lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c([N+](=O)[O-])no[n+]2[O-])cc1
InChIKey: VQSKEVVELMHEFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 286.23, ALogP -0.47, HBA 7, HBD 1, PSA 156.27, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nonc2Oc2ccccc2)cc1
InChIKey: OILMPUOTXUVFBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 317.33, ALogP 2.18, HBA 6, HBD 1, PSA 108.31, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(Oc3ccccc3)no[n+]2[O-])cc1
InChIKey: UPQVDZZNSGCDKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.32, ALogP 1.41, HBA 6, HBD 1, PSA 122.36, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nonc2Sc2ccccc2)cc1
InChIKey: DSYZBGFLFGCSPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 333.39, ALogP 2.54, HBA 6, HBD 1, PSA 99.08, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(Sc3ccccc3)no[n+]2[O-])cc1
InChIKey: WVLUKWNADJODEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 349.39, ALogP 1.77, HBA 6, HBD 1, PSA 113.13, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nonc2S(=O)(=O)c2ccccc2)cc1
InChIKey: UGVFRPLLRGBIPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.39, ALogP 1.22, HBA 7, HBD 1, PSA 133.22, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(S(=O)(=O)c3ccccc3)no[n+]2[O-])cc1
InChIKey: SORVBQVNXDELSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 381.39, ALogP 0.46, HBA 7, HBD 1, PSA 147.27, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2nonc2-c2ccccc2)cc1
InChIKey: NKUMSFFJZJCAGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 331.35, ALogP 1.96, HBA 6, HBD 1, PSA 108.31, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2no[n+]([O-])c2-c2ccccc2)cc1
InChIKey: POIIADIQKMFKFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 347.35, ALogP 1.2, HBA 6, HBD 1, PSA 122.36, QED 0.69
Compound (SMILES): NC(=O)c1nonc1COc1ccc(S(N)(=O)=O)cc1
InChIKey: QEXXCMBIKAKLES-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 298.28, ALogP -0.61, HBA 7, HBD 2, PSA 151.4, QED 0.75
Compound (SMILES): NC(=O)c1c(COc2ccc(S(N)(=O)=O)cc2)no[n+]1[O-]
InChIKey: RYDQQXUVUQDAFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 314.28, ALogP -1.37, HBA 7, HBD 2, PSA 165.45, QED 0.64
Compound (SMILES): N#Cc1nonc1COc1ccc(S(N)(=O)=O)cc1
InChIKey: TUHOTONPNUYOFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 280.26, ALogP 0.17, HBA 7, HBD 1, PSA 132.1, QED 0.84
Compound (SMILES): N#Cc1c(COc2ccc(S(N)(=O)=O)cc2)no[n+]1[O-]
InChIKey: ZHXIUKULZJUEJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 296.26, ALogP -0.59, HBA 7, HBD 1, PSA 146.15, QED 0.74
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: NOXLMTSCXSSOFL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) after 30 mins using poly (Glu,Tyr)4:1 substrate
Measurement: IC50 = 13.57 nM (pChEMBL 7.869999885559082)
Descriptors: MW 659.72, ALogP 6.99, HBA 9, HBD 1, PSA 107.81, QED 0.15
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: MWXLURJNASFGGM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) after 30 mins using poly (Glu,Tyr)4:1 substrate
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 677.71, ALogP 7.13, HBA 9, HBD 1, PSA 107.81, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5cccc(F)c5)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: UJWCNUHITLVMJO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) after 30 mins using poly (Glu,Tyr)4:1 substrate
Measurement: IC50 = 4.31 nM (pChEMBL 8.369999885559082)
Descriptors: MW 677.71, ALogP 7.13, HBA 9, HBD 1, PSA 107.81, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5F)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: VVVFGSNAURREBW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) after 30 mins using poly (Glu,Tyr)4:1 substrate
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 677.71, ALogP 7.13, HBA 9, HBD 1, PSA 107.81, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: VNXKXHPNCGBZAW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) after 30 mins using poly (Glu,Tyr)4:1 substrate
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 706.75, ALogP 6.28, HBA 10, HBD 1, PSA 111.05, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2cccc3ccccc23)cc1
InChIKey: AIVQANJIFCWFLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.43, ALogP 4.36, HBA 4, HBD 1, PSA 75.76, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccc3ccccc3c2)cc1
InChIKey: IFYRDAMGDDMFTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 14580 nM (pChEMBL 4.840000152587891)
Descriptors: MW 419.43, ALogP 4.36, HBA 4, HBD 1, PSA 75.76, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccc3c(c2)OCCO3)cc1
InChIKey: HKVZBYBONFUCGP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.4, ALogP 2.97, HBA 6, HBD 1, PSA 94.22, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccc3c(c2)OCO3)cc1
InChIKey: RCCBZHCGCLJHRU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 413.38, ALogP 2.93, HBA 6, HBD 1, PSA 94.22, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2cccc3c2OCCO3)cc1
InChIKey: DKWKAXBUKHRRGT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 427.4, ALogP 2.97, HBA 6, HBD 1, PSA 94.22, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2cccc3c2OCO3)cc1
InChIKey: LCFBUUQCWVWOHS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 413.38, ALogP 2.93, HBA 6, HBD 1, PSA 94.22, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2cccc3ccccc23)cc1
InChIKey: RRRXFUYNAICAAP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.44, ALogP 5.11, HBA 4, HBD 0, PSA 49.74, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccc3ccccc3c2)cc1
InChIKey: ZPPWPZZIZWEACX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 17810 nM (pChEMBL 4.75)
Descriptors: MW 418.44, ALogP 5.11, HBA 4, HBD 0, PSA 49.74, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccc3c(c2)OCCO3)cc1
InChIKey: HMHXVDCLXRSDCH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by solid phase ELISA method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 426.42, ALogP 3.73, HBA 6, HBD 0, PSA 68.2, QED 0.75
Compound (SMILES): Nc1nccc(Oc2ccc(-n3cccc(C(=O)Nc4ccc(F)cc4)c3=O)cc2F)c1Cl
InChIKey: GMZOHLJGXWAHJC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 468.85, ALogP 4.79, HBA 6, HBD 2, PSA 99.24, QED 0.44
Compound (SMILES): Nc1nccc(Oc2ccc(-n3cccc(C(=O)NCc4ccc(F)cc4)c3=O)cc2F)c1Cl
InChIKey: CAMXCCSSNJETOC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 482.87, ALogP 4.47, HBA 6, HBD 2, PSA 99.24, QED 0.42
Compound (SMILES): Nc1nccc(Oc2ccc(-n3ccc(C(=O)Nc4ccc(F)cc4)cc3=O)cc2F)c1Cl
InChIKey: BMTDKKQHSNSYLX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 468.85, ALogP 4.79, HBA 6, HBD 2, PSA 99.24, QED 0.44
Compound (SMILES): Nc1nccc(Oc2ccc(-n3ccc(C(=O)NCc4ccc(F)cc4)cc3=O)cc2F)c1Cl
InChIKey: DZVDSEOCIODMDI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 482.87, ALogP 4.47, HBA 6, HBD 2, PSA 99.24, QED 0.42
Compound (SMILES): Nc1nccc(Oc2ccc(-n3cc(C(=O)Nc4ccc(F)cc4)ccc3=O)cc2F)c1Cl
InChIKey: UEHPYSJYZOUASJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 468.85, ALogP 4.79, HBA 6, HBD 2, PSA 99.24, QED 0.44
Compound (SMILES): Nc1nccc(Oc2ccc(-n3cc(C(=O)NCc4ccc(F)cc4)ccc3=O)cc2F)c1Cl
InChIKey: GCCALMYGQWFOJR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 482.87, ALogP 4.47, HBA 6, HBD 2, PSA 99.24, QED 0.42
Compound (SMILES): Nc1nccc(Oc2ccc(-n3cc(C(=O)NCc4ccc(F)cc4)ccc3=O)cc2F)c1I
InChIKey: IFFLLJTXTPZUEA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 574.33, ALogP 4.42, HBA 6, HBD 2, PSA 99.24, QED 0.33
Compound (SMILES): CN1C(=O)CCC2=C1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2
InChIKey: JBGKHCNRZGXEKG-AKQDLLBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 368.43, ALogP 1.29, HBA 5, HBD 2, PSA 73.24, QED 0.72
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2=C(CCC(=O)N2Cc2ccccc2)C[C@@]3(O)[C@H]1C5
InChIKey: BKWSYTVAXNIJBM-BQRPEJFJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 444.53, ALogP 2.86, HBA 5, HBD 2, PSA 73.24, QED 0.75
Compound (SMILES): CN1C(=O)[C@H](CCO)CC2=C1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2
InChIKey: FFVKKZXZJVBOHH-KRYZLBBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 412.49, ALogP 0.9, HBA 6, HBD 3, PSA 93.47, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](CCO)CC2=C1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2
InChIKey: FFVKKZXZJVBOHH-WYHDPUJHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.49, ALogP 0.9, HBA 6, HBD 3, PSA 93.47, QED 0.67
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2=C(C[C@@H](CCO)C(=O)N2Cc2ccccc2)C[C@@]3(O)[C@H]1C5
InChIKey: TWHOEFFOOYPJNA-FZYDWYOPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 488.58, ALogP 2.47, HBA 6, HBD 3, PSA 93.47, QED 0.61
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2=C(C[C@H](CCO)C(=O)N2Cc2ccccc2)C[C@@]3(O)[C@H]1C5
InChIKey: TWHOEFFOOYPJNA-XXNKRNNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.58, ALogP 2.47, HBA 6, HBD 3, PSA 93.47, QED 0.61
Compound (SMILES): C[C@@H]1CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N(Cc2ccccc2)C1=O
InChIKey: FZPQMESFNIKSCV-XFMOIGNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 498.62, ALogP 3.89, HBA 5, HBD 2, PSA 73.24, QED 0.67
Compound (SMILES): C[C@H]1CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N(Cc2ccccc2)C1=O
InChIKey: FZPQMESFNIKSCV-GDHJXVEASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 498.62, ALogP 3.89, HBA 5, HBD 2, PSA 73.24, QED 0.67
Compound (SMILES): O=C1[C@H](CCO)CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1Cc1ccccc1
InChIKey: WWJMVAVKLZNBNB-ILEQVIIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 528.65, ALogP 3.25, HBA 6, HBD 3, PSA 93.47, QED 0.53
Compound (SMILES): O=C1[C@@H](CCO)CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1Cc1ccccc1
InChIKey: WWJMVAVKLZNBNB-FAMAGXMUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 528.65, ALogP 3.25, HBA 6, HBD 3, PSA 93.47, QED 0.53
Compound (SMILES): O=C1CCC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1Cc1ccccc1
InChIKey: GTAWNDHRLYTFLJ-UJLGHMMASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 484.6, ALogP 3.64, HBA 5, HBD 2, PSA 73.24, QED 0.69
Compound (SMILES): O=C1CCC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1CCc1ccccc1
InChIKey: OLGGVKYQNBLGAI-CTZUUEIXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 498.62, ALogP 3.69, HBA 5, HBD 2, PSA 73.24, QED 0.66
Compound (SMILES): O=C1CCC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1CC1CCCCC1
InChIKey: PORHWQUNKOJZAB-UJLGHMMASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 490.64, ALogP 4.02, HBA 5, HBD 2, PSA 73.24, QED 0.67
Compound (SMILES): C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1
InChIKey: QKYKUTTWIHRLFI-HNNXBMFYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRAF1 (unknown origin) at 10 uM
Measurement: IC50 = 8.79 nM (pChEMBL 8.0600004196167)
Descriptors: MW 545.95, ALogP 5.36, HBA 7, HBD 4, PSA 116.99, QED 0.24
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: GJSZUKMYTVDQFF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) after 30 mins using poly (Glu,Tyr)4:1 substrate
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 691.73, ALogP 7.52, HBA 9, HBD 1, PSA 107.81, QED 0.14
Compound (SMILES): COC1Cc2ccncc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: TZYAEOIGSMMLSG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 324.42, ALogP 3.12, HBA 4, HBD 0, PSA 34.59, QED 0.87
Compound (SMILES): COC1Cc2ccncc2C2(CCN(CC3CCCCC3)CC2)O1
InChIKey: SWSJUYABMPEAQM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 330.47, ALogP 3.5, HBA 4, HBD 0, PSA 34.59, QED 0.85
Compound (SMILES): CCCCN1CCC2(CC1)OC(OC)Cc1ccncc12
InChIKey: MAPCWTYIAFTINX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 290.41, ALogP 2.72, HBA 4, HBD 0, PSA 34.59, QED 0.85
Compound (SMILES): COC1Cc2ccncc2C2(CCN(CCC(C)C)CC2)O1
InChIKey: SXHHRIVJZPRJCX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 304.43, ALogP 2.96, HBA 4, HBD 0, PSA 34.59, QED 0.86
Compound (SMILES): COC1Cc2ccncc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: DNGJVWBFLANEJU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 352.48, ALogP 3.55, HBA 4, HBD 0, PSA 34.59, QED 0.82
Compound (SMILES): OC1Cc2ccncc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: DWWSDFLAKBQENE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 310.4, ALogP 2.46, HBA 4, HBD 1, PSA 45.59, QED 0.93
Compound (SMILES): N#CCC1Cc2ccncc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: WIKRMTRVQIDFRZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 333.44, ALogP 3.43, HBA 4, HBD 0, PSA 49.15, QED 0.86
Compound (SMILES): C1=Cc2ccncc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: DUICEYXGXROQFT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 292.38, ALogP 3.57, HBA 3, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): c1ccc(CN2CCC3(CC2)OCCc2ccncc23)cc1
InChIKey: HOBYTXMRVMSYGO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 294.4, ALogP 3.15, HBA 3, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): C(=C/c1ccccc1)\C(=N/Nc1ccccc1)c1ccccc1
InChIKey: MPGPJPXYUJRNIY-ASMFZGAFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 12740 nM (pChEMBL 4.889999866485596)
Descriptors: MW 298.39, ALogP 5.22, HBA 2, HBD 1, PSA 24.39, QED 0.51
Compound (SMILES): Clc1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1
InChIKey: FJYFKCCBDUBEFH-BYGMZDCSSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Inhibition of goat liver cathepsin H using Leu-betaNA substrate pre-incubated 30 mins before substrate addition by colorimetry
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 332.83, ALogP 5.87, HBA 2, HBD 1, PSA 24.39, QED 0.46
Compound (SMILES): Brc1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1
InChIKey: YHPOQDYSTWATGS-BYGMZDCSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3883 nM (pChEMBL 5.409999847412109)
Descriptors: MW 377.29, ALogP 5.98, HBA 2, HBD 1, PSA 24.39, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1
InChIKey: CCSIQKBWEKKIHA-HRGKZCHQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Inhibition of goat liver cathepsin B using BANA substrate pre-incubated 30 mins before substrate addition by colorimetry
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 343.39, ALogP 5.12, HBA 4, HBD 1, PSA 67.53, QED 0.38
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NNC(=O)c1ccccc1
InChIKey: DDFUNKDWXXFOOC-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.31, ALogP 1.72, HBA 4, HBD 2, PSA 75.5, QED 0.71
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NNC(=O)c1cccc2ccccc12
InChIKey: UFGNAQNKTJBWOW-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 344.37, ALogP 2.87, HBA 4, HBD 2, PSA 75.5, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NNC(=O)C1CCCCC1
InChIKey: YTYABJAJCQOFGN-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 300.36, ALogP 1.98, HBA 4, HBD 2, PSA 75.5, QED 0.83
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O)C(=O)O
InChIKey: JJWXOJQKTMHGLL-CQCRDEEPSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
Measurement: Ki = 6.39 nM (pChEMBL 8.1899995803833)
Descriptors: MW 969.12, ALogP -0.29, HBA 16, HBD 9, PSA 326.2, QED 0.03
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O)C(=O)O
InChIKey: LYTOLUQQODODSE-HIEQMXGESA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1145.33
Compound (SMILES): CC(=O)NCCOc1ccccc1CC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: CQHLLVJWNGPIHF-ROUUACIJSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 538.55, ALogP 0.1, HBA 7, HBD 7, PSA 220.46, QED 0.12
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cc1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)O)C(=O)O
InChIKey: GKXYXVKHEPOANF-FXRKMUOVSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1322.53
Compound (SMILES): CC(=O)NCCOc1ccccc1NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: CRUKQOKBAZCGKG-IRXDYDNUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
Measurement: Ki = 0.377 nM (pChEMBL 9.420000076293945)
Descriptors: MW 539.54, ALogP 0.56, HBA 7, HBD 8, PSA 232.49, QED 0.13
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O)C(=O)O
InChIKey: XRZNULQNCHFEIW-HJXABITDSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1323.52
Compound (SMILES): CC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccccc1
InChIKey: YIJMXTFVFALJLH-IRXDYDNUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
Measurement: Ki = 0.312 nM (pChEMBL 9.510000228881836)
Descriptors: MW 451.48, ALogP 1.28, HBA 5, HBD 5, PSA 173.34, QED 0.26
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccccc1)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O)C(=O)O
InChIKey: UYMAVJDFSGMBRO-ZJFQRKCTSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
Measurement: Ki = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1235.45
Compound (SMILES): CC(=O)NCCOc1ccccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: VZMNGCOAPGSFQL-IRXDYDNUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
Measurement: Ki = 0.601 nM (pChEMBL 9.220000267028809)
Descriptors: MW 524.53, ALogP 0.17, HBA 7, HBD 7, PSA 220.46, QED 0.14
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O)C(=O)O
InChIKey: ULKCTSJOJRHWDD-HJXABITDSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
Measurement: Ki = 10.97 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1308.51
Compound (SMILES): CC(=O)NCCOc1cc(F)ccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: WWXFALLIGYYARB-IRXDYDNUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
Measurement: Ki = 1.012 nM (pChEMBL 8.989999771118164)
Descriptors: MW 542.52, ALogP 0.31, HBA 7, HBD 7, PSA 220.46, QED 0.13
Compound (SMILES): CC(=O)NCCOc1cc(Cl)ccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: MNCQZARNQNXVNC-IRXDYDNUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
Measurement: Ki = 0.722 nM (pChEMBL 9.140000343322754)
Descriptors: MW 558.97, ALogP 0.83, HBA 7, HBD 7, PSA 220.46, QED 0.13
Compound (SMILES): CC(=O)NCCOc1cc(Br)ccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: GEZLVAJRFLXCLD-IRXDYDNUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
Measurement: Ki = 0.268 nM (pChEMBL 9.569999694824219)
Descriptors: MW 603.42, ALogP 0.93, HBA 7, HBD 7, PSA 220.46, QED 0.12
Compound (SMILES): CC(=O)NCCOc1cc(I)ccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: DWLFBUWRBQWYIO-IRXDYDNUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 650.42, ALogP 0.78, HBA 7, HBD 7, PSA 220.46, QED 0.09
Compound (SMILES): CC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Br)cc1
InChIKey: ARLQMQGVVFXZCW-IRXDYDNUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
Measurement: Ki = 0.0449 nM (pChEMBL 10.350000381469727)
Descriptors: MW 530.37, ALogP 2.04, HBA 5, HBD 5, PSA 173.34, QED 0.23
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccc(Br)cc1)C(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)O)C(=O)O
InChIKey: MLRGCGNFNGQLCC-SVEDWGEGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using biotin-tagged compound immobilized on neutravidin after 9 mins by SPR assay
Measurement: Kd = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1342.4
Compound (SMILES): CC(=O)NCCOc1cc(Br)ccc1NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: FMRCTZSUNALYGW-IRXDYDNUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
Measurement: Ki = 0.221 nM (pChEMBL 9.65999984741211)
Descriptors: MW 618.44, ALogP 1.33, HBA 7, HBD 8, PSA 232.49, QED 0.12
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(Br)cc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O)C(=O)O
InChIKey: GEHJWUZNJRAVQB-HJXABITDSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
Measurement: Ki = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1402.42
Compound (SMILES): Fc1ccccc1OC(CC1CNC1)c1ccc(Cl)c(Cl)c1
InChIKey: JFZWFXQVYNCLJA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 340.23, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Clc1ccc(C(CC2CNC2)Oc2ccccc2)cc1Cl
InChIKey: KYHMFLOOKCBLDX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 322.24, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): C[C@@]1(C[N+](C)(C)C)COCCO1.[I-]
InChIKey: WEEMBFSDDKDUDM-SBSPUUFOSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@H]1OCCO[C@@H]1C[N+](C)(C)C.[I-]
InChIKey: NYVTVOQPSVCFEJ-VTLYIQCISA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[N+](C)(C)C[C@@H]1COCCO1.[I-]
InChIKey: IESOTRJGGBRBNI-DDWIOCJRSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 160.24, ALogP 0.11, HBA 2, HBD 0, PSA 18.46, QED 0.53
Compound (SMILES): CCCc1nc2c(OC)cccc2c2nc(N)nn12
InChIKey: IXHNASKYIMUOEP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method
Measurement: Ki = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 257.3, ALogP 1.82, HBA 6, HBD 1, PSA 78.33, QED 0.77
Compound (SMILES): CCCc1nc2cccc(F)c2c2nc(N)nn12
InChIKey: XWXCNOAFKDRJAF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method
Measurement: Ki = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 245.26, ALogP 1.95, HBA 5, HBD 1, PSA 69.1, QED 0.75
Compound (SMILES): CCCc1nc2c(C)cccc2c2nc(N)nn12
InChIKey: JSOGHEKVGQYDDS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 241.3, ALogP 2.12, HBA 5, HBD 1, PSA 69.1, QED 0.75
Compound (SMILES): CCCc1nc2c(Cl)cccc2c2nc(N)nn12
InChIKey: QWYYVEHJUDHJIQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 261.72, ALogP 2.47, HBA 5, HBD 1, PSA 69.1, QED 0.77
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2cc(Br)ccc2O)cc1
InChIKey: PYUSNPIGLSRDMY-SOFGYWHQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 317.18, ALogP 4.36, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): Cc1cccc(/C=C/C(=O)c2ccc(Cl)cc2)c1
InChIKey: GTYAXENHVWQUET-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 256.73, ALogP 4.54, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): Cc1ccc([C@H]2CC(c3cc(Cl)ccc3O)=NN2C(=O)c2ccncc2)cc1
InChIKey: RNWXYIRPOODILF-HXUWFJFHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 391.86, ALogP 4.74, HBA 4, HBD 1, PSA 65.79, QED 0.7
Compound (SMILES): Cc1ccc([C@H]2CC(c3cc(Cl)ccc3O)=NN2C(=O)c2ccco2)cc1
InChIKey: WNTQDUCVTGWJKH-GOSISDBHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.83, ALogP 4.94, HBA 4, HBD 1, PSA 66.04, QED 0.7
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)CN3C(=O)/C(=C/c4ccc(O)c(O)c4)SC3=S)cc2)cc1
InChIKey: NDEWWTFWHOMPMV-XKZIYDEJSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in absence of 0.01% Triton X100
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 492.58, ALogP 5.04, HBA 7, HBD 3, PSA 99.1, QED 0.25
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: ZFXMQLUPFQGBOL-MTJSOVHGSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in absence of 0.01% Triton X100
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 513, ALogP 5.38, HBA 7, HBD 3, PSA 99.1, QED 0.23
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)CN3C(=O)/C(=C/c4cccc(O)c4O)SC3=S)cc2)cc1
InChIKey: BXEYEGVRESMXSL-BKUYFWCQSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in absence of 0.01% Triton X100
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 492.58, ALogP 5.04, HBA 7, HBD 3, PSA 99.1, QED 0.25
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2cccc(O)c2O)SC1=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: DHOBLLZJXRUGFB-NDENLUEZSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in absence of 0.01% Triton X100
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 513, ALogP 5.38, HBA 7, HBD 3, PSA 99.1, QED 0.23
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccc(O)cc2O)SC1=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: KVSFSWTXQXDIMM-NHDPSOOVSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in absence of 0.01% Triton X100
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 513, ALogP 5.38, HBA 7, HBD 3, PSA 99.1, QED 0.3
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S)NO
InChIKey: OCWLWNNESIGNST-WTKPLQERSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in absence of 0.01% Triton X100
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 326.36, ALogP 0.8, HBA 7, HBD 4, PSA 110.1, QED 0.21
Compound (SMILES): O=C(/C=C(\O)C(=O)N1CCN(C(=O)/C(O)=C\C(=O)c2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)CC1)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIKey: WSHDKKLWTQZYIO-GMUCCTAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate by colorimetric assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 824.98, ALogP 8.72, HBA 8, HBD 2, PSA 121.7, QED 0.06
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(CN(Cc2ccccc2)Cc2ccccc2)c1
InChIKey: NSNOWUGXSKGVKE-IWIPYMOSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate by colorimetric assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.46, ALogP 4.6, HBA 4, HBD 2, PSA 77.84, QED 0.31
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2c1=O
InChIKey: AIHFUBRYLIUUTM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 342.28, ALogP 2.8, HBA 5, HBD 1, PSA 102.44, QED 0.58
Compound (SMILES): Cc1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1
InChIKey: VFQQXYGTIDGKAW-KOARNGDQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3150 nM (pChEMBL 5.5)
Descriptors: MW 312.42, ALogP 5.52, HBA 2, HBD 1, PSA 24.39, QED 0.49
Compound (SMILES): COc1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1
InChIKey: HLBCOMZIQMJHOC-MVDRMJQMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2888 nM (pChEMBL 5.539999961853027)
Descriptors: MW 328.42, ALogP 5.22, HBA 3, HBD 1, PSA 33.62, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIKey: OISCBHHURZLAMT-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Inhibition of goat liver cathepsin B using BANA substrate pre-incubated 30 mins before substrate addition by colorimetry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.39, ALogP 4.95, HBA 4, HBD 0, PSA 58.74, QED 0.5