lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(C)N2CCOCC2)ccc1OC(=O)N(C)C
InChIKey: GQLRLNHIQDEUHG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum using butyrylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 308.38, ALogP 2.15, HBA 5, HBD 0, PSA 51.24, QED 0.85
Compound (SMILES): c1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1
InChIKey: WZHBBBJODHDMJN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 337.39, ALogP 4.92, HBA 4, HBD 2, PSA 66.49, QED 0.49
Compound (SMILES): Cc1ccccc1-c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1
InChIKey: KYOSGODPELBQDW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Cc1cccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)c1
InChIKey: WFXWCDVGMKXBOR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 351.41, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Cc1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1
InChIKey: VYDSZWUNTBLTPG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 351.41, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): COc1ccccc1-c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1
InChIKey: UHWZLNBUBONLML-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 4.93, HBA 5, HBD 2, PSA 75.72, QED 0.47
Compound (SMILES): Oc1ccccc1-c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1
InChIKey: FXCONVNZKYYYEP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.39, ALogP 4.62, HBA 5, HBD 3, PSA 86.72, QED 0.44
Compound (SMILES): CCc1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1
InChIKey: AYSZCOGXVQBOMY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 365.44, ALogP 5.48, HBA 4, HBD 2, PSA 66.49, QED 0.44
Compound (SMILES): Fc1ccccc1-c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1
InChIKey: PLQAYLFONPHMJM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.38, ALogP 5.06, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Fc1cccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)c1
InChIKey: DTGBQGNYIIYLMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 355.38, ALogP 5.06, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Fc1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1
InChIKey: OOYBINQGFXIOLA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 355.38, ALogP 5.06, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Clc1ccccc1-c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1
InChIKey: VJLYSHWBHKHQIH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 371.83, ALogP 5.57, HBA 4, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Clc1cccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)c1
InChIKey: UTFVBKLQQKGESB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.83, ALogP 5.57, HBA 4, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Clc1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1
InChIKey: AVYOLAXEGQHYJJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 371.83, ALogP 5.57, HBA 4, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Brc1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1
InChIKey: IABQJUAIUTYRSV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 416.28, ALogP 5.68, HBA 4, HBD 2, PSA 66.49, QED 0.4
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1
InChIKey: KHWBMNNAVLYDPM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.38, ALogP 5.94, HBA 4, HBD 2, PSA 66.49, QED 0.39
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)c1
InChIKey: UDKDJKPOQDOIRA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.38, ALogP 5.94, HBA 4, HBD 2, PSA 66.49, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1
InChIKey: XPKDCDYMTTYSCT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.38, ALogP 5.94, HBA 4, HBD 2, PSA 66.49, QED 0.39
Compound (SMILES): Clc1cccc(Cl)c1-c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1
InChIKey: CQBHWVIUWWOTKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.28, ALogP 6.22, HBA 4, HBD 2, PSA 66.49, QED 0.37
Compound (SMILES): Clc1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1Cl
InChIKey: KLXHHAKVXAIRBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 406.28, ALogP 6.22, HBA 4, HBD 2, PSA 66.49, QED 0.37
Compound (SMILES): Clc1cc(Cl)cc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)c1
InChIKey: NFUJDXWCRNNROI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 406.28, ALogP 6.22, HBA 4, HBD 2, PSA 66.49, QED 0.37
Compound (SMILES): Fc1ccc(Br)c(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)c1
InChIKey: PKPDASGEHQHVBB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 434.27, ALogP 5.82, HBA 4, HBD 2, PSA 66.49, QED 0.38
Compound (SMILES): COc1cc(CC(=O)NC(=N)NCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])cc1OC
InChIKey: RJQYLENUFBYFRY-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 441.27, ALogP 3.3, HBA 6, HBD 3, PSA 126.58, QED 0.26
Compound (SMILES): COc1cc(CC(=O)NC(=N)NCc2ccc(Cl)cc2)c([N+](=O)[O-])cc1OC
InChIKey: XSNYMTFMUGNRCZ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 406.83, ALogP 2.65, HBA 6, HBD 3, PSA 126.58, QED 0.28
Compound (SMILES): COc1ccc(CC(=O)NC(=N)NCc2ccc(C)cc2)cc1OC
InChIKey: LDSKOSCPBKZJCO-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 341.41, ALogP 2.4, HBA 4, HBD 3, PSA 83.44, QED 0.56
Compound (SMILES): COc1ccc(CNC(=N)NC(=O)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC
InChIKey: LWWHRGDXGTXOHS-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 432.43, ALogP 2.01, HBA 8, HBD 3, PSA 145.04, QED 0.24
Compound (SMILES): COc1cc(CC(=O)NC(=N)NCc2ccccc2Cl)c([N+](=O)[O-])cc1OC
InChIKey: IAFNAOLFUJQPAB-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 406.83, ALogP 2.65, HBA 6, HBD 3, PSA 126.58, QED 0.28
Compound (SMILES): COc1ccc(Cl)c(CC(=O)NC(=N)NCc2ccccc2)c1
InChIKey: OISMIYSGLIGDLD-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 331.8, ALogP 2.73, HBA 3, HBD 3, PSA 74.21, QED 0.58
Compound (SMILES): COc1cc(CC(=O)NC(=N)NCc2ccccc2)c([N+](=O)[O-])cc1OC
InChIKey: NRIMVUSXUYIQPB-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.38, ALogP 2, HBA 6, HBD 3, PSA 126.58, QED 0.3
Compound (SMILES): COc1cc(CCCC(=O)NC(=N)NCc2ccccc2)c([N+](=O)[O-])cc1OC
InChIKey: FHUNSESQLPTACB-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 400.44, ALogP 2.78, HBA 6, HBD 3, PSA 126.58, QED 0.26
Compound (SMILES): COc1ccc(CCC(=O)NC(=N)NCc2ccccc2)cc1OC
InChIKey: BBWZOTLOJDHDMZ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.41, ALogP 2.48, HBA 4, HBD 3, PSA 83.44, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)NC(=N)NCc2ccc(N)cc2)cc1OC
InChIKey: BVKLGEBOFSKIGH-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 342.4, ALogP 1.67, HBA 5, HBD 4, PSA 109.46, QED 0.36
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](Cc2ccccc2)C(=O)NCCN2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: ZVHZJFRBDYJHEP-HSZRJFAPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 557.61, ALogP 1.91, HBA 7, HBD 4, PSA 149.92, QED 0.16
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@@H](Cc2ccccc2)C(=O)NCCN2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: ZVHZJFRBDYJHEP-QHCPKHFHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 557.61, ALogP 1.91, HBA 7, HBD 4, PSA 149.92, QED 0.16
Compound (SMILES): COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: IZIUZEPBXLRZLW-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 534.61, ALogP 2.83, HBA 7, HBD 4, PSA 131, QED 0.21
Compound (SMILES): COc1cc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F
InChIKey: BJXPQZHOHBSDED-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 528.63, ALogP 3.69, HBA 6, HBD 4, PSA 121.77, QED 0.26
Compound (SMILES): COc1ccc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1F
InChIKey: GWVGAFINOCHOOI-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 528.63, ALogP 3.69, HBA 6, HBD 4, PSA 121.77, QED 0.26
Compound (SMILES): COc1cc(CNC(=O)[C@@H](CC(C)C)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F
InChIKey: DMSOTNGMODOHJR-LJQANCHMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 488.56, ALogP 2.77, HBA 6, HBD 4, PSA 121.77, QED 0.29
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2ccc(-c3nnn[nH]3)cc2)cc1OC
InChIKey: AEWGFSGAPHPPHI-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D in bovine cartilage explants assessed as reduction in sulphated GAGs level after 3 days by spectrophotometric 1,9-dimethylmethylene blue shift assay based glycosaminoglycan release method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 548.65, ALogP 2.72, HBA 8, HBD 5, PSA 167, QED 0.18
Compound (SMILES): COc1cc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2cc(OC)c(OC)cc2Br)ccc1F
InChIKey: ASRZOKKKEGIGOW-JOCHJYFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using quenched Dabcyl-g-Abu-IHPFHLVIHT-Edans peptide substrate by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 607.52, ALogP 4.45, HBA 6, HBD 4, PSA 121.77, QED 0.22
Compound (SMILES): C#CCOc1ccc2oc(=O)ccc2c1
InChIKey: BJPVWUGQYQUNTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 200.19, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.55
Compound (SMILES): CCN(CCC(=O)NCCNc1c2c(nc3ccccc13)CCCC2)C1CCCCC1
InChIKey: MMAVCEZWOWSHTC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE pre-incubated for 5 mins before butylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 422.62, ALogP 4.69, HBA 4, HBD 2, PSA 57.26, QED 0.58
Compound (SMILES): CCN(CCC(=O)NCCCNc1c2c(nc3ccccc13)CCCC2)C1CCCCC1
InChIKey: GDXNXPQGVOTDDZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE pre-incubated for 5 mins before butylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 436.64, ALogP 5.08, HBA 4, HBD 2, PSA 57.26, QED 0.51
Compound (SMILES): CCN(CCC(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCCCC1
InChIKey: MNXZMODOWBSHCE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE pre-incubated for 5 mins before butylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 450.67, ALogP 5.47, HBA 4, HBD 2, PSA 57.26, QED 0.45
Compound (SMILES): CN(CCC(=O)NCCNc1c2c(nc3ccccc13)CCCC2)C1CCCCC1
InChIKey: OXQMOFFMFYUAFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 408.59, ALogP 4.3, HBA 4, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): CN(CCC(=O)NCCCNc1c2c(nc3ccccc13)CCCC2)C1CCCCC1
InChIKey: PEFVDLQGFKDNNH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.62, ALogP 4.69, HBA 4, HBD 2, PSA 57.26, QED 0.58
Compound (SMILES): CN(CCC(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCCCC1
InChIKey: PPDBWLSEOWISMD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE pre-incubated for 5 mins before butylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 436.64, ALogP 5.08, HBA 4, HBD 2, PSA 57.26, QED 0.51
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: CLANWNRWLCNHQF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE pre-incubated for 5 mins before butylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.5, ALogP 3.7, HBA 6, HBD 3, PSA 104.46, QED 0.31
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: LNXFVCTVJXMJED-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE pre-incubated for 5 mins before butylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 457.53, ALogP 4.09, HBA 6, HBD 3, PSA 104.46, QED 0.29
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NZAHEPIMJGOXMA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE pre-incubated for 5 mins before butylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 471.56, ALogP 4.48, HBA 6, HBD 3, PSA 104.46, QED 0.26
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NNC(=S)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: LSJUOQUGCKLCKO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE pre-incubated for 5 mins before butylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.54, ALogP 3.49, HBA 6, HBD 4, PSA 116.49, QED 0.2
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)N/N=C1\SCC(=O)N1c1c2c(nc3ccccc13)CCCC2
InChIKey: RIKRBQRHKWZGBG-IKPAITLHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE pre-incubated for 5 mins before butylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 514.56, ALogP 3.64, HBA 8, HBD 2, PSA 125.1, QED 0.31
Compound (SMILES): O=C(N[C@H](Cc1cc2ccc(F)cc2[nH]1)C(=O)O)c1ccc2ccccc2c1
InChIKey: JVAOFCLTAGCTAU-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate incubated for 10 mins followed by substrate addition and measured for 90 sec by spectrophotometry
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 376.39, ALogP 3.89, HBA 2, HBD 3, PSA 82.19, QED 0.49
Compound (SMILES): Cl.O=C(NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3
InChIKey: LMUPDPNTOMUNSQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate by spectrophotometric analysis
Measurement: IC50 = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 680.72, ALogP 10.18, HBA 5, HBD 3, PSA 78.94, QED 0.11
Compound (SMILES): Cl.O=C(NCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3
InChIKey: WYPHPMZHIINXNB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate by spectrophotometric analysis
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 624.62, ALogP 8.62, HBA 5, HBD 3, PSA 78.94, QED 0.15
Compound (SMILES): Cl.O=C(NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3
InChIKey: OTIZFDPORGWKQB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate by spectrophotometric analysis
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 638.64, ALogP 9.01, HBA 5, HBD 3, PSA 78.94, QED 0.14
Compound (SMILES): Cc1c(C(=O)NCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: OVWALLFVBKERPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 451.79, ALogP 5.28, HBA 4, HBD 2, PSA 72.94, QED 0.48
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: AAMJDOSCUCFMCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 507.89, ALogP 6.84, HBA 4, HBD 2, PSA 72.94, QED 0.28
Compound (SMILES): Cc1c(C(=O)NCCCCCCCN(CCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)Cc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BPCPTLFPTBTOAZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 1060.83
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN=C2c2ccc(F)cc2)cc1
InChIKey: JGUIZDSDTXOOHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 303.5 nM (pChEMBL 6.519999980926514)
Descriptors: MW 319.36, ALogP 1.74, HBA 4, HBD 1, PSA 75.76, QED 0.94
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN=C2c2ccc(Cl)cc2)cc1
InChIKey: XEDQBNJZQCYXQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 335.82, ALogP 2.25, HBA 4, HBD 1, PSA 75.76, QED 0.93
Compound (SMILES): C=CCN1C(=O)C=C(C)OS1(=O)=O
InChIKey: STJZIODHBBRVOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 203.22, ALogP 0.18, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): C=CCOC1=NS(=O)(=O)OC(C)=C1
InChIKey: FXVFRXSUGVKOEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 203.22, ALogP 0.77, HBA 4, HBD 0, PSA 64.96, QED 0.62
Compound (SMILES): C#CCOC1=NS(=O)(=O)OC(C)=C1
InChIKey: RGEJTOGJSXQUFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 201.2, ALogP 0.21, HBA 4, HBD 0, PSA 64.96, QED 0.57
Compound (SMILES): CC1=CC(OCC#N)=NS(=O)(=O)O1
InChIKey: YLSJFAIUHLKODO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 202.19, ALogP 0.1, HBA 5, HBD 0, PSA 88.75, QED 0.6
Compound (SMILES): CC(=O)CN1C(=O)C=C(C)OS1(=O)=O
InChIKey: UONGHJMLZKSCRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 2175 nM (pChEMBL 5.659999847412109)
Descriptors: MW 219.22, ALogP -0.42, HBA 5, HBD 0, PSA 80.75, QED 0.63
Compound (SMILES): CC(=O)COC1=NS(=O)(=O)OC(C)=C1
InChIKey: XKYXBFJJUICKDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 219.22, ALogP 0.17, HBA 5, HBD 0, PSA 82.03, QED 0.66
Compound (SMILES): CCOC(=O)CN1C(=O)C=C(C)OS1(=O)=O
InChIKey: ZQTQKPGGXJMGJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 249.24, ALogP -0.44, HBA 6, HBD 0, PSA 89.98, QED 0.63
Compound (SMILES): CCOC(=O)COC1=NS(=O)(=O)OC(C)=C1
InChIKey: GXUFZUKCBVLTBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 249.24, ALogP 0.14, HBA 6, HBD 0, PSA 91.26, QED 0.66
Compound (SMILES): CC1=CC(=O)N(Cc2ccccc2[N+](=O)[O-])S(=O)(=O)O1
InChIKey: ACBFQLARQWFZLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.28, ALogP 1.1, HBA 6, HBD 0, PSA 106.82, QED 0.61
Compound (SMILES): CC1=CC(OCc2ccccc2[N+](=O)[O-])=NS(=O)(=O)O1
InChIKey: GYSYOZZFLHSOSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.28, ALogP 1.69, HBA 6, HBD 0, PSA 108.1, QED 0.62
Compound (SMILES): CC1=CC(=O)N(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)O1
InChIKey: KBGOJRMOFZLHSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.28, ALogP 1.1, HBA 6, HBD 0, PSA 106.82, QED 0.61
Compound (SMILES): CC1=CC(OCc2cccc([N+](=O)[O-])c2)=NS(=O)(=O)O1
InChIKey: GSNJBZLYQBPNQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.28, ALogP 1.69, HBA 6, HBD 0, PSA 108.1, QED 0.62
Compound (SMILES): CC1=CC(OCc2ccccc2Br)=NS(=O)(=O)O1
InChIKey: GQZLGRRVAKMING-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.17, ALogP 2.54, HBA 4, HBD 0, PSA 64.96, QED 0.83
Compound (SMILES): CC1=CC(=O)N(Cc2cccc(Br)c2)S(=O)(=O)O1
InChIKey: TUBFVHATPUIESO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.17, ALogP 1.96, HBA 4, HBD 0, PSA 63.68, QED 0.83
Compound (SMILES): CC1=CC(=O)N(Cc2ccccc2F)S(=O)(=O)O1
InChIKey: GJIIUANEOVNEDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.27, ALogP 1.33, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): CC1=CC(=O)N(Cc2cccc(F)c2)S(=O)(=O)O1
InChIKey: GUPXEGIUUNRLST-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.27, ALogP 1.33, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): CC1=CC(OCc2cccc(F)c2)=NS(=O)(=O)O1
InChIKey: SFDZJNGLOLLYOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.27, ALogP 1.92, HBA 4, HBD 0, PSA 64.96, QED 0.82
Compound (SMILES): CC1=CC(=O)N(Cc2c(F)cccc2F)S(=O)(=O)O1
InChIKey: BPKVXAKFVAFVAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 289.26, ALogP 1.47, HBA 4, HBD 0, PSA 63.68, QED 0.83
Compound (SMILES): Cc1c(C(=O)NCCCCNC(=O)c2ccc(C(=O)NCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GOFJAJPOPQILTQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1033.67
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNC(=O)c2ccc(C(=O)NCCCCCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QTQLXSJPJBHVSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 1145.89
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNC(=O)[C@H]2CC[C@H](C(=O)NCCCCCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SGWWOODNPIZHBW-GQUBNIKTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1151.94
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNC(=O)c2cccc(C(=O)NCCCCCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YABXYWBRBDXNKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 1145.89
Compound (SMILES): Cc1c(C(=O)NCCCCNC(=O)[C@H]2CC[C@@H](C(=O)NCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DIFADDLOGWFLQI-AQOUDTPCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 1039.72
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNC(=O)[C@H]2CC[C@@H](C(=O)NCCCCCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SGWWOODNPIZHBW-ZRKBJOGQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1151.94
Compound (SMILES): Cc1c(C(=O)NCCCCNC(=O)[C@@H]2CCC[C@@H](C(=O)NCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: RYDGYZYXBUXRIX-KKLWWLSJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1039.72
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNC(=O)[C@@H]2CCC[C@@H](C(=O)NCCCCCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SDGDQGXNKCBLHX-NCRNUEESSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1151.94
Compound (SMILES): Cc1c(C(=O)NCCCCNC(=O)[C@@H]2CCC[C@H](C(=O)NCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: RYDGYZYXBUXRIX-AQOUDTPCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 1039.72
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNC(=O)[C@@H]2CCC[C@H](C(=O)NCCCCCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SDGDQGXNKCBLHX-ZRKBJOGQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 1151.94
Compound (SMILES): Cc1c(C(=O)NCCCCNC(=O)[C@H]2CCCC[C@@H]2C(=O)NCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NHRBCCXNBBHNHN-UWXQCODUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 1039.72
Compound (SMILES): Cc1c(C(=O)NCCCCNC(=O)C23CC4CC(C2)CC(C(=O)NCCCCNC(=O)c2nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Cl)cc5)c2C)(C4)C3)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: WKZBYKWJIPDLHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 16220 nM (pChEMBL 4.789999961853027)
Descriptors: MW 1091.8
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNC(=O)C23CC4CC(C2)CC(C(=O)NCCCCCCCCNC(=O)c2nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Cl)cc5)c2C)(C4)C3)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: AKCVFIKEGVNWOO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1204.01
Compound (SMILES): Cc1c(C(=O)NCCCCNCc2cccc(CNCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: OOHIHQFCRNORTG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1005.71
Compound (SMILES): Cc1c(C(=O)NCCCCNCc2ccc(CNCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DYXKDMRDRFIOPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 1005.71
Compound (SMILES): Cc1c(C(=O)NCCCCNC(=O)c2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DLILJGYGZZNBME-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 555.89, ALogP 6.75, HBA 4, HBD 2, PSA 76.02, QED 0.22
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNC(=O)c2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: WCIZQENQQWNDEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 612, ALogP 8.31, HBA 4, HBD 2, PSA 76.02, QED 0.15
Compound (SMILES): Cc1c(C(=O)NCCCCNC(=O)C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CDKHRTAFVXQXEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 561.94, ALogP 7.01, HBA 4, HBD 2, PSA 76.02, QED 0.28
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNC(=O)C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: WOCJKSWJVDFZBH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 618.05, ALogP 8.57, HBA 4, HBD 2, PSA 76.02, QED 0.19
Compound (SMILES): Cc1c(C(=O)NCCCCNCc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QQEVIUNXMFLAMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 541.91, ALogP 7.11, HBA 4, HBD 2, PSA 58.95, QED 0.21
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNCc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ONBPONFRDDTIII-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 598.02, ALogP 8.67, HBA 4, HBD 2, PSA 58.95, QED 0.14
Compound (SMILES): Cc1c(C(=O)NCCCCNCc2cccc(C(=O)NCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QIZQKAFLRKDEFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 1019.69
Compound (SMILES): Cc1c(C(=O)NCCCCNCc2ccc(C(=O)NCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MBTCFQKJCJYBPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1019.69
Compound (SMILES): O=C(O)c1ccccc1SCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: GMVZUCHUOYUMLL-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Agonist activity at human LPA2 expressed in LPA1xLPA2 double knockout mouse MEF cells by Fura-2AM dye based Ca2+ mobilization assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 391.45, ALogP 4.32, HBA 4, HBD 1, PSA 74.68, QED 0.38
Compound (SMILES): CC1=CC(=O)N(Cc2ccc(C#N)cc2)S(=O)(=O)O1
InChIKey: JVZURBDGHMCQTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 278.29, ALogP 1.07, HBA 5, HBD 0, PSA 87.47, QED 0.81
Compound (SMILES): CC1=CC(=O)N(CC(=O)c2ccccc2)S(=O)(=O)O1
InChIKey: FATGRSGTHGRNLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.29, ALogP 0.88, HBA 5, HBD 0, PSA 80.75, QED 0.77