lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(Cl)c2)cc1
InChIKey: MVSSFLIDOBOIBL-PMACEKPBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 517.97, ALogP 2.12, HBA 5, HBD 5, PSA 175.89, QED 0.25
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: YWAKWFLUKNCYMP-PMACEKPBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 552.41, ALogP 2.78, HBA 5, HBD 5, PSA 175.89, QED 0.24
Compound (SMILES): COc1cccc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)c1
InChIKey: FHLZDDVMTVCEOC-SFTDATJTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 513.55, ALogP 1.48, HBA 6, HBD 5, PSA 185.12, QED 0.24
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(CO)c2)cc1
InChIKey: ZQBDVTJLOHIYJN-SFTDATJTSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 513.55, ALogP 0.96, HBA 6, HBD 6, PSA 196.12, QED 0.2
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: MXFJZXDWWXHXMV-UIOOFZCWSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 559.62, ALogP 3.14, HBA 5, HBD 5, PSA 175.89, QED 0.19
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(N)=O
InChIKey: RIICMTINBCLPOY-UIOOFZCWSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 558.64, ALogP 2.54, HBA 5, HBD 5, PSA 181.68, QED 0.19
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(N)=O
InChIKey: BVKYTKVUMKYONQ-NSOVKSMOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 558.68, ALogP 3.4, HBA 5, HBD 5, PSA 164.61, QED 0.17
Compound (SMILES): NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: XHPUXKQBUUHEIP-DQEYMECFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 545.59, ALogP 2.75, HBA 5, HBD 5, PSA 175.89, QED 0.21
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: NHZSRXRDEWWJJS-CONSDPRKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 593.68, ALogP 4.22, HBA 5, HBD 5, PSA 158.82, QED 0.15
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(N)=O
InChIKey: MDMQULYGCYNXQN-DFBJGRDBSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 501.58, ALogP 3.29, HBA 4, HBD 4, PSA 138.59, QED 0.3
Compound (SMILES): NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: SAJAWNZBKHGJOW-MBMZGMDYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 567.65, ALogP 3.24, HBA 5, HBD 5, PSA 167.27, QED 0.16
Compound (SMILES): NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: ZQUJAHCTHDEZMJ-DQEYMECFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 517.58, ALogP 2.27, HBA 5, HBD 5, PSA 158.82, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(N)=O
InChIKey: CKYKLNXMCJIGPN-NSOVKSMOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 543.66, ALogP 4.32, HBA 4, HBD 4, PSA 138.59, QED 0.24
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N1CCCC(CC(=O)O)C1
InChIKey: WLZQVNRDQZYTID-PEFOLFAWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 556.66, ALogP 5.02, HBA 4, HBD 3, PSA 124.01, QED 0.29
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)Nc1cccc(CC(=O)O)c1
InChIKey: OUZMHHWAGJCAFA-PMERELPUSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 564.64, ALogP 5.57, HBA 4, HBD 4, PSA 132.8, QED 0.17
Compound (SMILES): NCCCC[C@H](NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: TYSBKRRVVCMKQG-NSOVKSMOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 558.68, ALogP 3.4, HBA 5, HBD 5, PSA 164.61, QED 0.17
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: BICNEVCTASLTLM-DQEYMECFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 545.59, ALogP 2.75, HBA 5, HBD 5, PSA 175.89, QED 0.21
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: CWSSLFKLYYDKBD-CONSDPRKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 593.68, ALogP 4.22, HBA 5, HBD 5, PSA 158.82, QED 0.15
Compound (SMILES): C[C@H](NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: NLIWJNDBQYUCSF-DFBJGRDBSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 501.58, ALogP 3.29, HBA 4, HBD 4, PSA 138.59, QED 0.3
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: KHHNQNYSKXXUCV-NSOVKSMOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 567.65, ALogP 3.24, HBA 5, HBD 5, PSA 167.27, QED 0.16
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: KAUWQENTXQTKQG-DQEYMECFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 517.58, ALogP 2.27, HBA 5, HBD 5, PSA 158.82, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: IADFBNIHFKDTRS-NSOVKSMOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 543.66, ALogP 4.32, HBA 4, HBD 4, PSA 138.59, QED 0.24
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1
InChIKey: CXPHOOFGGKZGTC-IRXDYDNUSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 489.55, ALogP 1.53, HBA 6, HBD 5, PSA 175.89, QED 0.27
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O
InChIKey: GIEQMQWMJSYCKB-IRXDYDNUSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 488.57, ALogP 0.93, HBA 6, HBD 5, PSA 181.68, QED 0.26
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O
InChIKey: CPYISUHNJGFCRY-OALUTQOASA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 488.61, ALogP 1.8, HBA 6, HBD 5, PSA 164.61, QED 0.24
Compound (SMILES): NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1
InChIKey: VCJGVCZITQVJET-HOTGVXAUSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 475.52, ALogP 1.14, HBA 6, HBD 5, PSA 175.89, QED 0.29
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1
InChIKey: QQGKYSPTORHWNZ-VXKWHMMOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 523.61, ALogP 2.62, HBA 6, HBD 5, PSA 158.82, QED 0.23
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O
InChIKey: UWVBDELWTIGPFO-BBRMVZONSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 431.51, ALogP 1.69, HBA 5, HBD 4, PSA 138.59, QED 0.43
Compound (SMILES): NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1
InChIKey: ZMGHGYMGQVMACZ-OALUTQOASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 497.58, ALogP 1.63, HBA 6, HBD 5, PSA 167.27, QED 0.24
Compound (SMILES): NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1
InChIKey: GWHSSPUFNDIEEQ-HOTGVXAUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.51, ALogP 0.66, HBA 6, HBD 5, PSA 158.82, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O
InChIKey: CTCTZAXBKWKMKL-OALUTQOASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.6, ALogP 2.71, HBA 5, HBD 4, PSA 138.59, QED 0.35
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCc1ccc(-c2cccs2)cc1)C(=O)N1CCCC(CC(=O)O)C1
InChIKey: PXQPONLRTWLOTH-IJHRGXPZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 486.59, ALogP 3.41, HBA 5, HBD 3, PSA 124.01, QED 0.45
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCc1ccc(-c2cccs2)cc1)C(=O)Nc1cccc(CC(=O)O)c1
InChIKey: DUPWUQYVKWCUOG-NRFANRHFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 494.57, ALogP 3.96, HBA 5, HBD 4, PSA 132.8, QED 0.3
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)s1
InChIKey: KEHDBOGRIVHUBV-ROUUACIJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 503.58, ALogP 1.84, HBA 6, HBD 5, PSA 175.89, QED 0.26
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)s2)cc1
InChIKey: QFGALMYSDQBVRH-VXKWHMMOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 565.65, ALogP 3.2, HBA 6, HBD 5, PSA 175.89, QED 0.19
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3nc4ccccc4s3)s2)cc1
InChIKey: ZWXRGJMHGHMUMB-SFTDATJTSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 622.73, ALogP 3.81, HBA 8, HBD 5, PSA 188.78, QED 0.13
Compound (SMILES): Cc1csc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)c1
InChIKey: VLFDPMJDVIHWPI-ROUUACIJSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 503.58, ALogP 1.84, HBA 6, HBD 5, PSA 175.89, QED 0.26
Compound (SMILES): NC(=O)CC[C@H](NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: KGPPRBTYRFIDAL-GOTSBHOMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 564.66, ALogP 2.6, HBA 6, HBD 5, PSA 181.68, QED 0.19
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(N)=O
InChIKey: MUGAWCXYWNGHML-GOTSBHOMSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 564.66, ALogP 2.6, HBA 6, HBD 5, PSA 181.68, QED 0.19
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIKey: JMWVTDZGNUFBMO-VXKWHMMOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 551.62, ALogP 2.81, HBA 6, HBD 5, PSA 175.89, QED 0.2
Compound (SMILES): NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIKey: UUDTVMMARAFNKG-VXKWHMMOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 551.62, ALogP 2.81, HBA 6, HBD 5, PSA 175.89, QED 0.2
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCOC=O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIKey: GOLLITFKIKKRMV-DQEYMECFSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 579.68, ALogP 3.29, HBA 7, HBD 4, PSA 164.89, QED 0.14
Compound (SMILES): NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIKey: BLDFRIYOIZRRJI-ZEQRLZLVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 579.68, ALogP 3.59, HBA 6, HBD 5, PSA 175.89, QED 0.17
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIKey: FXBVEEBXIZYGRY-DQEYMECFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 573.68, ALogP 3.3, HBA 6, HBD 5, PSA 167.27, QED 0.16
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(=O)Nc1cccc(CC(=O)O)c1
InChIKey: FKTHQTYGTOEBAW-MHZLTWQESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 570.67, ALogP 5.63, HBA 5, HBD 4, PSA 132.8, QED 0.16
Compound (SMILES): Cc1ccsc1-c1ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc1
InChIKey: KSDQQJBQFBNDIC-ROUUACIJSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 503.58, ALogP 1.84, HBA 6, HBD 5, PSA 175.89, QED 0.26
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)Cc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIKey: NIAIEBGBRXKPAO-NHTMILBNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 623.68, ALogP 2.9, HBA 7, HBD 6, PSA 213.19, QED 0.13
Compound (SMILES): NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIKey: MMIHYNVQXYWTFM-PKTZIBPZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 565.65, ALogP 3.2, HBA 6, HBD 5, PSA 175.89, QED 0.19
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIKey: KDDWLGBIYXTPJG-FQEVSTJZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 436.53, ALogP 3.85, HBA 4, HBD 3, PSA 109.49, QED 0.45
Compound (SMILES): CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1
InChIKey: HXPQWNPLNIEJOW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-R(-)-alpha-Methyl[imidazole-2.5(n)]histamine from human recombinant histamine H3 receptor expressed in CHOK1 cell membranes after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.53, ALogP 4.02, HBA 7, HBD 1, PSA 81.14, QED 0.53
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(/C=C/CN2CCN(C(C)C)CC2)cc1
InChIKey: UAMIBPKKKLTAKG-BQYQJAHWSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Radio Ligand Binding Assay: Serial dilutions of compounds (stock in 10 mM DMSO) are prepared by first diluting the compounds in DMSO followed by a 1:50 dilution into assay buffer (10 mM HEPES, pH 8.0, 100 mM NaCl, 5 mM MgCl2, 1 mM CaCl2, 0.5% fatty acid-free BSA, 0.05% Tween-20). The radioligand [3H]4 (example 39) (specific activity 1500 GBq/mmol) is diluted directly into the assay buffer immediately before use to obtain a 20 nM solution. The desired amount of membranes (20 μg/well) is diluted with assay buffer. 50 μL of pre-diluted compound and 50 μL of [3H]4 (example 39) is placed into the bottom of a 96-well well plate. 100 μL of the membrane-suspension is added and the plate stirred for 60 minutes. The reaction is stopped by transfer onto the filter of a 96-well GF/C filter plate (soaked for 1 hour in 0.25% PEI) using a cell harvester.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 431.63, ALogP 4.7, HBA 5, HBD 0, PSA 37.19, QED 0.54
Compound (SMILES): O=C(CCCCCCN(c1ccccn1)c1ccccn1)NO
InChIKey: QKTORDWLHYWRJF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: In Vitro Assay: In vitro HDAC assays were performed using a HDAC fluorescent activity assay kit (Biomol, UK) according to the manufacturer's instructions. Compounds were reduced prior to analysis; 1 mM compound was reduced with 30 mM DTT in DMSO overnight at room temperature, protected from light. Reactions were then set up in a 96-well plate. For each reaction 10 μl compound (5x required concentration in assay buffer) was mixed with 15 ml diluted HeIa Nuclear Extract (30-fold in assay buffer). 25 μl diluted Fluor de Lys substrate (100-fold in assay buffer) was added to each reaction, which were then incubated at 37 C for 1 hour. The reaction was stopped by addition of 50 μl Fluor de Lys Developer (20-fold dilution in assay buffer, plus TSA diluted 100-fold). The reactions were then incubated at room temperature for 10 minutes before fluorescence was measured using a CytoFluor Il Fluorescence Multiwell Plate Reader and CytoFluor Il software with filters set at 360 nM for excitation and 460 nM for emission.
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 314.39, ALogP 3.07, HBA 5, HBD 2, PSA 78.35, QED 0.42
Compound (SMILES): O=C(CCCCCCN(c1ccccn1)c1ccc2ccccc2n1)NO
InChIKey: JMWOJCWEYBYEOY-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: In Vitro Assay: In vitro HDAC assays were performed using a HDAC fluorescent activity assay kit (Biomol, UK) according to the manufacturer's instructions. Compounds were reduced prior to analysis; 1 mM compound was reduced with 30 mM DTT in DMSO overnight at room temperature, protected from light. Reactions were then set up in a 96-well plate. For each reaction 10 μl compound (5x required concentration in assay buffer) was mixed with 15 ml diluted HeIa Nuclear Extract (30-fold in assay buffer). 25 μl diluted Fluor de Lys substrate (100-fold in assay buffer) was added to each reaction, which were then incubated at 37 C for 1 hour. The reaction was stopped by addition of 50 μl Fluor de Lys Developer (20-fold dilution in assay buffer, plus TSA diluted 100-fold). The reactions were then incubated at room temperature for 10 minutes before fluorescence was measured using a CytoFluor Il Fluorescence Multiwell Plate Reader and CytoFluor Il software with filters set at 360 nM for excitation and 460 nM for emission.
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 364.45, ALogP 4.22, HBA 5, HBD 2, PSA 78.35, QED 0.34
Compound (SMILES): NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
InChIKey: JBTQGTQNCVBRNY-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: Compounds of Formula I were screened for their ability to inhibit Jak3 using the general enzyme inhibition assay method, in which the assay mixture contained 500 μM ATP, 10 μM Omnia Y7 peptide (Catalog # IVGN KNZ3071C, Invitrogen Corporation, Carlsbad, Calif.) and 1.5 nM Jak3 in a total volume of 20 μL. GST-tagged human Jak3 kinase domain comprising amino acids 781-1124 was purchased from Invitrogen Corporation, Carlsbad, Calif. (catalog # IVGN PV3855).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.34, ALogP 2.45, HBA 5, HBD 1, PSA 76.52, QED 0.79
Compound (SMILES): O=C(NC1CC1)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12
InChIKey: ZBJDRRTVBWHVAP-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Jak2 Inhibition Assay: Compounds of Formula I were screened for their ability to inhibit Jak2 using the general enzyme inhibition assay method, in which the assay mixture contained 500 μM ATP, 10 μM Omnia® Y7 peptide (Catalog # IVGN KNZ3071C, Invitrogen Corporation, Carlsbad, Calif.) and 4 nM Jak2 in a total volume of 20 μL. Human Jak2 kinase domain comprising amino acids 808-1132 was purchased from Invitrogen Corporation, Carlsbad, Calif. (catalog # IVGN PV4210).
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 366.4, ALogP 2.5, HBA 6, HBD 1, PSA 75.42, QED 0.77
Compound (SMILES): CC1(NC(=O)c2cnn3ccc(N4CCC[C@@H]4c4cncc(F)c4)nc23)CC1
InChIKey: UEWLKIVHINNLJX-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: Compounds of Formula I were screened for their ability to inhibit Jak3 using the general enzyme inhibition assay method, in which the assay mixture contained 500 μM ATP, 10 μM Omnia Y7 peptide (Catalog # IVGN KNZ3071C, Invitrogen Corporation, Carlsbad, Calif.) and 1.5 nM Jak3 in a total volume of 20 μL. GST-tagged human Jak3 kinase domain comprising amino acids 781-1124 was purchased from Invitrogen Corporation, Carlsbad, Calif. (catalog # IVGN PV3855).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.43, ALogP 2.89, HBA 6, HBD 1, PSA 75.42, QED 0.75
Compound (SMILES): CC(C)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12
InChIKey: KOZAUWSJLNLRBA-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Jak2 Inhibition Assay: Compounds of Formula I were screened for their ability to inhibit Jak2 using the general enzyme inhibition assay method, in which the assay mixture contained 500 μM ATP, 10 μM Omnia® Y7 peptide (Catalog # IVGN KNZ3071C, Invitrogen Corporation, Carlsbad, Calif.) and 4 nM Jak2 in a total volume of 20 μL. Human Jak2 kinase domain comprising amino acids 808-1132 was purchased from Invitrogen Corporation, Carlsbad, Calif. (catalog # IVGN PV4210).
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 368.42, ALogP 2.74, HBA 6, HBD 1, PSA 75.42, QED 0.77
Compound (SMILES): O=C(NC1(C(F)(F)F)CC1)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12
InChIKey: NRXYESAXZCGGAF-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: Compounds of Formula I were screened for their ability to inhibit Jak3 using the general enzyme inhibition assay method, in which the assay mixture contained 500 μM ATP, 10 μM Omnia Y7 peptide (Catalog # IVGN KNZ3071C, Invitrogen Corporation, Carlsbad, Calif.) and 1.5 nM Jak3 in a total volume of 20 μL. GST-tagged human Jak3 kinase domain comprising amino acids 781-1124 was purchased from Invitrogen Corporation, Carlsbad, Calif. (catalog # IVGN PV3855).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.4, ALogP 3.43, HBA 6, HBD 1, PSA 75.42, QED 0.64
Compound (SMILES): O=C(NCC1CC1)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12
InChIKey: YIKVOJGIIXEFHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: Compounds of Formula I were screened for their ability to inhibit Jak3 using the general enzyme inhibition assay method, in which the assay mixture contained 500 μM ATP, 10 μM Omnia Y7 peptide (Catalog # IVGN KNZ3071C, Invitrogen Corporation, Carlsbad, Calif.) and 1.5 nM Jak3 in a total volume of 20 μL. GST-tagged human Jak3 kinase domain comprising amino acids 781-1124 was purchased from Invitrogen Corporation, Carlsbad, Calif. (catalog # IVGN PV3855).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.43, ALogP 2.74, HBA 6, HBD 1, PSA 75.42, QED 0.74
Compound (SMILES): CNC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12
InChIKey: AOJFJIKCNFEJMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: Compounds of Formula I were screened for their ability to inhibit Jak3 using the general enzyme inhibition assay method, in which the assay mixture contained 500 μM ATP, 10 μM Omnia Y7 peptide (Catalog # IVGN KNZ3071C, Invitrogen Corporation, Carlsbad, Calif.) and 1.5 nM Jak3 in a total volume of 20 μL. GST-tagged human Jak3 kinase domain comprising amino acids 781-1124 was purchased from Invitrogen Corporation, Carlsbad, Calif. (catalog # IVGN PV3855).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.36, ALogP 1.96, HBA 6, HBD 1, PSA 75.42, QED 0.79
Compound (SMILES): C[C@@H](NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)C1CC1
InChIKey: HRNZKBRSPYYSBU-FZKQIMNGSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: Compounds of Formula I were screened for their ability to inhibit Jak3 using the general enzyme inhibition assay method, in which the assay mixture contained 500 μM ATP, 10 μM Omnia Y7 peptide (Catalog # IVGN KNZ3071C, Invitrogen Corporation, Carlsbad, Calif.) and 1.5 nM Jak3 in a total volume of 20 μL. GST-tagged human Jak3 kinase domain comprising amino acids 781-1124 was purchased from Invitrogen Corporation, Carlsbad, Calif. (catalog # IVGN PV3855).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.45, ALogP 3.13, HBA 6, HBD 1, PSA 75.42, QED 0.72
Compound (SMILES): C[C@H](NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)C1CC1
InChIKey: HRNZKBRSPYYSBU-SCLBCKFNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Jak2 Inhibition Assay: Compounds of Formula I were screened for their ability to inhibit Jak2 using the general enzyme inhibition assay method, in which the assay mixture contained 500 μM ATP, 10 μM Omnia® Y7 peptide (Catalog # IVGN KNZ3071C, Invitrogen Corporation, Carlsbad, Calif.) and 4 nM Jak2 in a total volume of 20 μL. Human Jak2 kinase domain comprising amino acids 808-1132 was purchased from Invitrogen Corporation, Carlsbad, Calif. (catalog # IVGN PV4210).
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 394.45, ALogP 3.13, HBA 6, HBD 1, PSA 75.42, QED 0.72
Compound (SMILES): Cc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3CC3)c2n1
InChIKey: XCCJJNIKWGXTSP-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: TrkA ELISA Assay: An enzyme-linked immunosorbant assay (ELISA) was used to assess TrkA kinase activity in the presence of inhibitors. Immulon 4HBX 384-well microtiter plates (Thermo part #8755) were coated with a 0.025 mg/mL solution of poly (Glu, Ala, Tyr; 6:3:1; Sigma P3899). Various concentrations of test compound, 2.5 nM TrkA (Invitrogen Corp., histidine-tagged recombinant human TrkA, cytoplasmic domain), and 500 uM ATP were incubated for 25 minutes at ambient temperature in the coated plates while shaking. The assay buffer consisted of 25 mM MOPS pH 7.5, 0.005% (v/v) Triton X-100 and 5 mM MgCl2. The reaction mixture was removed from the plate by washing with PBS containing 0.1% (v/v) Tween 20. The phosphorylated reaction product was detected using 0.2 ug/mL of a phosphotyrosine specific monoclonal antibody (clone PY20) conjugated to horseradish peroxidase in conjunction with the TMB Peroxidase Substrate System (KPL). After the addition of 1M phosphoric acid, the chromogenic substrate color intensity was quantitated via absorbance at 450 nm.
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 380.43, ALogP 2.81, HBA 6, HBD 1, PSA 75.42, QED 0.75
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: RUNFYOCZSWNWFH-OJWOGGGRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki > 11500 nM (pChEMBL 4.939000129699707)
Descriptors: MW 576.02, ALogP 4.27, HBA 9, HBD 4, PSA 168.81, QED 0.26
Compound (SMILES): N[C@H]1CCCN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: DRSGGAHSPDXOOW-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by kinase-Glo assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 415.47, ALogP 3.66, HBA 6, HBD 2, PSA 84.14, QED 0.68
Compound (SMILES): C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: XTWKGZGHOUXMKG-OLZOCXBDSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.5, ALogP 3.91, HBA 6, HBD 2, PSA 84.14, QED 0.66
Compound (SMILES): Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: OXMLPWDSSOSNEW-NSHDSACASA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of recombinant human PIM3 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 430.48, ALogP 3.25, HBA 7, HBD 3, PSA 110.16, QED 0.59
Compound (SMILES): N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: LYAZTMOXEBYWIS-OLZOCXBDSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.48, ALogP 4.72, HBA 5, HBD 2, PSA 80.9, QED 0.65
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: YKTHPBIEPMMOPM-MJBXVCDLSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.51, ALogP 4.97, HBA 5, HBD 2, PSA 80.9, QED 0.62
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(Br)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: AMMKZXLXQZTHBG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 by time-resolved fluorescence or time-resolved fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 435.29, ALogP 4.11, HBA 5, HBD 3, PSA 105.38, QED 0.37
Compound (SMILES): CC[C@H](NC(=O)CCc1ccc(-c2nccs2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: RESDGLIYQGGYGR-HOTGVXAUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 446.53, ALogP 1.47, HBA 6, HBD 4, PSA 151.48, QED 0.39
Compound (SMILES): CC[C@H](NC(=O)CCc1ccc(-c2ccsc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: AEOWLQGPNGMHBP-ROUUACIJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 445.54, ALogP 2.08, HBA 5, HBD 4, PSA 138.59, QED 0.4
Compound (SMILES): CC[C@H](NC(=O)CCc1ccc(-c2nc3ccccc3s2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: XLKQIIIKETWLMI-HKUYNNGSSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 496.59, ALogP 2.63, HBA 6, HBD 4, PSA 151.48, QED 0.3
Compound (SMILES): CC[C@H](NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: YWXFICBFTYVHJU-PMACEKPBSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 439.51, ALogP 2.02, HBA 4, HBD 4, PSA 138.59, QED 0.4
Compound (SMILES): CC[C@H](NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: JYGPMNNMAQCQMG-PMACEKPBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 438.53, ALogP 1.42, HBA 4, HBD 4, PSA 144.38, QED 0.4
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: VXYUSBYRYYLNHT-PMACEKPBSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.5, ALogP 2.56, HBA 3, HBD 3, PSA 101.29, QED 0.58
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: DKTMPYACSYBQIF-VXKWHMMOSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 482.58, ALogP 1.73, HBA 5, HBD 5, PSA 164.61, QED 0.24
Compound (SMILES): NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: SAIHVCSOGMUZPK-OALUTQOASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 469.49, ALogP 1.08, HBA 5, HBD 5, PSA 175.89, QED 0.29