lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCc1ccco1)Nc1nnc2n1CCS2
InChIKey: FTQQHEPHJLKUHN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged TNKS2 (unknown origin) expressed in baculovirus infected sf21 cells after 60 mins by LC-MS analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 264.31, ALogP 1.55, HBA 6, HBD 1, PSA 72.95, QED 0.91
Compound (SMILES): O=C(CCn1cncn1)Nc1nnc2n1CCS2
InChIKey: SKAULWZTEVEEPZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged TNKS2 (unknown origin) expressed in baculovirus infected sf21 cells after 60 mins by LC-MS analysis
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 265.3, ALogP 0, HBA 8, HBD 1, PSA 90.52, QED 0.84
Compound (SMILES): [3H]C([3H])([3H])Oc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: TZKQFDIFVZAYER-RLXJOQACSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Competitive binding affinity to human recombinant GPR35 expressed in CHO cells by scintillation counting analysis in presence of CaCl2
Measurement: Kd = 5.92 nM (pChEMBL 8.229999542236328)
Descriptors: MW 418.2, ALogP 3.51, HBA 5, HBD 2, PSA 105.84, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)c(F)c1
InChIKey: WLZBCJBUOLWPFY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at C-terminal beta-galactosidase tagged human recombinant GPR35 expressed in CHO cells after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 4.45 nM (pChEMBL 8.350000381469727)
Descriptors: MW 436.19, ALogP 3.65, HBA 5, HBD 2, PSA 105.84, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1F
InChIKey: HCMGOMCPWNDASB-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at C-terminal beta-galactosidase tagged human recombinant GPR35 expressed in CHO cells after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 4.37 nM (pChEMBL 8.359999656677246)
Descriptors: MW 436.19, ALogP 3.65, HBA 5, HBD 2, PSA 105.84, QED 0.65
Compound (SMILES): COc1cc(F)c(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)c(F)c1
InChIKey: GDUANFXPOZTYKS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at C-terminal beta-galactosidase tagged human recombinant GPR35 expressed in CHO cells after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 5.54 nM (pChEMBL 8.260000228881836)
Descriptors: MW 454.18, ALogP 3.79, HBA 5, HBD 2, PSA 105.84, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: CVGSJQCEOMANDN-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at C-terminal beta-galactosidase tagged human recombinant GPR35 expressed in CHO cells after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 353.33, ALogP 3.06, HBA 5, HBD 2, PSA 105.84, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: UVEVEDKDYQVRGA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at C-terminal beta-galactosidase tagged human recombinant GPR35 expressed in CHO cells after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 369.33, ALogP 2.76, HBA 6, HBD 2, PSA 115.07, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)cc3c(=O)cc(C(=O)O)oc23)c(F)c1
InChIKey: RTSDWCLRLRCROX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at C-terminal beta-galactosidase tagged human recombinant GPR35 expressed in CHO cells after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 6.06 nM (pChEMBL 8.220000267028809)
Descriptors: MW 391.74, ALogP 3.54, HBA 5, HBD 2, PSA 105.84, QED 0.7
Compound (SMILES): O=C(O)COc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: WXMCOLGPDOYHNK-UITAMQMPSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at C-terminal beta-galactosidase tagged human recombinant GPR35 expressed in CHO cells after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 279.27, ALogP 1.47, HBA 5, HBD 2, PSA 92.7, QED 0.81
Compound (SMILES): CSc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(F)(F)F)nn12
InChIKey: ZVURGRBGOSQMCA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domains PDE3A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.23, ALogP 5.03, HBA 5, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc[n+](Cc2ccccc2Cl)c1.[Cl-]
InChIKey: NVNFCIHGTUROJR-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.88, ALogP 4, HBA 5, HBD 1, PSA 93.13, QED 0.38
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc[n+](Cc2cccc(F)c2)c1.[Cl-]
InChIKey: NSAUSPOJFGJJFQ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.43, ALogP 3.49, HBA 5, HBD 1, PSA 93.13, QED 0.4
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc[n+](Cc2cccc(Cl)c2)c1.[Cl-]
InChIKey: AYCOVPDAJSVEKM-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 442.88, ALogP 4, HBA 5, HBD 1, PSA 93.13, QED 0.38
Compound (SMILES): Cc1cccc(C[n+]2cccc(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)c2)c1.[Cl-]
InChIKey: VZMYKUATGOKKEK-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 422.46, ALogP 3.66, HBA 5, HBD 1, PSA 93.13, QED 0.4
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc[n+](Cc2ccc(F)cc2)c1.[Cl-]
InChIKey: OYPOZPHJRPTOKI-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 426.43, ALogP 3.49, HBA 5, HBD 1, PSA 93.13, QED 0.4
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc[n+](Cc2ccccc2F)cc1.[Cl-]
InChIKey: HBQXRADLWTVSGZ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 426.43, ALogP 3.49, HBA 5, HBD 1, PSA 93.13, QED 0.4
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc[n+](Cc2ccccc2Cl)cc1.[Cl-]
InChIKey: QTDLKSPWGACSAP-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 442.88, ALogP 4, HBA 5, HBD 1, PSA 93.13, QED 0.38
Compound (SMILES): Cc1ccccc1C[n+]1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1.[Cl-]
InChIKey: SJTZINCAQJKBEJ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 422.46, ALogP 3.66, HBA 5, HBD 1, PSA 93.13, QED 0.4
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc[n+](Cc2cccc(F)c2)cc1.[Cl-]
InChIKey: BJYLTPFYVQPTRD-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.43, ALogP 3.49, HBA 5, HBD 1, PSA 93.13, QED 0.4
Compound (SMILES): Cc1cccc(C[n+]2ccc(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)cc2)c1.[Cl-]
InChIKey: ZOUISPYSVWNBPX-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 422.46, ALogP 3.66, HBA 5, HBD 1, PSA 93.13, QED 0.4
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc[n+](Cc2cccc(Cl)c2)cc1.[Cl-]
InChIKey: KRTRNXPTGZACEK-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 442.88, ALogP 4, HBA 5, HBD 1, PSA 93.13, QED 0.38
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc[n+](Cc2ccc(F)cc2)cc1.[Cl-]
InChIKey: PKKXXHVZMPLOIT-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 426.43, ALogP 3.49, HBA 5, HBD 1, PSA 93.13, QED 0.4
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc[n+](Cc2ccc(Cl)c(Cl)c2)cc1.[Cl-]
InChIKey: XLAPDIKTRLXRFU-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 477.33, ALogP 4.65, HBA 5, HBD 1, PSA 93.13, QED 0.34
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc[n+](Cc2ccc(Cl)cc2Cl)cc1.[Cl-]
InChIKey: CVAGDBZKCJJJSD-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 477.33, ALogP 4.65, HBA 5, HBD 1, PSA 93.13, QED 0.34
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc[n+](Cc2ccccc2F)c1.[Cl-]
InChIKey: WZKDTJFNEURGPA-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 426.43, ALogP 3.49, HBA 5, HBD 1, PSA 93.13, QED 0.4
Compound (SMILES): CCC1c2c(nc3c(c2N)CCCC3)Oc2c1c(=O)oc1ccccc21
InChIKey: RITQLPXGOBXXJX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 348.4, ALogP 4.3, HBA 5, HBD 1, PSA 78.35, QED 0.66
Compound (SMILES): CCCCC1c2c(nc3c(c2N)CCCC3)Oc2c1c(=O)oc1ccccc21
InChIKey: XSENQSLYGBWOAD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 376.46, ALogP 5.08, HBA 5, HBD 1, PSA 78.35, QED 0.65
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: GMUOLTAXOQFSCB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 396.45, ALogP 4.93, HBA 5, HBD 1, PSA 78.35, QED 0.41
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc(F)c1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: JSMOJRVVJOBNCY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 414.44, ALogP 5.07, HBA 5, HBD 1, PSA 78.35, QED 0.39
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(F)cc1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: DHAXWBWQDZCBTC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 414.44, ALogP 5.07, HBA 5, HBD 1, PSA 78.35, QED 0.39
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1Cl)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: GGYOBJKJCOTCNG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 430.89, ALogP 5.59, HBA 5, HBD 1, PSA 78.35, QED 0.35
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc(Cl)c1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: KIPNZDMWXFZOHX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.89, ALogP 5.59, HBA 5, HBD 1, PSA 78.35, QED 0.35
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(Cl)cc1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: RHARXOISERKWSN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.89, ALogP 5.59, HBA 5, HBD 1, PSA 78.35, QED 0.35
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(Cl)cc1Cl)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: ITQOMDDZMBJVCP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.34, ALogP 6.24, HBA 5, HBD 1, PSA 78.35, QED 0.3
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc([N+](=O)[O-])c1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: JBAXSCCUCJLJCH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 441.44, ALogP 4.84, HBA 7, HBD 1, PSA 121.49, QED 0.24
Compound (SMILES): Cc1ccc(C2c3c(nc4c(c3N)CCCC4)Oc3c2c(=O)oc2ccccc32)cc1
InChIKey: WDXBVMSYHHZRAR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.47, ALogP 5.24, HBA 5, HBD 1, PSA 78.35, QED 0.38
Compound (SMILES): COc1ccc(C2c3c(nc4c(c3N)CCCC4)Oc3c2c(=O)oc2ccccc32)cc1
InChIKey: RTUITKWAKPZDLQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 426.47, ALogP 4.94, HBA 6, HBD 1, PSA 87.58, QED 0.4
Compound (SMILES): COc1ccc(C2c3c(nc4c(c3N)CCCC4)Oc3c2c(=O)oc2ccccc32)cc1OC
InChIKey: VDZUTMLPMJJFJD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 456.5, ALogP 4.95, HBA 7, HBD 1, PSA 96.81, QED 0.38
Compound (SMILES): COc1cc(C2c3c(nc4c(c3N)CCCC4)Oc3c2c(=O)oc2ccccc32)cc(OC)c1OC
InChIKey: ZUQNTNSEANZUTB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 486.52, ALogP 4.96, HBA 8, HBD 1, PSA 106.04, QED 0.36
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc4c(c1)OCO4)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: YXYRFCNQLNNOST-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 440.46, ALogP 4.66, HBA 7, HBD 1, PSA 96.81, QED 0.38
Compound (SMILES): Nc1c2c(nc3c1C(c1ccncc1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: JTSNOIBVMLQPFN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.43, ALogP 4.33, HBA 6, HBD 1, PSA 91.24, QED 0.42
Compound (SMILES): Nc1c2c(nc3c1C(c1cccs1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: PRYUGIMEVRSVAV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 402.48, ALogP 5, HBA 6, HBD 1, PSA 78.35, QED 0.4
Compound (SMILES): CC1c2c(nc3c(c2N)CCCC3)Oc2c1c(=O)oc1ccccc21
InChIKey: ZCIBDHUJBTVCMZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 334.38, ALogP 3.91, HBA 5, HBD 1, PSA 78.35, QED 0.63
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(C)c1=O
InChIKey: UEUAULUPWUEHIO-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 using Gly-pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 276.34, ALogP -0.5, HBA 6, HBD 1, PSA 73.26, QED 0.74
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(CC#CC)c1=O
InChIKey: OLQXVSOYOOMEQI-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 using Gly-pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 2177.5 nM (pChEMBL 5.659999847412109)
Descriptors: MW 314.39, ALogP -0.02, HBA 6, HBD 1, PSA 73.26, QED 0.8
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2)c1=O
InChIKey: GEASAYGDKVRAMO-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 using Gly-pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 1.01, HBA 6, HBD 1, PSA 73.26, QED 0.83
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ncccn2)c1=O
InChIKey: FGZNWCNJOLTLHF-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP-9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP -0.2, HBA 8, HBD 1, PSA 99.04, QED 0.76
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2nc3ccccc3[nH]2)c1=O
InChIKey: YVFRUBWAYRHIRX-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP-9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 0.89, HBA 7, HBD 2, PSA 101.94, QED 0.64
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccccc3n2)c1=O
InChIKey: UQXZWOAEVRHHOF-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP-9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.49, ALogP 1.56, HBA 7, HBD 1, PSA 86.15, QED 0.67
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3c(ccc4ccccc43)n2)c1=O
InChIKey: NTHBVPQZWBGHQV-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP-9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.55, ALogP 2.71, HBA 7, HBD 1, PSA 86.15, QED 0.38
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(Br)ccc3n2)c1=O
InChIKey: IRBQSRFDQHFUPM-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP-9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.38, ALogP 2.32, HBA 7, HBD 1, PSA 86.15, QED 0.58
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(Cl)ccc3n2)c1=O
InChIKey: CBELSOBXHKFTDF-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP-9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.93, ALogP 2.21, HBA 7, HBD 1, PSA 86.15, QED 0.63
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(F)ccc3n2)c1=O
InChIKey: QIHMOUKJDLOSDC-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP-9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.48, ALogP 1.7, HBA 7, HBD 1, PSA 86.15, QED 0.65
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(C)ccc3n2)c1=O
InChIKey: QCTNBSORTFEAEF-LJQANCHMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP-9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 1.87, HBA 7, HBD 1, PSA 86.15, QED 0.66
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(OC)ccc3n2)c1=O
InChIKey: FJXWXOWWURDLGA-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP-9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.51, ALogP 1.57, HBA 8, HBD 1, PSA 95.38, QED 0.61
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccc(Cl)cc3n2)c1=O
InChIKey: MRWKTDPDQXVRSA-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 437.93, ALogP 2.21, HBA 7, HBD 1, PSA 86.15, QED 0.63
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccc(F)cc3n2)c1=O
InChIKey: LRJXBQIWFWQGFB-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP-9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.48, ALogP 1.7, HBA 7, HBD 1, PSA 86.15, QED 0.65
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(Cl)c3ccccc3n2)c1=O
InChIKey: UKAKHNHDUXRYCO-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP-8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.93, ALogP 2.21, HBA 7, HBD 1, PSA 86.15, QED 0.63
Compound (SMILES): N#C/N=[N+](\[O-])c1c(N)nc(N)nc1OCC1CCCCC1
InChIKey: WSWSBITYPSLFFB-MNDPQUGUSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 291.31, ALogP 1.68, HBA 8, HBD 2, PSA 149.27, QED 0.37
Compound (SMILES): NC(=O)/N=[N+](\[O-])c1c(N)nc(N)nc1OCC1CCCCC1
InChIKey: DZQACKGQYMBNFT-HNENSFHCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 309.33, ALogP 1.27, HBA 7, HBD 3, PSA 168.57, QED 0.43
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2nc(N)c(/[N+]([O-])=N/C#N)c(OCC3CCCCC3)n2)cc1
InChIKey: KRCMSHILTUKGTA-VYIQYICTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/P25 (unknown origin)
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 460.52, ALogP 2.74, HBA 10, HBD 3, PSA 181.45, QED 0.23
Compound (SMILES): N#C/N=[N+](\[O-])c1c(N)nc(Nc2ccc(S(=O)(=O)NCCO)cc2)nc1OCC1CCCCC1
InChIKey: LWXURRMEKPTBNZ-NFFVHWSESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/P25 (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 490.55, ALogP 2.11, HBA 11, HBD 4, PSA 201.68, QED 0.17
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3c2CCC3)cc1.Cl
InChIKey: UTOASIDSHDIPKE-UHFFFAOYSA-N
Target: Tubulin beta-3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q13509
Assay: Inhibition of beta3 tubulin overexpressed in human HeLa cells after 48 hrs by SRB assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 269.35, ALogP 3.05, HBA 4, HBD 0, PSA 38.25, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cc(CN(C)S(=O)(=O)c3ccc(F)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: PECBDMOWKLTTSB-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 598.68, ALogP 1.47, HBA 10, HBD 2, PSA 164.03, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCN=[N+]=[N-])[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: ZTOBNNQGIRZHDO-CYBMUJFWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 355.42, ALogP 1.83, HBA 5, HBD 2, PSA 135.47, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCn2cc(CCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: XMVQXBAGOTVZDD-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 441.53, ALogP 1.71, HBA 7, HBD 2, PSA 117.42, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCn2cc(COCCOCCOCCOCCOCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: UCWSKTMFEWSSSI-AREMUKBSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 633.74, ALogP 1.36, HBA 12, HBD 2, PSA 163.57, QED 0.1
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCn2cc(CCCCOc3cccnc3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: BDPAGEAOFNRCNJ-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 548.64, ALogP 2.74, HBA 9, HBD 2, PSA 139.54, QED 0.14
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCN=[N+]=[N-])S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: WCHOGKFWHQMHQW-CQSZACIVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 403.44, ALogP 1.87, HBA 6, HBD 2, PSA 144.7, QED 0.19
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCn1cc(CCCF)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: WTEZGXPTIFMTCH-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 489.55, ALogP 1.75, HBA 8, HBD 2, PSA 126.65, QED 0.31
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCn1cc(COCCOCCOCCOCCOCCF)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: MIKGRMSWGTVOSA-HHHXNRCGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 681.76, ALogP 1.4, HBA 13, HBD 2, PSA 172.8, QED 0.08
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCn1cc(CCCCOc2cccnc2F)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: XJNFMEAYBQFDAS-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 596.66, ALogP 2.78, HBA 10, HBD 2, PSA 148.77, QED 0.1
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCn1cc(CNS(=O)(=O)c2ccc(F)cc2)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: CMKYCYOBCXIZPF-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 616.67, ALogP 1.46, HBA 10, HBD 3, PSA 172.82, QED 0.17
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCn1cc(CN(C)S(=O)(=O)c2ccc(F)cc2)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: NXCSXUBVRRHHLE-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 630.7, ALogP 1.81, HBA 10, HBD 2, PSA 164.03, QED 0.19
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CC#N)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: NTDGKPHATDVYNT-CQSZACIVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 373.41, ALogP 1.08, HBA 6, HBD 2, PSA 119.73, QED 0.38
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cn(CCF)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: VPDOXKSDXTZFIX-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 461.49, ALogP 1.32, HBA 8, HBD 2, PSA 126.65, QED 0.36
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cn(CCOCCOCCOCCF)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: ADDYZQRMSCIHFH-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 593.65, ALogP 1.37, HBA 11, HBD 2, PSA 154.34, QED 0.12
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cn(CCOCCOCCOCCOc2cccnc2F)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: WUGYYDAXBPEKAI-HHHXNRCGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 686.74, ALogP 2.01, HBA 13, HBD 2, PSA 176.46, QED 0.06
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCN=[N+]=[N-])[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: OPJBQWSZZMIIHX-CYBMUJFWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 371.42, ALogP 1.53, HBA 6, HBD 2, PSA 144.7, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cc(CCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: MFOJAATVHNHXKB-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 457.53, ALogP 1.41, HBA 8, HBD 2, PSA 126.65, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cc(COCCOCCOCCOCCOCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: LTTRJMCJTUBEGF-AREMUKBSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 649.74, ALogP 1.06, HBA 13, HBD 2, PSA 172.8, QED 0.09
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cc(CCCCOc3cccnc3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: ZXGBSFAKYZEOPJ-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 564.64, ALogP 2.44, HBA 10, HBD 2, PSA 148.77, QED 0.12
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cc(CNS(=O)(=O)c3ccc(F)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: SMKRBNFEFJZHAI-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 584.65, ALogP 1.13, HBA 10, HBD 3, PSA 172.82, QED 0.2
Compound (SMILES): CCc1nc2c(Cc3ccc(C(=O)NO)cc3)cccc2c(=O)n1CCc1ccccc1
InChIKey: HPCPCLJRBNRLLW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using 3-cyano-7-ethoxycoumarin as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.5, ALogP 3.91, HBA 5, HBD 2, PSA 84.22, QED 0.35
Compound (SMILES): Cc1nc2cccc(/C=C/C(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: KUKBDBQCXIHWRC-ZHACJKMWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavin S assay in absence of Zn2+
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.34, ALogP 2.21, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2ccc(/C=C/C(=O)NO)cc2c(=O)n1-c1ccccc1
InChIKey: JNOVVOHLHNGPOH-CSKARUKUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavin S assay in absence of Zn2+
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.34, ALogP 2.21, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1-c1ccccc1
InChIKey: MDTWRJDWPUJHKT-CSKARUKUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavin S assay in absence of Zn2+
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.34, ALogP 2.21, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2c(/C=C/C(=O)NO)cccc2c(=O)n1-c1ccccc1
InChIKey: STSNTVHQAOSMDW-ZHACJKMWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavin S assay in absence of Zn2+
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.34, ALogP 2.21, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1Cc1ccccc1
InChIKey: DROCPQHWNIUOQA-CSKARUKUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavin S assay in absence of Zn2+
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.36, ALogP 2.27, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccccc1
InChIKey: NVEBAMFLYZFKKW-CSKARUKUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using 3-cyano-7-ethoxycoumarin as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 2.47, HBA 5, HBD 2, PSA 84.22, QED 0.42
Compound (SMILES): Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1c[nH]c2ccccc12
InChIKey: PYZKRYQFSYSEQK-VQHVLOKHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavin S assay in absence of Zn2+
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.43, ALogP 2.95, HBA 5, HBD 3, PSA 100.01, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc2c(=O)n(CCc3ccccc3)cnc2c1)NO
InChIKey: VAAWIYIVFTYJRI-VQHVLOKHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavin S assay in absence of Zn2+
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.36, ALogP 2.16, HBA 5, HBD 2, PSA 84.22, QED 0.43
Compound (SMILES): CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccccc1
InChIKey: AULBTEVAVDTQLP-PKNBQFBNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavin S assay in absence of Zn2+
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.42, ALogP 2.72, HBA 5, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCCc1ccccc1
InChIKey: OSGSDDYIACXJCX-ACCUITESSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 377.44, ALogP 3.11, HBA 5, HBD 2, PSA 84.22, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc2c(=O)n(CCc3ccccc3)c(C3CC3)nc2c1)NO
InChIKey: KOGSPXQDGNAZKQ-YRNVUSSQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.43, ALogP 3.04, HBA 5, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): CC(C)c1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccccc1
InChIKey: SDVRJMHVMXPKQZ-PKNBQFBNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.44, ALogP 3.28, HBA 5, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccc(OC)cc1
InChIKey: DWWXXRKGLLUOGK-YRNVUSSQSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 393.44, ALogP 2.73, HBA 6, HBD 2, PSA 93.45, QED 0.37
Compound (SMILES): CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccc(F)cc1
InChIKey: HKISHKJJYBCZQL-UXBLZVDNSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 381.41, ALogP 2.86, HBA 5, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): CCc1nc2cc(/C=C/C(=O)NO)c(F)cc2c(=O)n1CCc1ccccc1
InChIKey: RGKDACUEVSPDNA-CMDGGOBGSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 381.41, ALogP 2.86, HBA 5, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): CCc1nc2cc(F)c(/C=C/C(=O)NO)cc2c(=O)n1CCc1ccccc1
InChIKey: NAMOJMZBPJZNOD-CMDGGOBGSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 381.41, ALogP 2.86, HBA 5, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): CCc1nc2cc(Cl)c(/C=C/C(=O)NO)cc2c(=O)n1CCc1ccccc1
InChIKey: DRLAOVNZDDOIAG-CMDGGOBGSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.86, ALogP 3.37, HBA 5, HBD 2, PSA 84.22, QED 0.38
Compound (SMILES): CCc1nc2ccc(Cc3ccc(C(=O)NO)cc3)cc2c(=O)n1CCc1ccccc1
InChIKey: VLBQAJZSHGGUBQ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 427.5, ALogP 3.91, HBA 5, HBD 2, PSA 84.22, QED 0.35
Compound (SMILES): CCc1nc2cc(Cc3ccc(C(=O)NO)cc3)ccc2c(=O)n1CCc1ccccc1
InChIKey: LQAXATZNWUNYBS-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 427.5, ALogP 3.91, HBA 5, HBD 2, PSA 84.22, QED 0.35
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3cccc(Cl)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: HXYWYEIVQXYQMP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 534.4, ALogP 6.04, HBA 4, HBD 2, PSA 102.83, QED 0.31
Compound (SMILES): Cc1cccc(-c2c(C3=NN(C(=O)CCC(=O)O)C(c4ccc(Cl)cc4)C3)c(=O)[nH]c3ccccc23)c1
InChIKey: IXXFFDFADBJDMH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 513.98, ALogP 5.7, HBA 4, HBD 2, PSA 102.83, QED 0.34
Compound (SMILES): COc1cccc(-c2c(C3=NN(C(=O)CCC(=O)O)C(c4ccc(Cl)cc4)C3)c(=O)[nH]c3ccccc23)c1
InChIKey: NTOHDRUSOCIMDE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 529.98, ALogP 5.4, HBA 5, HBD 2, PSA 112.06, QED 0.33
Compound (SMILES): N#Cc1cccc(-c2c(C3=NN(C(=O)CCC(=O)O)C(c4ccc(Cl)cc4)C3)c(=O)[nH]c3ccccc23)c1
InChIKey: VIIIZFWTBKUSHT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 524.96, ALogP 5.26, HBA 5, HBD 2, PSA 126.62, QED 0.36