lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(C#Cc2ccccc2)cc1F
InChIKey: HZYJPHNNQICBGS-LJAQVGFWSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 502.55, ALogP 5.08, HBA 3, HBD 3, PSA 86.88, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(/C=C/c2ccc(Cl)cc2)cc1F
InChIKey: WXJOWOKLOJYRBE-MRDBIULHSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 539.01, ALogP 6.51, HBA 3, HBD 3, PSA 86.88, QED 0.2
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(Nc2ccccc2)cc1F
InChIKey: HEONQAJZKOHILO-MHZLTWQESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 493.54, ALogP 5.43, HBA 4, HBD 4, PSA 98.91, QED 0.23
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCOCC2)cc1F
InChIKey: SOQRPSUSKVOKHL-VWLOTQADSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 487.54, ALogP 3.52, HBA 5, HBD 3, PSA 99.35, QED 0.37
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1F
InChIKey: ZWFASLVCIYKVPI-HKBQPEDESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 626.71, ALogP 4.19, HBA 6, HBD 3, PSA 127.5, QED 0.23
Compound (SMILES): Cl.O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCNCC2)cc1F
InChIKey: ZXNSPEWRNZNWBM-UQIIZPHYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 486.55, ALogP 3.09, HBA 5, HBD 4, PSA 102.15, QED 0.32
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2)cc1
InChIKey: LLSJICAHGPWSLF-MHZLTWQESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 460.54, ALogP 5.21, HBA 3, HBD 3, PSA 86.88, QED 0.31
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1cccc(-c2ccccc2)c1
InChIKey: ZEACBIUBSOLEGW-MHZLTWQESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 460.54, ALogP 5.21, HBA 3, HBD 3, PSA 86.88, QED 0.31
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: OYRXFSQOEZTMBD-MHZLTWQESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 478.53, ALogP 5.35, HBA 3, HBD 3, PSA 86.88, QED 0.29
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2)cc1F
InChIKey: CJUCVUNSSQCZEV-MHZLTWQESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 478.53, ALogP 5.35, HBA 3, HBD 3, PSA 86.88, QED 0.29
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cccc(F)c2)cc1F
InChIKey: QLYGOABRPGBQNG-MHZLTWQESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 496.52, ALogP 5.49, HBA 3, HBD 3, PSA 86.88, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(F)cc2)cc1F
InChIKey: TVFBWICTVBGOFM-MHZLTWQESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 496.52, ALogP 5.49, HBA 3, HBD 3, PSA 86.88, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2F)cc1F
InChIKey: AFTUGEHIJZMZAW-MHZLTWQESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 496.52, ALogP 5.49, HBA 3, HBD 3, PSA 86.88, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cc(F)cc(F)c2)cc1F
InChIKey: KZUGXFHJBTZQQF-MHZLTWQESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 514.51, ALogP 5.63, HBA 3, HBD 3, PSA 86.88, QED 0.26
Compound (SMILES): CCOc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: TZTGDSJKKVVPPS-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 510.62, ALogP 3.81, HBA 7, HBD 4, PSA 143.6, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: ICZUITMFGXCICW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 534.64, ALogP 4.66, HBA 8, HBD 3, PSA 132.64, QED 0.27
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: SYQCWEBXGKFEOO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 519.62, ALogP 5.08, HBA 7, HBD 2, PSA 106.62, QED 0.3
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)ncnc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: RJZTYJLOIVIZST-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 535.63, ALogP 4.06, HBA 9, HBD 3, PSA 145.53, QED 0.27
Compound (SMILES): CCOc1cc(C(Nc2ccc3nc(N)[nH]c3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: YAANCDZKFDLSQG-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 523.62, ALogP 3.99, HBA 8, HBD 4, PSA 148.43, QED 0.24
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)noc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: ZLCBCTHLUJOPSO-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 524.6, ALogP 4.25, HBA 9, HBD 3, PSA 145.78, QED 0.28
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)n[nH]c3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: IXCHLKLCSVDBHV-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 523.62, ALogP 3.99, HBA 8, HBD 4, PSA 148.43, QED 0.24
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: ICZUITMFGXCICW-AREMUKBSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 534.64, ALogP 4.66, HBA 8, HBD 3, PSA 132.64, QED 0.27
Compound (SMILES): CCOc1cc([C@H](Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: ICZUITMFGXCICW-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 534.64, ALogP 4.66, HBA 8, HBD 3, PSA 132.64, QED 0.27
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(O)c2)ccc1OC(C)C
InChIKey: NSKJHJNUMAJGCP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 550.64, ALogP 4.37, HBA 9, HBD 4, PSA 152.87, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(C(N)=O)c2)ccc1OC(C)C
InChIKey: XMYBUOHBAIWKLS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 577.66, ALogP 3.76, HBA 9, HBD 4, PSA 175.73, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(CO)c2)ccc1OC(C)C
InChIKey: HYICEUCVGOEDNX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 564.66, ALogP 4.15, HBA 9, HBD 4, PSA 152.87, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(N)c2)ccc1OC(C)C
InChIKey: XGRVTTDWPRPYFC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 549.65, ALogP 4.24, HBA 9, HBD 4, PSA 158.66, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: OJQSHFQBQLMRKM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 613.72, ALogP 3.31, HBA 10, HBD 4, PSA 192.8, QED 0.19
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: OJQSHFQBQLMRKM-AREMUKBSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 613.72, ALogP 3.31, HBA 10, HBD 4, PSA 192.8, QED 0.19
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccc(O)cc2)ccc1OC(C)C
InChIKey: YAUIYXQWYKBVHU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 550.64, ALogP 4.37, HBA 9, HBD 4, PSA 152.87, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccc(N)cc2)ccc1OC(C)C
InChIKey: SHLMUWKQBCZQDG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 549.65, ALogP 4.24, HBA 9, HBD 4, PSA 158.66, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccc(C)cc2)ccc1OC(C)C
InChIKey: JMQSBZFTYXIKKK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 548.67, ALogP 4.97, HBA 8, HBD 3, PSA 132.64, QED 0.25
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: SYQCWEBXGKFEOO-HHHXNRCGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 519.62, ALogP 5.08, HBA 7, HBD 2, PSA 106.62, QED 0.3
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2S(N)(=O)=O)ccc1OC(C)C
InChIKey: CELJOOCMAQSNFW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 598.7, ALogP 3.73, HBA 9, HBD 3, PSA 166.78, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: QHVDUHFNSHQJRC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 598.7, ALogP 3.73, HBA 9, HBD 3, PSA 166.78, QED 0.23
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: QHVDUHFNSHQJRC-HHHXNRCGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 598.7, ALogP 3.73, HBA 9, HBD 3, PSA 166.78, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)ccc1OC(C)C
InChIKey: PYDCKOIQIUSOKE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 598.7, ALogP 3.73, HBA 9, HBD 3, PSA 166.78, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2S(C)(=O)=O)ccc1OC(C)C
InChIKey: ZDPIURLELGMDQA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 597.72, ALogP 4.48, HBA 9, HBD 2, PSA 140.76, QED 0.26
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(C)(=O)=O)c2)ccc1OC(C)C
InChIKey: OZCRTXUHVCJERL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 597.72, ALogP 4.48, HBA 9, HBD 2, PSA 140.76, QED 0.26
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)ccc1OC(C)C
InChIKey: QRBRQCGLKZWLJF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 597.72, ALogP 4.48, HBA 9, HBD 2, PSA 140.76, QED 0.26
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2S(=O)(=O)CC)ccc1OC(C)C
InChIKey: YRIAAWIYWKODTC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 611.74, ALogP 4.87, HBA 9, HBD 2, PSA 140.76, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(=O)(=O)NC)c2)ccc1OC(C)C
InChIKey: COTKEKIZTQTBEH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 612.73, ALogP 3.99, HBA 9, HBD 3, PSA 152.79, QED 0.22
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)ccc1OC(C)C
InChIKey: XUQKAUFTHKINJE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 626.76, ALogP 4.33, HBA 9, HBD 2, PSA 144, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: DCUDDCGUKZLQLN-MCOVPRHSSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HT-29 cells assessed as inhibition of agonist-induced calcium mobilization
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 546.71, ALogP 4.86, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): COc1ccc(Br)c(C(=O)Nn2c(-c3ccc(F)cc3)nc3ccccc3c2=O)c1
InChIKey: NCDCVFJWCCFMHL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HCT15 cells assessed as inhibition of SLIGKV-NH2-induced intracellular calcium release
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 468.28, ALogP 4.36, HBA 5, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cc(F)ccc2F)cc1F
InChIKey: AHABCZVHHYTXPC-MHZLTWQESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 514.51, ALogP 5.63, HBA 3, HBD 3, PSA 86.88, QED 0.26
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(Cl)cc2)cc1F
InChIKey: BZMHLXYJYSXKDL-MHZLTWQESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 512.97, ALogP 6, HBA 3, HBD 3, PSA 86.88, QED 0.25
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cccc(Cl)c2)cc1F
InChIKey: LGHURFHOJHLPED-MHZLTWQESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 512.97, ALogP 6, HBA 3, HBD 3, PSA 86.88, QED 0.25
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2Cl)cc1F
InChIKey: LYWZYWJFFKMDRR-MHZLTWQESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 512.97, ALogP 6, HBA 3, HBD 3, PSA 86.88, QED 0.25
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1cccc(F)c1
InChIKey: LTIVRKUKSSJAFJ-NRFANRHFSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 402.43, ALogP 3.68, HBA 3, HBD 3, PSA 86.88, QED 0.46
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1cccc(Oc2ccccc2)c1
InChIKey: ANYJUYRFXWNCOY-MHZLTWQESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 476.54, ALogP 5.34, HBA 4, HBD 3, PSA 96.11, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(C(F)(F)F)cc1
InChIKey: GUGNWUWTSOIBEE-NRFANRHFSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 452.44, ALogP 4.56, HBA 3, HBD 3, PSA 86.88, QED 0.4
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)cc1
InChIKey: PZCULOYCYIAPBV-QFIPXVFZSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 414.47, ALogP 3.55, HBA 4, HBD 3, PSA 96.11, QED 0.43
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccccc1Cl
InChIKey: OHNJAVYHTNYKHP-NRFANRHFSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 418.88, ALogP 4.2, HBA 3, HBD 3, PSA 86.88, QED 0.44
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1cc(F)ccc1F
InChIKey: WGNNYERKCRKYSA-NRFANRHFSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 420.42, ALogP 3.82, HBA 3, HBD 3, PSA 86.88, QED 0.44
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(F)cc1F
InChIKey: IPAPEESTIBMGFN-NRFANRHFSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 420.42, ALogP 3.82, HBA 3, HBD 3, PSA 86.88, QED 0.44
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1cc(Br)ccc1F
InChIKey: WCAVLEWUMXDTBF-NRFANRHFSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 481.33, ALogP 4.44, HBA 3, HBD 3, PSA 86.88, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(Br)cc1F
InChIKey: RWFARQNIVSHYNK-NRFANRHFSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 481.33, ALogP 4.44, HBA 3, HBD 3, PSA 86.88, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc2ccccc2c1
InChIKey: UKNZUDIREZYCAA-VWLOTQADSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 434.5, ALogP 4.7, HBA 3, HBD 3, PSA 86.88, QED 0.36
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc2ccccc2c1F
InChIKey: MSJFVYMAEXMBGL-DEOSSOPVSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 452.49, ALogP 4.84, HBA 3, HBD 3, PSA 86.88, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc2cc(F)ccc2c1
InChIKey: LCJHEUWBVIKURJ-VWLOTQADSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 452.49, ALogP 4.84, HBA 3, HBD 3, PSA 86.88, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc2cc(Br)ccc2c1
InChIKey: BFVIYVRPHJQJCH-VWLOTQADSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 513.4, ALogP 5.46, HBA 3, HBD 3, PSA 86.88, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1csc2ccccc12)C(=O)Nc1ccncc1)C1CCCCC1
InChIKey: KNILPWHAWIJUNA-FQEVSTJZSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 407.54, ALogP 4.54, HBA 4, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): O=C(N[C@@H](Cc1cccc2ccccc12)C(=O)Nc1ccncc1)C1CCCCC1
InChIKey: QQWJNBNFBWBZBF-QHCPKHFHSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 401.51, ALogP 4.48, HBA 3, HBD 2, PSA 71.09, QED 0.64
Compound (SMILES): Cn1cc(C[C@H](NC(=O)C2CCCCC2)C(=O)Nc2ccncc2)c2ccccc21
InChIKey: ILUSBRPOOCFDTN-NRFANRHFSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 404.51, ALogP 3.82, HBA 4, HBD 2, PSA 76.02, QED 0.66
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)Nc1ccncc1)C1CCCCC1
InChIKey: MZKVSHLAYCESBC-NRFANRHFSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 406.49, ALogP 3.51, HBA 4, HBD 4, PSA 107.11, QED 0.5
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)Nc1ccncc1)C1CCCCC1
InChIKey: QUUFAJWRMFMRBR-NDEPHWFRSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 496.61, ALogP 5.39, HBA 4, HBD 3, PSA 96.11, QED 0.29
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)C1CCC(F)(F)CC1
InChIKey: OYULSCHOGQEOGI-FQEVSTJZSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 426.47, ALogP 4.05, HBA 3, HBD 3, PSA 86.88, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1
InChIKey: TWOUTVYAMZNPSI-QFIPXVFZSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 398.47, ALogP 3.47, HBA 3, HBD 3, PSA 86.88, QED 0.45
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1
InChIKey: BTTAEFUAWNWJJB-QHCPKHFHSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 412.49, ALogP 3.86, HBA 3, HBD 3, PSA 86.88, QED 0.41
Compound (SMILES): O=C(CCCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1
InChIKey: KQBVXIQEHQEIMN-DEOSSOPVSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 426.52, ALogP 4.25, HBA 3, HBD 3, PSA 86.88, QED 0.37
Compound (SMILES): COc1ccc(CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)cc1
InChIKey: RMCVSTLISHFPKZ-DEOSSOPVSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.52, ALogP 3.87, HBA 4, HBD 3, PSA 96.11, QED 0.37
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1
InChIKey: NWWXPWZXHAMJHV-QHCPKHFHSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.49, ALogP 4.88, HBA 3, HBD 3, PSA 86.88, QED 0.34
Compound (SMILES): O=C(CCCc1ccc(F)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1
InChIKey: YTJAZBYDHBFZDY-DEOSSOPVSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 444.51, ALogP 4.39, HBA 3, HBD 3, PSA 86.88, QED 0.36
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccccc1
InChIKey: OHKRTSRPOHIQJG-NRFANRHFSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 384.44, ALogP 3.54, HBA 3, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccccc1F
InChIKey: BUNNVHBUTYJMIB-NRFANRHFSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 402.43, ALogP 3.68, HBA 3, HBD 3, PSA 86.88, QED 0.46
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)C1CCCCC1
InChIKey: AAWFJZVGYKRQLM-NRFANRHFSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd <= 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 390.49, ALogP 3.81, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)C1CCCCC1
InChIKey: AAWFJZVGYKRQLM-OAQYLSRUSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.49, ALogP 3.81, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): O=P(O)(O)[C@H](O)c1ccc(-c2cccc([C@@H](O)c3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: KYNFSOSPDJUFDE-UXHICEINSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 439.23, ALogP 4.91, HBA 3, HBD 4, PSA 97.99, QED 0.42
Compound (SMILES): O=P(O)(O)[C@H](O)c1ccc(-c2cccc([C@H](O)c3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: KYNFSOSPDJUFDE-PMACEKPBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 439.23, ALogP 4.91, HBA 3, HBD 4, PSA 97.99, QED 0.42
Compound (SMILES): O=P(O)(O)[C@@H](O)c1ccc(-c2cccc([C@@H](O)c3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: KYNFSOSPDJUFDE-WOJBJXKFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 439.23, ALogP 4.91, HBA 3, HBD 4, PSA 97.99, QED 0.42
Compound (SMILES): O=P(O)(O)[C@@H](O)c1ccc(-c2cccc([C@H](O)c3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: KYNFSOSPDJUFDE-VQTJNVASSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 439.23, ALogP 4.91, HBA 3, HBD 4, PSA 97.99, QED 0.42
Compound (SMILES): O=P(O)(O)Cc1ccc(-c2cccc(C(O)c3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: WQEIWNQAIOLRTH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 423.23, ALogP 5.42, HBA 2, HBD 3, PSA 77.76, QED 0.48
Compound (SMILES): O=P(O)(O)C(F)(F)c1cccc(-c2cccc(C3CCCCCC3)c2O)c1
InChIKey: KTKQESOFGNESNN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 396.37, ALogP 5.72, HBA 2, HBD 3, PSA 77.76, QED 0.46
Compound (SMILES): O=P(O)(O)C(O)c1cccc(-c2cccc(C3CCCCC3)c2O)c1
InChIKey: LOLLSFQJSJUGKS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 362.36, ALogP 4.28, HBA 3, HBD 4, PSA 97.99, QED 0.61
Compound (SMILES): N#Cc1ccccc1-c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: OWQNMUFXMYPJRZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 375000 nM (pChEMBL 3.430000066757202)
Descriptors: MW 309.21, ALogP 3.45, HBA 2, HBD 2, PSA 81.32, QED 0.85
Compound (SMILES): N#Cc1cccc(-c2ccc(C(F)(F)P(=O)(O)O)cc2)c1
InChIKey: SPGCINKEPWBMRP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 400000 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 309.21, ALogP 3.45, HBA 2, HBD 2, PSA 81.32, QED 0.85
Compound (SMILES): N#Cc1ccc(-c2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: ZMYYPGMEJUPMGV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 617000 nM (pChEMBL 3.2100000381469727)
Descriptors: MW 309.21, ALogP 3.45, HBA 2, HBD 2, PSA 81.32, QED 0.85
Compound (SMILES): CC(C)Oc1cccc(-c2ccc(C(F)(F)P(=O)(O)O)cc2)c1
InChIKey: BJFIQOYJFJCJAS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 200000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 342.28, ALogP 4.37, HBA 2, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: NPYBGRZDDNMUFU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 231000 nM (pChEMBL 3.640000104904175)
Descriptors: MW 342.28, ALogP 4.37, HBA 2, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC(C)c1cccc(-c2ccc(C(F)(F)P(=O)(O)O)cc2)c1
InChIKey: IPGNFZOZYJUANB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 132000 nM (pChEMBL 3.880000114440918)
Descriptors: MW 326.28, ALogP 4.7, HBA 1, HBD 2, PSA 57.53, QED 0.8
Compound (SMILES): CC(C)c1ccc(-c2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: SETPZAFCZFNNGB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 185000 nM (pChEMBL 3.7300000190734863)
Descriptors: MW 326.28, ALogP 4.7, HBA 1, HBD 2, PSA 57.53, QED 0.8
Compound (SMILES): CC(O)c1cccc(-c2ccc(C(F)(F)P(=O)(O)O)cc2)c1
InChIKey: KJBSNNYRQHXYKS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 328.25, ALogP 3.63, HBA 2, HBD 3, PSA 77.76, QED 0.75
Compound (SMILES): CC(O)c1ccc(-c2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: OVOXSLJHZLPCLT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 450000 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 328.25, ALogP 3.63, HBA 2, HBD 3, PSA 77.76, QED 0.75
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(-c2cccc(Cc3ccccc3)c2)cc1
InChIKey: DHAGVPJWXGYSAY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 374.32, ALogP 5.17, HBA 1, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(-c2cccc(Cc3ccc(F)cc3)c2)cc1
InChIKey: UGWFBSFOAIETOT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 392.31, ALogP 5.31, HBA 1, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(-c2cccc(Cc3ccc(Cl)cc3)c2)cc1
InChIKey: SNCQNFSYTYUVHU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 408.77, ALogP 5.82, HBA 1, HBD 2, PSA 57.53, QED 0.52
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(-c2cccc(Cc3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: KXVOBXHNLGTNSF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 443.21, ALogP 6.48, HBA 1, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(-c2cccc(C(O)c3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: HYGIIZNTQGMMBK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.21, ALogP 5.97, HBA 2, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): O=P(O)(O)C(O)c1ccc(-c2cccc(Cc3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: LHUDTGAYGOAXLJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 423.23, ALogP 5.42, HBA 2, HBD 3, PSA 77.76, QED 0.48
Compound (SMILES): Cc1ccc(-c2cccc(C(F)(F)P(=O)(O)O)c2)cc1
InChIKey: HSMBBKSDENBGMS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 205000 nM (pChEMBL 3.690000057220459)
Descriptors: MW 298.23, ALogP 3.89, HBA 1, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): CC(C)c1ccc(-c2cccc(C(F)(F)P(=O)(O)O)c2)cc1
InChIKey: WZRGUNGMIBZSBE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 222000 nM (pChEMBL 3.6500000953674316)
Descriptors: MW 326.28, ALogP 4.7, HBA 1, HBD 2, PSA 57.53, QED 0.8
Compound (SMILES): Cc1cccc(-c2cccc(C(F)(F)P(=O)(O)O)c2)c1
InChIKey: LDHMJTDCVVTPTN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 137000 nM (pChEMBL 3.859999895095825)
Descriptors: MW 298.23, ALogP 3.89, HBA 1, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): CC(C)c1cccc(-c2cccc(C(F)(F)P(=O)(O)O)c2)c1
InChIKey: HYYLWNGBWQPCTK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 326.28, ALogP 4.7, HBA 1, HBD 2, PSA 57.53, QED 0.8
Compound (SMILES): O=P(O)(O)C(F)(F)c1cccc(-c2ccccc2O)c1
InChIKey: KIBGHWIBMSHHIN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 168000 nM (pChEMBL 3.7699999809265137)
Descriptors: MW 300.2, ALogP 3.29, HBA 2, HBD 3, PSA 77.76, QED 0.76
Compound (SMILES): COc1ccccc1-c1cccc(C(F)(F)P(=O)(O)O)c1
InChIKey: VFUPFNMHBZITGI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 271000 nM (pChEMBL 3.569999933242798)
Descriptors: MW 314.22, ALogP 3.59, HBA 2, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): CC(C)c1cccc(-c2cccc(C(F)(F)P(=O)(O)O)c2)c1O
InChIKey: AOKMLDKBEMXSPN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 342.28, ALogP 4.41, HBA 2, HBD 3, PSA 77.76, QED 0.72
Compound (SMILES): CC(C)c1ccc(O)c(-c2cccc(C(F)(F)P(=O)(O)O)c2)c1
InChIKey: GXLZUGCQUQEUCW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 342.28, ALogP 4.41, HBA 2, HBD 3, PSA 77.76, QED 0.72
Compound (SMILES): CCc1cccc(-c2cccc(C(F)(F)P(=O)(O)O)c2)c1O
InChIKey: BZQXETDDMARKGY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 124000 nM (pChEMBL 3.9100000858306885)
Descriptors: MW 328.25, ALogP 3.85, HBA 2, HBD 3, PSA 77.76, QED 0.75
Compound (SMILES): CC(C)(C)c1cccc(-c2cccc(C(F)(F)P(=O)(O)O)c2)c1O
InChIKey: SMLVVCTVWZQVKM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 356.31, ALogP 4.58, HBA 2, HBD 3, PSA 77.76, QED 0.7