lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: AUIFRJWXYUNPPV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 3, PSA 126.14, QED 0.39
Compound (SMILES): CC(C)S(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: XDLANRATEHYNAI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 529.56, ALogP 4.19, HBA 5, HBD 3, PSA 126.14, QED 0.38
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1cccc2c1S(=O)(=O)CC2
InChIKey: OXLAICHJWSSTJE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 530.59, ALogP 3.5, HBA 6, HBD 2, PSA 117.19, QED 0.5
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccccc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: HYFZBJIDQLQGIG-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 497.54, ALogP 3.66, HBA 5, HBD 3, PSA 126.14, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: AUIFRJWXYUNPPV-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 3, PSA 126.14, QED 0.39
Compound (SMILES): O=C(O)CC1CCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
InChIKey: PESLCTHINYVCSC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 457.49, ALogP 6.86, HBA 3, HBD 1, PSA 51.46, QED 0.44
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human recombinant INSR using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccc(O)cc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: ILINNDGNZFNSHG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 393.4, ALogP 3.32, HBA 6, HBD 3, PSA 109.46, QED 0.48
Compound (SMILES): COc1cccc(-c2c[nH]c(=O)c(-c3cc(OC)c(OC)c(OC)c3)n2)c1
InChIKey: OEQWBDUPGNATTH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.39, ALogP 3.14, HBA 6, HBD 1, PSA 82.67, QED 0.72
Compound (SMILES): COc1cc(-c2nc(-c3cccc(Cl)c3)c[nH]c2=O)cc(OC)c1OC
InChIKey: TVHBNAVDYMOCTJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 372.81, ALogP 3.78, HBA 5, HBD 1, PSA 73.44, QED 0.74
Compound (SMILES): COc1cc(-c2nc(-c3ccc(O)cc3)c[nH]c2=O)cc(OC)c1OC
InChIKey: HKJTXJSNNOJDKA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 354.36, ALogP 2.84, HBA 6, HBD 2, PSA 93.67, QED 0.73
Compound (SMILES): COc1cc(-c2c[nH]c(=O)c(-c3cc(OC)c(OC)c(OC)c3)n2)ccc1O
InChIKey: XRMSZZGPKBSNTA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.39, ALogP 2.84, HBA 7, HBD 2, PSA 102.9, QED 0.67
Compound (SMILES): CN(CCOc1ccccc1C(C)(C)C)C(=O)Nc1ccccc1C(=O)O
InChIKey: IJPFFIAGVZVCKR-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced protein/transthyretin interaction by HTRF assay
Measurement: IC50 = 0.554 nM (pChEMBL 9.260000228881836)
Descriptors: MW 370.45, ALogP 4.23, HBA 3, HBD 2, PSA 78.87, QED 0.8
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CC(c2ccccc2C(F)(F)F)C1
InChIKey: XGUPFQPFPDZCCL-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced protein/transthyretin interaction by HTRF assay
Measurement: IC50 = 8.38 nM (pChEMBL 8.079999923706055)
Descriptors: MW 364.32, ALogP 4.03, HBA 2, HBD 2, PSA 69.64, QED 0.86
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: ZZZMLSGWZAFWHA-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced protein/transthyretin interaction by HTRF assay
Measurement: IC50 = 0.294 nM (pChEMBL 9.529999732971191)
Descriptors: MW 418.42, ALogP 5.06, HBA 2, HBD 2, PSA 69.64, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)=C[C@H]2C1
InChIKey: BPWHXOFCSIQNNP-LSDHHAIUSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced protein/transthyretin interaction by HTRF assay
Measurement: IC50 = 0.481 nM (pChEMBL 9.319999694824219)
Descriptors: MW 416.4, ALogP 4.97, HBA 2, HBD 2, PSA 69.64, QED 0.74
Compound (SMILES): O=C(O)c1cc(F)ccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: JLVUZSRCFYVLQG-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced protein/transthyretin interaction by HTRF assay
Measurement: IC50 = 0.285 nM (pChEMBL 9.539999961853027)
Descriptors: MW 436.4, ALogP 5.2, HBA 2, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)c1
InChIKey: ACIYUYIAZNHVED-QKDCVEJESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 448.44, ALogP 5.07, HBA 3, HBD 2, PSA 78.87, QED 0.68
Compound (SMILES): O=C(O)c1cc(Cl)ccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: ZURQJVZWXQJVGJ-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced protein/transthyretin interaction by HTRF assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 452.86, ALogP 5.71, HBA 2, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)c1
InChIKey: QTEQNMQSANNRQL-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced protein/transthyretin interaction by HTRF assay
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 496.51, ALogP 4.46, HBA 4, HBD 2, PSA 103.78, QED 0.65
Compound (SMILES): O=C(O)c1cccnc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: MDWUZADCYVCQNO-ZSOGYDGISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 419.4, ALogP 4.46, HBA 3, HBD 2, PSA 82.53, QED 0.77
Compound (SMILES): O=C(O)c1cnccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: JZWRBLGQVCTHKC-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced protein/transthyretin interaction by HTRF assay
Measurement: IC50 = 0.179 nM (pChEMBL 9.75)
Descriptors: MW 419.4, ALogP 4.46, HBA 3, HBD 2, PSA 82.53, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)cn1
InChIKey: KGAYRJHUIIQQLX-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced protein/transthyretin interaction by HTRF assay
Measurement: IC50 = 0.235 nM (pChEMBL 9.630000114440918)
Descriptors: MW 433.43, ALogP 4.76, HBA 3, HBD 2, PSA 82.53, QED 0.73
Compound (SMILES): O=C(O)c1cnncc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: OAIRCWVKNKXXQY-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced protein/transthyretin interaction by HTRF assay
Measurement: IC50 = 0.121 nM (pChEMBL 9.920000076293945)
Descriptors: MW 420.39, ALogP 3.85, HBA 4, HBD 2, PSA 95.42, QED 0.79
Compound (SMILES): O=C(O)CNC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: TZVUBIRWQZBTNW-CNDDSTCGSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced protein/transthyretin interaction by HTRF assay
Measurement: IC50 = 6.82 nM (pChEMBL 8.170000076293945)
Descriptors: MW 356.34, ALogP 2.93, HBA 2, HBD 2, PSA 69.64, QED 0.87
Compound (SMILES): C[C@H](NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1)C(=O)O
InChIKey: XVOUOYDYCXZUHD-ZDEQEGDKSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced protein/transthyretin interaction by HTRF assay
Measurement: IC50 = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 370.37, ALogP 3.31, HBA 2, HBD 2, PSA 69.64, QED 0.86
Compound (SMILES): C[C@@H](NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1)C(=O)O
InChIKey: XVOUOYDYCXZUHD-LPWJVIDDSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced protein/transthyretin interaction by HTRF assay
Measurement: IC50 = 9.19 nM (pChEMBL 8.039999961853027)
Descriptors: MW 370.37, ALogP 3.31, HBA 2, HBD 2, PSA 69.64, QED 0.86
Compound (SMILES): O=C(O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1)c1ccccc1
InChIKey: IMSUFFXERQWSIB-LJCCNALRSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced protein/transthyretin interaction by HTRF assay
Measurement: IC50 = 0.829 nM (pChEMBL 9.079999923706055)
Descriptors: MW 432.44, ALogP 4.67, HBA 2, HBD 2, PSA 69.64, QED 0.74
Compound (SMILES): O=C(O)[C@H](NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1)c1ccccc1
InChIKey: IMSUFFXERQWSIB-PDOICOKGSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced protein/transthyretin interaction by HTRF assay
Measurement: IC50 = 8.34 nM (pChEMBL 8.079999923706055)
Descriptors: MW 432.44, ALogP 4.67, HBA 2, HBD 2, PSA 69.64, QED 0.74
Compound (SMILES): O=c1c2ccccc2nc(-c2cccnc2)n1-c1ccc(Br)cn1
InChIKey: QJKZOSXRWXOYNF-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human G6PD
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 379.22, ALogP 3.61, HBA 5, HBD 0, PSA 60.67, QED 0.53
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: YNHGVYGMFAREOF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant GST-tagged MMP14 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.48, ALogP 3.32, HBA 6, HBD 3, PSA 130.61, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)cc1Sc1ccccc1Br
InChIKey: GOTDDBOSUNDDOL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 344.62, ALogP 5.16, HBA 3, HBD 0, PSA 43.14, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccc1Br
InChIKey: UFVJFFJOHXFYJP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.62, ALogP 5.16, HBA 3, HBD 0, PSA 43.14, QED 0.57
Compound (SMILES): COc1ccc(C/N=C2\N[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: BUJSHVIRKFEOPO-MROQNXINSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 296.32, ALogP -1.36, HBA 6, HBD 5, PSA 114.54, QED 0.47
Compound (SMILES): OC[C@H]1N/C(=N\Cc2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: CBPPUIKZPUOBHJ-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 334.29, ALogP -0.35, HBA 5, HBD 5, PSA 105.31, QED 0.52
Compound (SMILES): OC[C@H]1N/C(=N\Cc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: VUYADKKPDCVOMC-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 284.29, ALogP -1.23, HBA 5, HBD 5, PSA 105.31, QED 0.48
Compound (SMILES): C#CCOC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: XQVBMJHDFWYMTL-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate and NAD+ addition
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 459.54, ALogP 4.67, HBA 5, HBD 2, PSA 84.86, QED 0.36
Compound (SMILES): C#CCOC(=O)c1ccc(O)c(NC(=O)COc2ccccc2)c1
InChIKey: FQUJUCMFSVMNTO-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate and NAD+ addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.32, ALogP 2.2, HBA 5, HBD 2, PSA 84.86, QED 0.48
Compound (SMILES): C#CCOc1ccc(C(=O)c2cccc(NC(=O)COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)cc1
InChIKey: LNRSPIMWWUBMDF-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate and NAD+ addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 519.64, ALogP 6.41, HBA 4, HBD 1, PSA 64.63, QED 0.26
Compound (SMILES): C#CCOc1ccc(C(=O)c2cccc(NC(=O)/C=C/Oc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)cc1
InChIKey: WBBJFJPWRHKQOD-JQIJEIRASA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate and NAD+ addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 531.65, ALogP 6.93, HBA 4, HBD 1, PSA 64.63, QED 0.14
Compound (SMILES): C#CCOC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C(=O)OCc6ccc(C7(C(F)(F)F)N=N7)cc6)(C5)C3)C4)cc2)c1
InChIKey: SGLAFTPYZYIWFY-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate and NAD+ addition
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 701.7, ALogP 6.96, HBA 9, HBD 2, PSA 135.88, QED 0.13
Compound (SMILES): C#CCOc1ccc(C23CC4CC(CC(C(=O)OCc5ccc(C6(C(F)(F)F)N=N6)cc5)(C4)C2)C3)cc1
InChIKey: VJBCOABIVIOHFJ-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate and NAD+ addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 508.54, ALogP 6.46, HBA 5, HBD 0, PSA 60.25, QED 0.32
Compound (SMILES): C#CCOC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2C2(C(F)(F)F)N=N2)c1
InChIKey: SZNITYDUDLYKRD-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate and NAD+ addition
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 567.56, ALogP 5.85, HBA 7, HBD 2, PSA 109.58, QED 0.24
Compound (SMILES): C#CCOC(=O)c1ccc(O)c(NC(=O)COc2ccccc2C2(C(F)(F)F)N=N2)c1
InChIKey: NZYSOVOOHVAMML-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate and NAD+ addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.34, ALogP 3.38, HBA 7, HBD 2, PSA 109.58, QED 0.4
Compound (SMILES): Nc1nc2[nH]c(SCC(=O)c3ccc(-c4ccccc4)cc3)nc2c(=O)[nH]1
InChIKey: JPQMPGXXKRYOGX-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis
Measurement: Kd = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 377.43, ALogP 2.87, HBA 6, HBD 3, PSA 117.52, QED 0.36
Compound (SMILES): COc1ccc(CCSc2nc3c(=O)[nH]c(N)nc3[nH]2)cc1
InChIKey: ISZMICRPVFDXDP-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis
Measurement: Kd = 73500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 317.37, ALogP 1.57, HBA 6, HBD 3, PSA 109.68, QED 0.62
Compound (SMILES): CC(=O)CSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: CPDNFQMNPGNUMF-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis
Measurement: Kd = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 239.26, ALogP -0.09, HBA 6, HBD 3, PSA 117.52, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(SCc3ccccc3)nc2c(=O)[nH]1
InChIKey: RHAPVHANDLLSAI-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis
Measurement: Kd = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 273.32, ALogP 1.52, HBA 5, HBD 3, PSA 100.45, QED 0.63
Compound (SMILES): Nc1nc2[nH]c(SCc3ccccc3F)nc2c(=O)[nH]1
InChIKey: DBXBVKPIQPXRBY-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 291.31, ALogP 1.66, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(SCc3ccccc3C(F)(F)F)nc2c(=O)[nH]1
InChIKey: USLXLGBNYPWUAW-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis
Measurement: Kd = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 341.32, ALogP 2.54, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)NCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: YZORVHQTGOBYRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 by stopped flow CO2 hydrase assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 316.38, ALogP 1.24, HBA 5, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)NCCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: IKUSUCOSTUIEBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 by stopped flow CO2 hydrase assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 330.41, ALogP 1.63, HBA 5, HBD 2, PSA 107.72, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)NCCCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: ULDQAZFJSXNRJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 by stopped flow CO2 hydrase assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 344.43, ALogP 2.02, HBA 5, HBD 2, PSA 107.72, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: XYFXZMDXSWPTDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 by stopped flow CO2 hydrase assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 358.46, ALogP 2.41, HBA 5, HBD 2, PSA 107.72, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: BRGLSNPXZWXVDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 by stopped flow CO2 hydrase assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 372.49, ALogP 2.8, HBA 5, HBD 2, PSA 107.72, QED 0.65
Compound (SMILES): NCCOc1ccc(S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIKey: XXALYERTSXEAKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 by stopped flow CO2 hydrase assay
Measurement: Ki = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 216.26, ALogP -0.33, HBA 4, HBD 2, PSA 95.41, QED 0.72
Compound (SMILES): NCCCOc1ccc(S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIKey: CPTHBKOGGUIFMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 by stopped flow CO2 hydrase assay
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 230.29, ALogP 0.06, HBA 4, HBD 2, PSA 95.41, QED 0.7
Compound (SMILES): NCCCCOc1ccc(S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIKey: SILMZNASKNUVMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 by stopped flow CO2 hydrase assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 244.32, ALogP 0.45, HBA 4, HBD 2, PSA 95.41, QED 0.71
Compound (SMILES): NCCCCCOc1ccc(S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIKey: ABDWJQPCIDIIEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 by stopped flow CO2 hydrase assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 258.34, ALogP 0.84, HBA 4, HBD 2, PSA 95.41, QED 0.71
Compound (SMILES): NCCCCCCOc1ccc(S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIKey: GUCJWHVYQFGMAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 by stopped flow CO2 hydrase assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 272.37, ALogP 1.23, HBA 4, HBD 2, PSA 95.41, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(OCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: ZLTMXEAUQWLLGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 by stopped flow CO2 hydrase assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 605.65, ALogP 3.98, HBA 8, HBD 5, PSA 181.19, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: XQAPUQZYDLXTHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 by stopped flow CO2 hydrase assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 619.68, ALogP 4.37, HBA 8, HBD 5, PSA 181.19, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: GBKWJKOEXMBMQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 by stopped flow CO2 hydrase assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 633.7, ALogP 4.76, HBA 8, HBD 5, PSA 181.19, QED 0.08
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(NC(=S)NCCOc4ccc(S(N)(=O)=O)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.[Cl-]
InChIKey: CBAVVYBXHCIFRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 by stopped flow CO2 hydrase assay
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 660.8, ALogP 4.01, HBA 7, HBD 4, PSA 150.14, QED 0.08
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(NC(=S)NCCCOc4ccc(S(N)(=O)=O)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.[Cl-]
InChIKey: XQXSZMUUSXRRJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 by stopped flow CO2 hydrase assay
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 674.83, ALogP 4.4, HBA 7, HBD 4, PSA 150.14, QED 0.07
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCc2ccccc2)c(F)c1NC1CCCCCCCCCCC1
InChIKey: VWMDRRXNOPHEJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 528.71, ALogP 7.17, HBA 4, HBD 2, PSA 72.19, QED 0.3
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(I)c2c(c1)C(=O)C(=O)N2C
InChIKey: IFZYCMJYVLNNQH-VIFPVBQESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 464.28, ALogP 1.25, HBA 5, HBD 0, PSA 83.99, QED 0.5
Compound (SMILES): CCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(I)c21
InChIKey: BAOVBFBBIQDDHH-JTQLQIEISA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.31, ALogP 1.64, HBA 5, HBD 0, PSA 83.99, QED 0.47
Compound (SMILES): CCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(I)c21
InChIKey: IZSZDPFSJZSGIB-NSHDSACASA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 492.34, ALogP 2.03, HBA 5, HBD 0, PSA 83.99, QED 0.45
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(I)c21
InChIKey: MFWZBTUZXAYVJI-LBPRGKRZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 506.36, ALogP 2.42, HBA 5, HBD 0, PSA 83.99, QED 0.42
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(I)c2c(c1)C(=O)C(=O)N2CCCF
InChIKey: XFDDCMWVWGKTPZ-NSHDSACASA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 using Ac-VEID-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 510.33, ALogP 1.98, HBA 5, HBD 0, PSA 83.99, QED 0.41
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(I)c2c(c1)C(=O)C(=O)N2CCCCF
InChIKey: BEUDVJBODYYMBI-LBPRGKRZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 524.35, ALogP 2.37, HBA 5, HBD 0, PSA 83.99, QED 0.3
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(I)c2c(c1)C(=O)C(=O)N2CCCCO
InChIKey: RQWMOUMJTFUKRW-LBPRGKRZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 522.36, ALogP 1.39, HBA 6, HBD 1, PSA 104.22, QED 0.31
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(Br)c2c(c1)C(=O)C(=O)N2C
InChIKey: HOONNWPQCPKYFI-VIFPVBQESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 417.28, ALogP 1.41, HBA 5, HBD 0, PSA 83.99, QED 0.69
Compound (SMILES): CCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(Br)c21
InChIKey: QVZSKXKXTDTJKH-JTQLQIEISA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 431.31, ALogP 1.8, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): CCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(Br)c21
InChIKey: DFTYYYJXYFUPCV-NSHDSACASA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 445.34, ALogP 2.19, HBA 5, HBD 0, PSA 83.99, QED 0.63
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(Br)c21
InChIKey: SDEQMNUREZLDJE-LBPRGKRZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 459.36, ALogP 2.58, HBA 5, HBD 0, PSA 83.99, QED 0.59
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(Br)c2c(c1)C(=O)C(=O)N2CCCF
InChIKey: ZQZYDAYNBPNRDV-NSHDSACASA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.33, ALogP 2.14, HBA 5, HBD 0, PSA 83.99, QED 0.58
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(Br)c2c(c1)C(=O)C(=O)N2CCCCF
InChIKey: LHHQIZSDNGIYTJ-LBPRGKRZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 5.95 nM (pChEMBL 8.220000267028809)
Descriptors: MW 477.35, ALogP 2.53, HBA 5, HBD 0, PSA 83.99, QED 0.42
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(Br)c2c(c1)C(=O)C(=O)N2CCCCO
InChIKey: RIBWEGLQTVTLTI-LBPRGKRZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 475.36, ALogP 1.55, HBA 6, HBD 1, PSA 104.22, QED 0.45
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(Cl)c21
InChIKey: JLXZUACSFOZXOH-LBPRGKRZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 414.91, ALogP 2.47, HBA 5, HBD 0, PSA 83.99, QED 0.64
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)c2c(c1)C(=O)C(=O)N2CCCF
InChIKey: AEYFPXLRNOQPNR-NSHDSACASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 418.87, ALogP 2.03, HBA 5, HBD 0, PSA 83.99, QED 0.63
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(F)c21
InChIKey: DOVOIZGMETXBAW-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 398.46, ALogP 1.95, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(F)c2c(c1)C(=O)C(=O)N2CCCF
InChIKey: ACIRQJGPTIFUPJ-NSHDSACASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 402.42, ALogP 1.51, HBA 5, HBD 0, PSA 83.99, QED 0.65
Compound (SMILES): Cc1nc(-c2ccccc2)nc(OCCCN2CCCCC2)c1Cl
InChIKey: ZIJLHBLUVCPLKJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 345.87, ALogP 4.36, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): Cc1nc(-c2ccccc2)nc(OCCCN2CCCC2)c1Cl
InChIKey: WAGAMFAABHWQQF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 331.85, ALogP 3.97, HBA 4, HBD 0, PSA 38.25, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc(C)c(Cl)c(OCCCN3CCCCC3)n2)cc1
InChIKey: UDYSHVOAGBFBDZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 359.9, ALogP 4.67, HBA 4, HBD 0, PSA 38.25, QED 0.7
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)nc(OCCCN2CCCCC2)c1Cl
InChIKey: FOQIUEANGGHCRI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 413.87, ALogP 5.38, HBA 4, HBD 0, PSA 38.25, QED 0.6
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)nc(OCCCN2CCCCC2)c1Cl
InChIKey: OAIHSWLLDNASTO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 363.86, ALogP 4.5, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): Cc1nc(-c2ccc(F)c(F)c2)nc(OCCCN2CCCCC2)c1Cl
InChIKey: SAJOXFVMDCNSLE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.85, ALogP 4.64, HBA 4, HBD 0, PSA 38.25, QED 0.68
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)nc(OCCCN2CCCCC2)c1Cl
InChIKey: MSFUOAXHQLXDAO-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 Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 380.32, ALogP 5.01, HBA 4, HBD 0, PSA 38.25, QED 0.66
Compound (SMILES): CC1C(=O)c2nn(C(C)(C)C)cc2OC12CCN(C(=O)c1ccc3[nH]ncc3c1)CC2
InChIKey: HQXMPEWGFMBNRN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 after 1 hr by transcreener assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 421.5, ALogP 3.4, HBA 6, HBD 1, PSA 93.11, QED 0.65
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)C(C)(C)C1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)O2
InChIKey: PLRCIAXNUSAULS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 after 1 hr by transcreener assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 435.53, ALogP 3.79, HBA 6, HBD 1, PSA 93.11, QED 0.63
Compound (SMILES): CC(C)(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C2
InChIKey: FHBBPFODBREWBF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 after 1 hr by transcreener assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 405.5, ALogP 3.57, HBA 5, HBD 1, PSA 83.88, QED 0.67
Compound (SMILES): CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C2
InChIKey: BJMKYJZZEBEMKH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 after 1 hr by transcreener assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 391.48, ALogP 3.39, HBA 5, HBD 1, PSA 83.88, QED 0.73
Compound (SMILES): CCn1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C2
InChIKey: NTZNNYUOWHCXTM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 after 1 hr by transcreener assay
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 377.45, ALogP 2.83, HBA 5, HBD 1, PSA 83.88, QED 0.74
Compound (SMILES): CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cnc4cc[nH]c4c3)CC1)C2
InChIKey: QOPWTEZWCHPGGC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 after 1 hr by transcreener assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 391.48, ALogP 3.39, HBA 5, HBD 1, PSA 83.88, QED 0.73
Compound (SMILES): Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1
InChIKey: BDXXSFOJPYSYOC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 assessed as incorporation of [14C]bicarbonate into [14C]malonyl-CoA by radiometric assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 405.5, ALogP 3.7, HBA 5, HBD 1, PSA 83.88, QED 0.7
Compound (SMILES): CCN1CCCC1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: DVWXXJHSHNVODR-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulation of human recombinant GLP1 receptor expressed in 9-3-H cells by calcium mobilization assay
Measurement: EC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 420.56, ALogP 3.82, HBA 5, HBD 1, PSA 59.27, QED 0.68
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: DVWXXJHSHNVODR-SFHVURJKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulation of human recombinant GLP1 receptor expressed in 9-3-H cells by calcium mobilization assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 420.56, ALogP 3.82, HBA 5, HBD 1, PSA 59.27, QED 0.68
Compound (SMILES): CCCN1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: NUXLIFWLXMNZRI-IBGZPJMESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulation of human recombinant GLP1 receptor expressed in 9-3-H cells by calcium mobilization assay
Measurement: EC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 434.58, ALogP 4.21, HBA 5, HBD 1, PSA 59.27, QED 0.63
Compound (SMILES): CC(C)N1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: OEYYOVRNPJSWTO-IBGZPJMESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulation of human recombinant GLP1 receptor expressed in 9-3-H cells by calcium mobilization assay in presence of EC20 of GLP1
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 434.58, ALogP 4.21, HBA 5, HBD 1, PSA 59.27, QED 0.65
Compound (SMILES): COc1ccccc1CN1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: AMGBIGJDISVZFF-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulation of human recombinant GLP1 receptor expressed in 9-3-H cells by calcium mobilization assay
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 512.65, ALogP 5.01, HBA 6, HBD 1, PSA 68.5, QED 0.38
Compound (SMILES): CCCCCCN1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: CDGKMXWIEVFBOZ-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulation of human recombinant GLP1 receptor expressed in 9-3-H cells by calcium mobilization assay
Measurement: EC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 476.67, ALogP 5.38, HBA 5, HBD 1, PSA 59.27, QED 0.42
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)NC[C@@H]3CCCN3CCc3ccccc3)cn(C3CCCC3)c(=O)c21
InChIKey: MIXBXGYMTBDYDZ-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulation of human recombinant GLP1 receptor expressed in 9-3-H cells by calcium mobilization assay
Measurement: EC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 496.66, ALogP 5.05, HBA 5, HBD 1, PSA 59.27, QED 0.39
Compound (SMILES): C=C(CC[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(=C)C)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C)C(C)C
InChIKey: JWRIWSLYMYCSOU-IHKKJIOKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 in expressed in HEK293 cells microsomal fractions incubated with NADPH and [3H]-cortisone by scintillation proximity assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 470.74, ALogP 7.65, HBA 2, HBD 2, PSA 57.53, QED 0.32
Compound (SMILES): C=C(CC[C@@H](COC(C)=O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(=C)C)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C)C(C)C
InChIKey: DDLXDGWHSIXZTO-NSGRKQOQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 in expressed in HEK293 cells microsomal fractions incubated with NADPH and [3H]-cortisone by scintillation proximity assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 512.78, ALogP 8.22, HBA 3, HBD 1, PSA 63.6, QED 0.22
Compound (SMILES): CCC(C)NCC(O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: CRSBMRJNJIXPFW-UHFFFAOYSA-N
Target: Plasma membrane ATPase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P05030
Assay: Allosteric inhibition of H+ ATPase pma1 isoform by measuring NADP-coupled ATPase activity in presence of 1 mM ATP by spectrophotometry method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.3, ALogP 4.85, HBA 3, HBD 2, PSA 37.19, QED 0.66