HBD 2, PSA 114.04, QED 0.64
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(CS(C)(=O)=O)cc3)CC2)NC(=O)NC1=O
InChIKey: KMFGLQOYVHYJNC-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 1051 nM (pChEMBL 5.980000019073486)
Descriptors: MW 459.55, ALogP 0, HBA 7, HBD 2, PSA 138.95, QED 0.55
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(Cc4ccncc4)cc3)CC2)NC(=O)NC1=O
InChIKey: ZTYORZXGFQCDTH-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 8445 nM (pChEMBL 5.070000171661377)
Descriptors: MW 458.54, ALogP 1.44, HBA 6, HBD 2, PSA 117.7, QED 0.61
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccccc4)cc3)CC2)NC(=O)NC1=O
InChIKey: HEKVSVDHQDDIEK-HSZRJFAPSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 473.55, ALogP 2.04, HBA 6, HBD 2, PSA 114.04, QED 0.57
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccc(S(C)(=O)=O)cc4)cc3)CC2)NC(=O)NC1=O
InChIKey: SYNSXJHFJAEBFU-XMMPIXPASA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 551.64, ALogP 1.44, HBA 8, HBD 2, PSA 148.18, QED 0.45
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccc(C#N)cc4)cc3)CC2)NC(=O)NC1=O
InChIKey: PSLRKUXEVFQKIV-XMMPIXPASA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 498.56, ALogP 1.91, HBA 7, HBD 2, PSA 137.83, QED 0.53
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4cccc(C#N)c4)cc3)CC2)NC(=O)NC1=O
InChIKey: UUVAUHUMINHXNV-XMMPIXPASA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 498.56, ALogP 1.91, HBA 7, HBD 2, PSA 137.83, QED 0.53
Compound (SMILES): COc1ccc(COc2ccc(OC3CCN(S(=O)(=O)C[C@@]4(C)NC(=O)NC4=O)CC3)cc2)cc1
InChIKey: KOMMTFBIYYINQN-XMMPIXPASA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 503.58, ALogP 2.05, HBA 7, HBD 2, PSA 123.27, QED 0.5
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccc(F)cc4)cc3)CC2)NC(=O)NC1=O
InChIKey: QTGLBCRCOSPUMG-HSZRJFAPSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 7731 nM (pChEMBL 5.110000133514404)
Descriptors: MW 491.54, ALogP 2.18, HBA 6, HBD 2, PSA 114.04, QED 0.55
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4cccc(F)c4)cc3)CC2)NC(=O)NC1=O
InChIKey: BIHFFXMAAJBXAB-HSZRJFAPSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 491.54, ALogP 2.18, HBA 6, HBD 2, PSA 114.04, QED 0.55
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccncc4)cc3)CC2)NC(=O)NC1=O
InChIKey: JZZAWBZYLOHRQP-JOCHJYFZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 474.54, ALogP 1.43, HBA 7, HBD 2, PSA 126.93, QED 0.55
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4cccnc4)cc3)CC2)NC(=O)NC1=O
InChIKey: IDSFPGOHXLYSBI-JOCHJYFZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 1282 nM (pChEMBL 5.889999866485596)
Descriptors: MW 474.54, ALogP 1.43, HBA 7, HBD 2, PSA 126.93, QED 0.55
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccccn4)cc3)CC2)NC(=O)NC1=O
InChIKey: JHHVLAYNAWPINK-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.54, ALogP 1.43, HBA 7, HBD 2, PSA 126.93, QED 0.55
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4cscn4)cc3)CC2)NC(=O)NC1=O
InChIKey: SXPZZTMIBGJPCR-HXUWFJFHSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 480.57, ALogP 1.49, HBA 8, HBD 2, PSA 126.93, QED 0.55
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4cnsn4)cc3)CC2)NC(=O)NC1=O
InChIKey: HGHQBSHHIZJUCO-LJQANCHMSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 481.56, ALogP 0.89, HBA 9, HBD 2, PSA 139.82, QED 0.53
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccc(C(F)(F)F)o4)cc3)CC2)NC(=O)NC1=O
InChIKey: PUGYNRMGOHDNQM-OAQYLSRUSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 1858 nM (pChEMBL 5.730000019073486)
Descriptors: MW 531.51, ALogP 2.65, HBA 7, HBD 2, PSA 127.18, QED 0.5
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4ccc(F)cc4)cn3)CC2)NC(=O)NC1=O
InChIKey: QJVAYGYFNIIDHO-HXUWFJFHSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 > 99999 nM (pChEMBL 4)
Descriptors: MW 478.51, ALogP 0.24, HBA 8, HBD 2, PSA 133.83, QED 0.54
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4cccc(C#N)c4)cn3)CC2)NC(=O)NC1=O
InChIKey: PKCWEIUDUFDFAG-OAQYLSRUSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 53584 nM (pChEMBL 4.269999980926514)
Descriptors: MW 485.53, ALogP -0.02, HBA 9, HBD 2, PSA 157.62, QED 0.51
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4ccc(S(C)(=O)=O)cc4)cn3)CC2)NC(=O)NC1=O
InChIKey: VSJFQUSZEQOOSY-OAQYLSRUSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.61, ALogP -0.49, HBA 10, HBD 2, PSA 167.97, QED 0.42
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(F)cc3)CC2)NC(=O)NC1=O
InChIKey: NCROEDXPKVIJMH-MRXNPFEDSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 (unknown origin) by fluorescence assay
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 385.42, ALogP 0.6, HBA 5, HBD 2, PSA 104.81, QED 0.72
Compound (SMILES): CCOc1ccc(OC2CCN(S(=O)(=O)C[C@@]3(C)NC(=O)NC3=O)CC2)cc1
InChIKey: AYZMSYVMXDNCPT-GOSISDBHSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 2817 nM (pChEMBL 5.550000190734863)
Descriptors: MW 411.48, ALogP 0.86, HBA 6, HBD 2, PSA 114.04, QED 0.64
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: DJXZXNHJKPAVOT-MRXNPFEDSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 9501 nM (pChEMBL 5.019999980926514)
Descriptors: MW 451.42, ALogP 1.36, HBA 6, HBD 2, PSA 114.04, QED 0.63
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OS(C)(=O)=O)cc3)CC2)NC(=O)NC1=O
InChIKey: KPZCYIMLUUEAGX-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 461.52, ALogP -0.2, HBA 8, HBD 2, PSA 148.18, QED 0.42
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCC(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: YSUBCUHCVFDMIT-QGZVFWFLSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 465.45, ALogP 1.4, HBA 6, HBD 2, PSA 114.04, QED 0.59
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3cccc(OCC(F)(F)F)c3)CC2)NC(=O)NC1=O
InChIKey: BVLWMZKKLQDSIB-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 1617 nM (pChEMBL 5.789999961853027)
Descriptors: MW 465.45, ALogP 1.4, HBA 6, HBD 2, PSA 114.04, QED 0.59