lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIKey: DMNOVGJWPASQDL-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Radioligand Binding Assay: Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in μOR containing Sf9 insect cell membranes. The reaction contained 40 fmol of μOR and was incubated in a buffer of 20 mM HEPES pH 7.5, 100 mM sodium chloride, and 0.1% bovine serum albumin for 1 hour at 25° C. To separate free from bound radioligand, reactions were rapidly filtered over Whatman GF/B filters with the aid of a Brandel harvester and 3H-DPN counts were measured by liquid scintillation. Compounds with more than 25% of 3H-DPN radioactivity were further tested in full dose-response to determine the affinity (Ki) in HEK293 membranes. Subsequently, the 15 analogs were tested in full dose-response for affinity at the μOR and the κOR by the National Institutes of Mental Health Psychoactive Drug Screen Program (PDSP), as were the affinities of compounds 12, PZM21, and their stereoisomers at the μOR, δOR, κOR and nociception receptor.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 386.56, ALogP 4.69, HBA 5, HBD 1, PSA 43.38, QED 0.7
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIKey: ZQEDEEFNLDNUEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain assessed as dissociation constant calculated from kinetic parameters at pH 8 by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIKey: ZQEDEEFNLDNUEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain assessed as dissociation constant calculated from saturation signal at pH 8 by surface plasmon resonance assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of CK2alpha/beta (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of CK2alpha/beta (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of CK2alpha/beta (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of CK2alpha/beta (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIKey: ZQEDEEFNLDNUEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from kinetic parameters at pH 8 by surface plasmon resonance assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIKey: ZQEDEEFNLDNUEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from saturation signal at pH 8 by surface plasmon resonance assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIKey: ZQEDEEFNLDNUEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 catalytic domain expressed in mammalian expression system assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIKey: ZQEDEEFNLDNUEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase-2 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase-2 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase-2 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase-2 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIKey: ZQEDEEFNLDNUEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase-1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase-1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase-1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase-1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of Alk (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of Alk (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of Alk (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of Alk (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIKey: ZQEDEEFNLDNUEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Equus caballus
UniProt: P00917
Assay: Binding affinity to CA1 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIKey: ZQEDEEFNLDNUEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Displacement of N6-(6-amino)hexyl-ATP ATTO-590-ATP from HSC70 (unknown origin) after 18 hrs by fluorescence polarization assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Displacement of N6-(6-amino)hexyl-ATP ATTO-590-ATP from HSC70 (unknown origin) after 18 hrs by fluorescence polarization assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Displacement of N6-(6-amino)hexyl-ATP ATTO-590-ATP from HSC70 (unknown origin) after 18 hrs by fluorescence polarization assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Displacement of N6-(6-amino)hexyl-ATP ATTO-590-ATP from HSC70 (unknown origin) after 18 hrs by fluorescence polarization assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIKey: ZQEDEEFNLDNUEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Biacore Assay: The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain was immobilized by capture of his tag by the Ab previously covalently bound to the chip (CM5) surface. A short cross-linking procedure after HSP90 binding was necessary in order to obtained a more stable signal.The compounds were analyzed using the following running buffer: 20 mM Tris/HCl pH 7.6, 150 mM KCl, 5 mM MgCl2, 0.05% P20 and 1% DMSO. The flow rate was 50 ul/min with and association time of 60 seconds.The cpds were diluted in running buffer from 100x stock solution; the different conc injected were obtained from a sequential dilution in order to have the same DMSO conc. in each sample and avoid any solvent correction.A series of 5 sequential injections of increasing concentrations of compound were performed and the results were analyzed using a method reported in literature (Robert Karlsson et al).
Measurement: Kd = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Biacore Assay: The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain was immobilized by capture of his tag by the Ab previously covalently bound to the chip (CM5) surface. A short cross-linking procedure after HSP90 binding was necessary in order to obtained a more stable signal.The compounds were analyzed using the following running buffer: 20 mM Tris/HCl pH 7.6, 150 mM KCl, 5 mM MgCl2, 0.05% P20 and 1% DMSO. The flow rate was 50 ul/min with and association time of 60 seconds.The cpds were diluted in running buffer from 100x stock solution; the different conc injected were obtained from a sequential dilution in order to have the same DMSO conc. in each sample and avoid any solvent correction.A series of 5 sequential injections of increasing concentrations of compound were performed and the results were analyzed using a method reported in literature (Robert Karlsson et al).
Measurement: Kd = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Biacore Assay: The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain was immobilized by capture of his tag by the Ab previously covalently bound to the chip (CM5) surface. A short cross-linking procedure after HSP90 binding was necessary in order to obtained a more stable signal.The compounds were analyzed using the following running buffer: 20 mM Tris/HCl pH 7.6, 150 mM KCl, 5 mM MgCl2, 0.05% P20 and 1% DMSO. The flow rate was 50 ul/min with and association time of 60 seconds.The cpds were diluted in running buffer from 100x stock solution; the different conc injected were obtained from a sequential dilution in order to have the same DMSO conc. in each sample and avoid any solvent correction.A series of 5 sequential injections of increasing concentrations of compound were performed and the results were analyzed using a method reported in literature (Robert Karlsson et al).
Measurement: Kd = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Biacore Assay: The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain was immobilized by capture of his tag by the Ab previously covalently bound to the chip (CM5) surface. A short cross-linking procedure after HSP90 binding was necessary in order to obtained a more stable signal.The compounds were analyzed using the following running buffer: 20 mM Tris/HCl pH 7.6, 150 mM KCl, 5 mM MgCl2, 0.05% P20 and 1% DMSO. The flow rate was 50 ul/min with and association time of 60 seconds.The cpds were diluted in running buffer from 100x stock solution; the different conc injected were obtained from a sequential dilution in order to have the same DMSO conc. in each sample and avoid any solvent correction.A series of 5 sequential injections of increasing concentrations of compound were performed and the results were analyzed using a method reported in literature (Robert Karlsson et al).
Measurement: Kd = 0.218 nM (pChEMBL 9.65999984741211)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha/beta (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha/beta (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha/beta (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha/beta (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(OCc6ccc(-c7ccc(C(=O)O)cc7)cc6)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccc(-c7ccc(C(=O)O)cc7)cc6)c(C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GFNFIBYOYHHFNB-PMHSFICHSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: In vitro inhibition of cytopathic effect was determined against HIV-2 ROD in MT-4 cells using MTS cytoprotection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1188.34
Compound (SMILES): C[C@H](CCC(=O)OCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: OOWUPWWQYQEDSN-ZGNAOJIBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 577.78, ALogP 3.75, HBA 7, HBD 4, PSA 147.15, QED 0.36
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ICWGPWNZSWYXJT-IAUMGMEGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 625.67, ALogP 5.44, HBA 5, HBD 4, PSA 129.72, QED 0.33
Compound (SMILES): C[C@H](CCC(=O)/N=c1\sc(S(N)(=O)=O)nn1C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RKOMXGLUQRAPQU-ABQBCBDNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 568.81, ALogP 2.96, HBA 8, HBD 3, PSA 147.87, QED 0.5
Compound (SMILES): CCC(=O)N1CCCC(C(C)(O)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]5(C)[C@H]4CC[C@]23C)C1
InChIKey: IZSGUIXILFQTFT-CNHCNAGXSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: In vitro inhibitory concentration against Leishmania major Sterol 24-C-methyltransferase (24-SMT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 573.98
Compound (SMILES): CO[C@]1(Cc2ccccc2)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: ZGCFPQOIBUKGPL-LISMKILASA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of type-3 17 beta-hydroxysteroid dehydrogenase expressed in HEK293 cells at 37 degree C pH7.4 
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 394.6, ALogP 6.23, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CCOC(=O)NCC[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HTMXEXWJBFVUFS-SGYGNFBASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for human Farnesoid X receptor in FRET assay
Measurement: EC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 435.65, ALogP 4.75, HBA 4, HBD 3, PSA 78.79, QED 0.58
Compound (SMILES): C[C@H](C[C@H](O)C(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SLDVWYDDPPFGHK-MODZKZQDSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for human Farnesoid X receptor in FRET assay
Measurement: EC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 408.58, ALogP 3.45, HBA 4, HBD 4, PSA 97.99, QED 0.57
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CC(O)CC(O)CC(=O)[O-])CC[C@@H]12.[Na+]
InChIKey: OHNKBJBXCWURLQ-WXDRIHQVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: The compound was evaluated for Inhibition of rat hepatic microsomal HMG-CoA reductase.
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 608.77, ALogP 4.27, HBA 9, HBD 3, PSA 156.66, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: YDOZTENVQHECGQ-ARFZLCBFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 581.22, ALogP 5.33, HBA 5, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](NC(=O)c5cc(NCc6cc(O)ccc6O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XUEQAXLAXOVJAT-PBOFGFTFSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 644.94, ALogP 9.64, HBA 5, HBD 5, PSA 101.82, QED 0.17
Compound (SMILES): CC(O)(c1ccncc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CXYJDGFUTODYNR-FILAVQDMSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: In vitro inhibitory concentration against Leishmania major Sterol 24-C-methyltransferase (24-SMT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.6, ALogP 5.31, HBA 3, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): C[C@H](CCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BGGCJXONCFQTCU-ZVNDYBTESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 660.3, ALogP 3.98, HBA 7, HBD 5, PSA 189.88, QED 0.29
Compound (SMILES): C[C@H](CCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: LVYBMFTZTFLNQZ-HQAAELTOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 620.83, ALogP 4.23, HBA 9, HBD 4, PSA 160.04, QED 0.28
Compound (SMILES): C[C@H](CCC(=O)Nc1ccccc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GUMRYBUGZLZRNA-ZWXNMXSASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 546.77, ALogP 4.68, HBA 5, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: ADSMKGGIDXDPCN-GPCFFXNZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 613.8, ALogP 4.88, HBA 8, HBD 2, PSA 153.36, QED 0.47
Compound (SMILES): C[C@H](CCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GEIQHELMJSOSMY-NHLKEJGYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 625.86, ALogP 3.04, HBA 9, HBD 5, PSA 184.6, QED 0.26
Compound (SMILES): C[C@H](CCC(=O)NNc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PPJLGCQEMCIDFK-WVPCZKKUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 561.79, ALogP 4.18, HBA 6, HBD 5, PSA 141.75, QED 0.32
Compound (SMILES): C[C@H](CCNC(=O)OCc1cccs1)C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NITYSNRVTQYRGD-DFTZWSSJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity to FXR assessed as ligand-dependent SRC1 recruitment by FRET based co-activator assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 503.75, ALogP 5.99, HBA 5, HBD 3, PSA 78.79, QED 0.45
Compound (SMILES): C[C@]12CC[C@](O)(c3ccccc3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FBCINCBIRWVDGR-VOTDOTPFSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibitory concentration against type-3 17-beta-HSD expressed in HEK293 cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 366.55, ALogP 5.49, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CC(=O)c1ccc(C#C[C@@]2(O)CC[C@H]3[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@H]43)C2)cc1
InChIKey: MRHNQQSAQWOBRD-HKOLRJABSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 446.63, ALogP 5.83, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): C[C@H](CCC(=O)NCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DIJPOQRLCYLCFI-MOMDXBLESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 544.8, ALogP 5.39, HBA 4, HBD 3, PSA 109.49, QED 0.43
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(OCc6cccc([N+](=O)[O-])c6)c(C(=O)[O-])c5)c5cc(Cl)c(OCc6cccc([N+](=O)[O-])c6)c(C(=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+]
InChIKey: DRCZTLCCGJBKAI-UYUWTAHRSA-L
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of RANTES-induced migration of human embryonic kidney (CCR1/HEK) cell transfectants
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1038.12
Compound (SMILES): C[C@H](CCC(=O)Nc1cccc(S(N)(=O)=O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SLHLDVWFKXPULK-PGURVSJESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 530.78, ALogP 5.71, HBA 4, HBD 3, PSA 109.49, QED 0.44
Compound (SMILES): CC(C)CCC(O)C(C)(O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC21C
InChIKey: MPYAIDWTDSTPEU-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P34021
Assay: Binding affinity to ecdysone receptor ligand binding domain in Drosophila melanogaster assessed as number of hydrogen bonds formed
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 420.68, ALogP 5.55, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): C[C@H](CCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PPVXMKZCXKRWAJ-NIGPSGFCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 554.78, ALogP 3.53, HBA 8, HBD 4, PSA 155.5, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LUTIRCRFYBWVEJ-BPLMBEBOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 574.83, ALogP 4.4, HBA 5, HBD 4, PSA 129.72, QED 0.37
Compound (SMILES): CC(O)(C1CCCNC1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CCSNJCXSNTXCPB-IEHYMPNPSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: In vitro inhibitory concentration against Leishmania major Sterol 24-C-methyltransferase (24-SMT)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 517.92