lovingscience/chembl-v37-raw-activities huggingface dataset:
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: 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 = 134 nM (pChEMBL 6.869999885559082)
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: 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 = 226 nM (pChEMBL 6.650000095367432)
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: 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 > 1000 nM (pChEMBL 6)
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-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 > 1000 nM (pChEMBL 6)
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-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 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: 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 469.49, ALogP 1.08, HBA 5, 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(-c2ccccc2)cc1
InChIKey: IIRLMDJELCRLPB-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 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 517.58, ALogP 2.55, HBA 5, HBD 5, PSA 158.82, QED 0.23
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: MXXLMDWJDJQNCZ-KXBFYZLASA-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 425.49, ALogP 1.63, HBA 4, 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(-c2ccccc2)cc1
InChIKey: OTOPPWBRBAVQCM-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 491.55, ALogP 1.57, HBA 5, 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(-c2ccccc2)cc1
InChIKey: LHURUBKIFBZDNZ-OALUTQOASA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.48, ALogP 0.6, HBA 5, 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(-c2ccccc2)cc1)C(N)=O
InChIKey: MTMSSQNYFAAJSR-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 467.57, ALogP 2.65, HBA 4, HBD 4, PSA 138.59, QED 0.36
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)N1CCCC(CC(=O)O)C1
InChIKey: XTHLTIMASWPNRH-AKRCKQFNSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.56, ALogP 3.35, HBA 4, HBD 3, PSA 124.01, QED 0.45
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)Nc1cccc(CC(=O)O)c1
InChIKey: SJWYFGLDVUQIEF-DEOSSOPVSA-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 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 488.54, ALogP 3.9, HBA 4, HBD 4, PSA 132.8, QED 0.31
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(N)c2)cc1
InChIKey: HXQNDQXHRNVKIA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 498.54, ALogP 1.05, HBA 6, HBD 6, PSA 201.91, QED 0.21
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(O)c2)cc1
InChIKey: UIEDXQBYCVBGGE-PMACEKPBSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.52, ALogP 1.18, HBA 6, HBD 6, PSA 196.12, QED 0.22
Compound (SMILES): CC[C@H](NC(=O)CCc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: BBERXYYXGJGELS-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.51, ALogP 1.92, HBA 6, HBD 4, PSA 181.73, QED 0.25
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: YUUVADHCMFJYGO-PMACEKPBSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.53, ALogP 1.17, HBA 6, HBD 6, PSA 213.19, QED 0.2
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: 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 > 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: 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 > 1000 nM (pChEMBL 6)
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: 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 > 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: 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 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: 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 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: 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 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: 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 > 1000 nM (pChEMBL 6)
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: 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 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: 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 = 6.6 nM (pChEMBL 8.180000305175781)
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: 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 = 49 nM (pChEMBL 7.309999942779541)
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: 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 = 168 nM (pChEMBL 6.78000020980835)
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: 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 = 3.5 nM (pChEMBL 8.460000038146973)
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: 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 = 7.8 nM (pChEMBL 8.109999656677246)
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: 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 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: 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 = 645 nM (pChEMBL 6.190000057220459)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 = 10.5 nM (pChEMBL 7.980000019073486)
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: 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 = 232 nM (pChEMBL 6.630000114440918)
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: 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 = 854 nM (pChEMBL 6.070000171661377)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 = 729 nM (pChEMBL 6.139999866485596)
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-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 > 10000 nM (pChEMBL 5)
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: 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 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: 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 = 204 nM (pChEMBL 6.690000057220459)
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: 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 > 1000 nM (pChEMBL 6)
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: 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 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: 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 = 140 nM (pChEMBL 6.849999904632568)
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: 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 = 62 nM (pChEMBL 7.210000038146973)
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-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 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: 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 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: 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 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: 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 = 94 nM (pChEMBL 7.03000020980835)
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: 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 = 116 nM (pChEMBL 6.940000057220459)
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: 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 > 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)CCc1ccc(-c2ccc(-c3ccccc3)s2)cc1
InChIKey: QFGALMYSDQBVRH-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 = 2.58 nM (pChEMBL 8.59000015258789)
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: 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 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: 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 > 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: 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 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: 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 > 1000 nM (pChEMBL 6)
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: 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 = 15.1 nM (pChEMBL 7.820000171661377)
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: 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 = 933 nM (pChEMBL 6.03000020980835)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 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-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 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: 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 > 1000 nM (pChEMBL 6)
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: 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 = 766 nM (pChEMBL 6.119999885559082)
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: 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 = 520 nM (pChEMBL 6.28000020980835)
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: 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 > 1000 nM (pChEMBL 6)
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: 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 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.53, ALogP 3.85, HBA 4, HBD 3, PSA 109.49, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1nc(C)c3ccccc3n1)C1=NCCN12
InChIKey: WDWDEKNARRTAAI-GOSISDBHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 483.58, ALogP 1.92, HBA 9, HBD 1, PSA 108.77, QED 0.56
Compound (SMILES): Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3cc(F)ccc3F)N3CCN=C23)nc2ccccc12
InChIKey: DWBILHVCBQIJKX-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Enzyme Inhibition Assay : DPP4 activity was measured using a continuous fluorometric assay. The substrate, Gly-Pro-AMC, was cleaved by DPP4 to release the fluorescent AMC group. The reaction was monitored at the excitation wavelength of 360 nm and emission wavelength of 460 nm in a black 384-well plate using a PHERAstar Plus plate reader (BMG Labtech., Inc.) set at 37° C. The 30 μl assay solution contained 20 pM recombinant human DPP4 and 50 μM Gly-Pro-AMC substrate in assay buffer (100 mM HEPES, 100 mM NaCl, 0.1 mg/ml BSA, pH 7.5). The reaction was linear for at least 30 min (initial velocity) after addition of the substrate (no inhibitor control). All materials and reagents were pre-incubated at 37° C. prior to start of the experiment.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 557.61, ALogP 3.22, HBA 9, HBD 1, PSA 108.77, QED 0.4
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1nc(C)c3ccccc3n1)C1=NCCCN12
InChIKey: ZRWMIHVRYPKICQ-LJQANCHMSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 497.61, ALogP 2.31, HBA 9, HBD 1, PSA 108.77, QED 0.55
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1nc(C)c3ccccc3n1)C1=NCCN12
InChIKey: ZWKWPVARAOYCNW-LJQANCHMSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 499.62, ALogP 2.86, HBA 9, HBD 1, PSA 108.77, QED 0.54
Compound (SMILES): Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3cccc(F)c3)N3CCN=C23)nc2ccccc12
InChIKey: PUUKUAAIHRSDSZ-OAQYLSRUSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 539.62, ALogP 3.08, HBA 9, HBD 1, PSA 108.77, QED 0.42
Compound (SMILES): Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3ccccc3)N3CCN=C23)nc2ccccc12
InChIKey: MNNYDJITSGUEIZ-OAQYLSRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Enzyme Inhibition Assay : DPP4 activity was measured using a continuous fluorometric assay. The substrate, Gly-Pro-AMC, was cleaved by DPP4 to release the fluorescent AMC group. The reaction was monitored at the excitation wavelength of 360 nm and emission wavelength of 460 nm in a black 384-well plate using a PHERAstar Plus plate reader (BMG Labtech., Inc.) set at 37° C. The 30 μl assay solution contained 20 pM recombinant human DPP4 and 50 μM Gly-Pro-AMC substrate in assay buffer (100 mM HEPES, 100 mM NaCl, 0.1 mg/ml BSA, pH 7.5). The reaction was linear for at least 30 min (initial velocity) after addition of the substrate (no inhibitor control). All materials and reagents were pre-incubated at 37° C. prior to start of the experiment.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 521.63, ALogP 2.94, HBA 9, HBD 1, PSA 108.77, QED 0.43
Compound (SMILES): Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3CC3CC3)N3CCN=C23)nc2ccccc12
InChIKey: ZCLGDGHKXSQCOW-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Enzyme Inhibition Assay : DPP4 activity was measured using a continuous fluorometric assay. The substrate, Gly-Pro-AMC, was cleaved by DPP4 to release the fluorescent AMC group. The reaction was monitored at the excitation wavelength of 360 nm and emission wavelength of 460 nm in a black 384-well plate using a PHERAstar Plus plate reader (BMG Labtech., Inc.) set at 37° C. The 30 μl assay solution contained 20 pM recombinant human DPP4 and 50 μM Gly-Pro-AMC substrate in assay buffer (100 mM HEPES, 100 mM NaCl, 0.1 mg/ml BSA, pH 7.5). The reaction was linear for at least 30 min (initial velocity) after addition of the substrate (no inhibitor control). All materials and reagents were pre-incubated at 37° C. prior to start of the experiment.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 485.6, ALogP 2.3, HBA 9, HBD 1, PSA 108.77, QED 0.59
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1ccc(OC)cc1)C1=NCCCN12
InChIKey: NMVRFVWHJJQLAA-LJQANCHMSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.57, ALogP 2.06, HBA 8, HBD 1, PSA 92.22, QED 0.69
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1cccc3ccccc13)C1=NCCCN12
InChIKey: RIMHBNSDKFHPQR-JOCHJYFZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 22406 nM (pChEMBL 4.650000095367432)
Descriptors: MW 481.6, ALogP 3.21, HBA 7, HBD 1, PSA 82.99, QED 0.58
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1ccccc1C#N)C1=NCCN12
InChIKey: SCLSQCJVZCJCFD-LJQANCHMSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.53, ALogP 1.54, HBA 8, HBD 1, PSA 106.78, QED 0.72
Compound (SMILES): Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3CC3CC3(F)F)N3CCN=C23)nc2ccccc12
InChIKey: HKOBPFKUFXOBBK-ZYMOGRSISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 14740 nM (pChEMBL 4.829999923706055)
Descriptors: MW 521.58, ALogP 2.55, HBA 9, HBD 1, PSA 108.77, QED 0.55
Compound (SMILES): Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3CC3CCC3)N3CCN=C23)nc2ccccc12
InChIKey: BFDQAZAVLYSIPZ-LJQANCHMSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 3052 nM (pChEMBL 5.510000228881836)
Descriptors: MW 499.62, ALogP 2.69, HBA 9, HBD 1, PSA 108.77, QED 0.57
Compound (SMILES): Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3ccccc3C#N)N3CCN=C23)nc2ccccc12
InChIKey: DSAKKFXFAOKZAC-JOCHJYFZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 15288 nM (pChEMBL 4.820000171661377)
Descriptors: MW 546.64, ALogP 2.81, HBA 10, HBD 1, PSA 132.56, QED 0.4
Compound (SMILES): CNC(=O)c1ccc(-c2nccnc2C2CCN(c3ccc4ccc(Cl)cc4n3)CC2)cc1F
InChIKey: LEBCYBIUSVYALI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: IMAP TR-FRET Assay: IMAP TR-FRET progressive binding system, FAM-cAMP substrate were from Molecular Devices (Sunnyvale, Calif.). The PDE IMAP assay was conducted in a 384-well black Greiner polypropylene plate (Sigma, St. Louis, Mo.). PDE inhibitors were serial diluted in 100% DMSO and dispensed into assay plate at 200 mL per well using Echo® Liquid Handling System from LABCYTE. Ten μL of PDE enzyme in IMAP reaction buffer (10 mM Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, and 0.01% Tween-20) was added into the assay wells. The PDE enzyme concentration used was based on each lot of enzyme activity, to ensure enzyme reaction falls in a linear range under assay condition. 1.4 nM of PDE2 or 8 μM PDE10 were used in the assay system. Enzyme was pre-incubated with inhibitors for 60 minutes at room temperature before addition of 10 uL of substrate addition, which results in 100 nM of FAM-cAMP in the reaction.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.96, ALogP 5.23, HBA 5, HBD 1, PSA 71.01, QED 0.44
Compound (SMILES): CNC(=O)c1ccc(-c2nccnc2C2CCN(c3ccc4ccc(F)cc4n3)CC2)cc1F
InChIKey: DLYLBQBKLQHKEF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: IMAP TR-FRET Assay: IMAP TR-FRET progressive binding system, FAM-cAMP substrate were from Molecular Devices (Sunnyvale, Calif.). The PDE IMAP assay was conducted in a 384-well black Greiner polypropylene plate (Sigma, St. Louis, Mo.). PDE inhibitors were serial diluted in 100% DMSO and dispensed into assay plate at 200 mL per well using Echo® Liquid Handling System from LABCYTE. Ten μL of PDE enzyme in IMAP reaction buffer (10 mM Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, and 0.01% Tween-20) was added into the assay wells. The PDE enzyme concentration used was based on each lot of enzyme activity, to ensure enzyme reaction falls in a linear range under assay condition. 1.4 nM of PDE2 or 8 μM PDE10 were used in the assay system. Enzyme was pre-incubated with inhibitors for 60 minutes at room temperature before addition of 10 uL of substrate addition, which results in 100 nM of FAM-cAMP in the reaction.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.5, ALogP 4.71, HBA 5, HBD 1, PSA 71.01, QED 0.48
Compound (SMILES): CNC(=O)c1ccc(-c2nccnc2C2CCN(c3ccc4ccccc4n3)CC2)cc1F
InChIKey: DWFAXOJYNLLLLH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET Assay: IMAP TR-FRET progressive binding system, FAM-cAMP substrate were from Molecular Devices (Sunnyvale, Calif.). The PDE IMAP assay was conducted in a 384-well black Greiner polypropylene plate (Sigma, St. Louis, Mo.). PDE inhibitors were serial diluted in 100% DMSO and dispensed into assay plate at 200 mL per well using Echo® Liquid Handling System from LABCYTE. Ten μL of PDE enzyme in IMAP reaction buffer (10 mM Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, and 0.01% Tween-20) was added into the assay wells. The PDE enzyme concentration used was based on each lot of enzyme activity, to ensure enzyme reaction falls in a linear range under assay condition. 1.4 nM of PDE2 or 8 μM PDE10 were used in the assay system. Enzyme was pre-incubated with inhibitors for 60 minutes at room temperature before addition of 10 uL of substrate addition, which results in 100 nM of FAM-cAMP in the reaction.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 441.51, ALogP 4.57, HBA 5, HBD 1, PSA 71.01, QED 0.5
Compound (SMILES): CNC(=O)c1ccc(-c2nccnc2C2CCN(c3ccc4cc(F)ccc4n3)CC2)cc1F
InChIKey: WZEAPCRPXBGWOP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET Assay: IMAP TR-FRET progressive binding system, FAM-cAMP substrate were from Molecular Devices (Sunnyvale, Calif.). The PDE IMAP assay was conducted in a 384-well black Greiner polypropylene plate (Sigma, St. Louis, Mo.). PDE inhibitors were serial diluted in 100% DMSO and dispensed into assay plate at 200 mL per well using Echo® Liquid Handling System from LABCYTE. Ten μL of PDE enzyme in IMAP reaction buffer (10 mM Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, and 0.01% Tween-20) was added into the assay wells. The PDE enzyme concentration used was based on each lot of enzyme activity, to ensure enzyme reaction falls in a linear range under assay condition. 1.4 nM of PDE2 or 8 μM PDE10 were used in the assay system. Enzyme was pre-incubated with inhibitors for 60 minutes at room temperature before addition of 10 uL of substrate addition, which results in 100 nM of FAM-cAMP in the reaction.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 459.5, ALogP 4.71, HBA 5, HBD 1, PSA 71.01, QED 0.48