lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL54
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 1702 nM (pChEMBL 5.769999980926514)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Thyroid hormone receptor-associated protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2W1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: EKC/KEOPS complex subunit TP53RK (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S44
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Elongation factor Tu, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49411
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant His-tagged Aurora A expressed in Escherichia coli using RRR(GLRRASLG)4R-NH2 as substrate after 40 mins in presence of [gamma-33P]-ATP by liquid scintillation counting
Measurement: IC50 = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full-length N-terminal GST-tagged Aurora B (1 to 344 end residues) expressed in baculovirus expression system coexpressing His-tagged INCENP (803 to 918 end residues) using GLRRASLG-NH2 as substrate after 20 mins in presence of [gamma-33P]-ATP by liquid scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant full-length N-terminal GST-tagged Aurora C (1 to 275 end residues) expressed in baculovirus expression system using GLRRASLG-NH2 as substrate after 20 mins in presence of [gamma-33P]-ATP by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of human full-length N-terminal GST-tagged Aurora B/His-tagged INCENP (803 to 916 residues) using kemptide as substrate and [gamma33P]ATP after 45 mins by liquid scintillation counting method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human N-terminal His-tagged Aurora A expressed in Escherichia coli BL21-Codon-Plus(DE3)-RIL cells using 5-carboxy-fluorescein-y-aminobutyric acid-Ala-Leu-Arg-Arg-Ala-Ser-Leu-Gly-NH2 as substrate after 120 mins by fluorescence polarization assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human full-length N-terminal GST-tagged Aurora B/His-tagged INCENP (803 to 916 residues) using kemptide as substrate and [gamma33P]ATP after 45 mins by liquid scintillation counting method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C
InChIKey: PYUUJQUMSQBUIN-YKEAIUOESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 catalytic domain (86 to 413 residues) (unknown origin) using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.69, ALogP 5.98, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): C[C@H](CCCOS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C.[Na+]
InChIKey: WKZOALSUSRGOPP-RUMGMUECSA-M
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells assessed as receptor transactivation at 100 nM to 50 uM incubated for 16 hrs by FXR response element driven HSP27-TK-luciferase reporter gene assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 442.66, ALogP 5.24, HBA 4, HBD 2, PSA 83.83, QED 0.43
Compound (SMILES): CC[C@@H]1[C@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCO)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: DQBAHTQWQZRMFH-CRPAWOMZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GP-BAR1 (unknown origin) in human HEK293 cells assessed as receptor transactivation at 100 nM to 50 uM incubated for 16 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 406.65, ALogP 5.02, HBA 3, HBD 3, PSA 60.69, QED 0.6
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCO)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: HYCMOIGNYNCMRH-APIYUPOTSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells assessed as receptor transactivation at 100 nM to 50 uM incubated for 16 hrs by FXR response element driven HSP27-TK-luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.62, ALogP 4.63, HBA 3, HBD 3, PSA 60.69, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3ccccc3c2)cc1
InChIKey: AZHXEWFJUZPZDG-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: In Vitro Kinase Assay: PDK-1 kinase activity This in vitro assay was performed using a PDK-1 kinase assay kit (Upstate, Lake Placid, N.Y.) according to the vendor's instructions. This cell-free assay is based on the ability of recombinant PDK-1, in the presence of DMSO vehicle or the test agent, to activate its downstream kinase serum- and glucocorticoid-regulated kinase (SGK.) which, in turn, phosphorylates the Akt/SGK-specific peptide substrate RPRAATF with [γ-32]-ATP. The [32P]-phosphorylated peptide substrate was then separated from the residual [γ-32P]-ATP using PS1 phosphocellulose paper and quantitated by a scintillation counter after three washes with 0.75% phosphoric acid.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 417.41, ALogP 4.36, HBA 4, HBD 1, PSA 77.98, QED 0.54
Compound (SMILES): COC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3OC)c(N)c2c1-c1ccc(OC)c(OC)c1
InChIKey: WXHVWZJBCLDMMU-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior to calcein AM addition measured after 30 mins by fluorescence analysis
Measurement: EC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 522.58, ALogP 4.91, HBA 10, HBD 1, PSA 119.2, QED 0.25
Compound (SMILES): CCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)cc1
InChIKey: TZAONRZVXURGHF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins prior to rhodamine-123 addition measured after 90 mins by fluorescence analysis
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 476.55, ALogP 5.28, HBA 8, HBD 1, PSA 100.74, QED 0.29
Compound (SMILES): CCOC(=O)c1c(C)nc2sc(C(=O)c3ccccc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: YVAONDGDDPOVIC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior to calcein AM addition measured after 30 mins by fluorescence analysis
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 506.58, ALogP 5.29, HBA 9, HBD 1, PSA 109.97, QED 0.25
Compound (SMILES): CCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: VPXXXBZUSDDOAU-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior to calcein AM addition measured after 30 mins by fluorescence analysis
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 536.61, ALogP 5.3, HBA 10, HBD 1, PSA 119.2, QED 0.22
Compound (SMILES): CCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3OC)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: HZMLHPUOXOGGFV-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior to calcein AM addition measured after 30 mins by fluorescence analysis
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 566.63, ALogP 5.3, HBA 11, HBD 1, PSA 128.43, QED 0.2
Compound (SMILES): CCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OCC)cc1
InChIKey: NWPZTCXVHLNSNX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins prior to rhodamine-123 addition measured after 90 mins by fluorescence analysis
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 490.58, ALogP 5.67, HBA 8, HBD 1, PSA 100.74, QED 0.25
Compound (SMILES): CCCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: KTJUBPNJCYQJKF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins prior to rhodamine-123 addition measured after 90 mins by fluorescence analysis
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 564.66, ALogP 6.08, HBA 10, HBD 1, PSA 119.2, QED 0.13
Compound (SMILES): COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)cc1
InChIKey: SOSSYGGWFZTDLJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins prior to rhodamine-123 addition measured after 90 mins by fluorescence analysis
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 506.58, ALogP 4.91, HBA 9, HBD 1, PSA 109.97, QED 0.19
Compound (SMILES): COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccccc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: WATFYAPVVCBCPT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior to calcein AM addition measured after 30 mins by fluorescence analysis
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 536.61, ALogP 4.91, HBA 10, HBD 1, PSA 119.2, QED 0.17
Compound (SMILES): COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: FZGHBCFGCSMRTK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior to calcein AM addition measured after 30 mins by fluorescence analysis
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 566.63, ALogP 4.92, HBA 11, HBD 1, PSA 128.43, QED 0.15
Compound (SMILES): COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3OC)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: UCPNLDLMFJGVCT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior to calcein AM addition measured after 30 mins by fluorescence analysis
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 596.66, ALogP 4.93, HBA 12, HBD 1, PSA 137.66, QED 0.14
Compound (SMILES): CCCOCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: AITMMBKSZSRCAB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins prior to rhodamine-123 addition measured after 90 mins by fluorescence analysis
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 594.69, ALogP 5.7, HBA 11, HBD 1, PSA 128.43, QED 0.12
Compound (SMILES): CCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: GFJIQTQRZYCZMQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins prior to rhodamine-123 addition measured after 90 mins by fluorescence analysis
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 688.76, ALogP 6.68, HBA 13, HBD 1, PSA 146.89, QED 0.1
Compound (SMILES): CCOC(=O)c1c(C)nc2oc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: HEIFSVSFDAUGGV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins prior to rhodamine-123 addition measured after 90 mins by fluorescence analysis
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 520.54, ALogP 4.83, HBA 10, HBD 1, PSA 132.34, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)NN(C#N)CC(=O)N1CCOCC1
InChIKey: FTQLFUOHNOGLNP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA chromogenic substrate fluorogenic substrate incubated for 30 mins
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 284.32, ALogP 0.07, HBA 6, HBD 1, PSA 94.9, QED 0.45
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN(C#N)NC(=O)OC(C)(C)C
InChIKey: LHJKRUYOLRIDGD-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA chromogenic substrate fluorogenic substrate incubated for 30 mins
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 318.38, ALogP 1.87, HBA 5, HBD 1, PSA 85.67, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)NN(C#N)CC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: JRHFOWQWUVMCHX-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA chromogenic substrate fluorogenic substrate incubated for 30 mins
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 394.48, ALogP 3.44, HBA 5, HBD 1, PSA 85.67, QED 0.44
Compound (SMILES): CN(C(=O)OC(C)(C)C)N(C#N)CC(=O)N1CCOCC1
InChIKey: BBNDBOWNUASXHH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA chromogenic substrate fluorogenic substrate incubated for 30 mins
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 298.34, ALogP 0.41, HBA 6, HBD 0, PSA 86.11, QED 0.43
Compound (SMILES): NCc1ccc(OCCCc2sc(-c3ccc4c(c3)/C(=N/Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cc1
InChIKey: JKMWZKPAXZBYEH-JWHWKPFMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 583.74, ALogP 6.74, HBA 9, HBD 3, PSA 122.72, QED 0.12
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3cccc(-n4ncc5cncnc54)c3)s1)CC2
InChIKey: NLTMWGNDANWOHE-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 674.77, ALogP 6.02, HBA 12, HBD 2, PSA 148.25, QED 0.19
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3cccc(-n4ncc5cncnc54)c3)s1)CC2
InChIKey: URCPGANLXHSKPY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 688.8, ALogP 6.41, HBA 12, HBD 2, PSA 148.25, QED 0.15
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2
InChIKey: AUSCDMYCFSINPV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 674.77, ALogP 6.02, HBA 12, HBD 2, PSA 148.25, QED 0.19
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2
InChIKey: LMOJCFKMCAPGGY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 688.8, ALogP 6.41, HBA 12, HBD 2, PSA 148.25, QED 0.15
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2
InChIKey: LDYWUDKMPUSGDJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay
Measurement: Ki = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 702.82, ALogP 6.8, HBA 12, HBD 2, PSA 148.25, QED 0.14
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(-n4cccn4)cc3)s1)CC2
InChIKey: LYRRMZZQPATMEV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 636.76, ALogP 6.46, HBA 10, HBD 2, PSA 122.47, QED 0.16
Compound (SMILES): CN(C)CCCNc1ncnc2c1cnn2-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1
InChIKey: GSBDKZDDNFVAFT-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 788.96, ALogP 6.77, HBA 14, HBD 3, PSA 163.52, QED 0.09
Compound (SMILES): CN1CCN(CCCNc2ncnc3c2cnn3-c2ccc(OCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)CC1
InChIKey: UYKNWWODISPUHU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 844.04, ALogP 6.46, HBA 15, HBD 3, PSA 166.76, QED 0.1
Compound (SMILES): CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1
InChIKey: UBVFEVVNFNKDNY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 651.81, ALogP 6.19, HBA 9, HBD 2, PSA 107.89, QED 0.14
Compound (SMILES): CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(Cl)c1
InChIKey: QGATUSVXNWAPRF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 686.26, ALogP 6.84, HBA 9, HBD 2, PSA 107.89, QED 0.12
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCOS(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: XWGMBFCMKKHXPR-LJIZCISZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 534.52, ALogP -2.79, HBA 14, HBD 2, PSA 229.99, QED 0.15
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCCOS(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: DPKJGSWXERJCHN-UUAJXVIYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 548.55, ALogP -2.4, HBA 14, HBD 2, PSA 229.99, QED 0.15
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCCCCCOS(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: DEFUXWAKEQEQKK-OBKDMQGPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 590.63, ALogP -1.23, HBA 14, HBD 2, PSA 229.99, QED 0.13
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)N2CCC(OS(N)(=O)=O)CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: VLIFEMCYJRKROE-FQBWVUSXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 574.58, ALogP -1.92, HBA 14, HBD 1, PSA 221.2, QED 0.23
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)N2CC[C@@H](OS(N)(=O)=O)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QLZAODVIWBKIRU-OBRKIGFESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 560.56, ALogP -2.31, HBA 14, HBD 1, PSA 221.2, QED 0.23
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(N)(=O)=O)CN1S(=O)(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: DVAWPZUUIDNGJH-JHSWVUKBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 618.59, ALogP -2.76, HBA 16, HBD 1, PSA 247.5, QED 0.19
Compound (SMILES): COC(=O)[C@H](CS(N)(=O)=O)NS(=O)(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: GRIACKIRNZYWNW-PNGDXFRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 576.56, ALogP -3.18, HBA 15, HBD 2, PSA 247.06, QED 0.18
Compound (SMILES): NS(=O)(=O)OCCCNS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VHHIWIMXWFWGMY-ZEBDFXRSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.4, ALogP -4.68, HBA 10, HBD 6, PSA 205.71, QED 0.22
Compound (SMILES): NS(=O)(=O)OCCCCCCNS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: YNSHHLCOQBAAJA-ZIQFBCGOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 422.48, ALogP -3.51, HBA 10, HBD 6, PSA 205.71, QED 0.18
Compound (SMILES): NS(=O)(=O)OC1CCN(S(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIKey: YWFAXYRITIKYCW-NZFPMDFQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.44, ALogP -4.2, HBA 10, HBD 5, PSA 196.92, QED 0.3
Compound (SMILES): NS(=O)(=O)O[C@@H]1CCN(S(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1
InChIKey: TWZVGIAZMOMKML-JQRWTQJCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 392.41, ALogP -4.59, HBA 10, HBD 5, PSA 196.92, QED 0.3
Compound (SMILES): Cc1ccc(C(CCC(=O)NO)P(=O)(O)O)cc1
InChIKey: SCBADMOVHOXNEN-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 273.23, ALogP 1.5, HBA 3, HBD 4, PSA 106.86, QED 0.37
Compound (SMILES): COc1ccc(C(CCC(=O)N(C)O)P(=O)(O)O)cc1
InChIKey: VLBYPFQOJHBTHH-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 303.25, ALogP 1.54, HBA 4, HBD 3, PSA 107.3, QED 0.42
Compound (SMILES): COc1ccc(C(CCC(=O)NO)P(=O)(O)O)cc1
InChIKey: AEDDLQQMYHWTLI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 289.22, ALogP 1.2, HBA 4, HBD 4, PSA 116.09, QED 0.36
Compound (SMILES): COc1ccc(C(CCC(=O)N(C)O)P(=O)(O)O)cc1OC
InChIKey: MTKVPWZBCNHJJD-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 333.28, ALogP 1.55, HBA 5, HBD 3, PSA 116.53, QED 0.39
Compound (SMILES): COc1ccc(C(CCC(=O)NO)P(=O)(O)O)cc1OC
InChIKey: KGPOFMWTMOJKJA-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 319.25, ALogP 1.21, HBA 5, HBD 4, PSA 125.32, QED 0.34
Compound (SMILES): COc1ccc(C(OCC(=O)N(C)O)P(=O)(O)O)cc1
InChIKey: LUULKKFHGAQKEF-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 305.22, ALogP 0.74, HBA 5, HBD 3, PSA 116.53, QED 0.4
Compound (SMILES): COc1ccc(C(OCC(=O)NO)P(=O)(O)O)cc1
InChIKey: NTZMBAXRHPMPKL-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 291.2, ALogP 0.39, HBA 5, HBD 4, PSA 125.32, QED 0.34
Compound (SMILES): CN(O)C(=O)CCCC(c1ccccc1)P(=O)(O)O
InChIKey: BJAJYJPPRQEDDK-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 287.25, ALogP 1.92, HBA 3, HBD 3, PSA 98.07, QED 0.42
Compound (SMILES): CN(O)C(=O)CCC(NC(=O)c1ccccc1)P(=O)(O)O
InChIKey: DIHZMVOBBRRTTG-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 316.25, ALogP 0.55, HBA 4, HBD 4, PSA 127.17, QED 0.34
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIKey: VZRIHFZJVIOJBE-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at C5a receptor in human PMNs assessed as inhibition of C5a-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.23
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2nn[nH]n2)nc1
InChIKey: JLSAZHWPLHCLPU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 330.35, ALogP 2.28, HBA 6, HBD 2, PSA 96.45, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCS(=O)(=O)c2ccccc2)nc1
InChIKey: WFDWXHQADQKZFY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.47, ALogP 4, HBA 5, HBD 1, PSA 76.13, QED 0.63
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SC[N+](=O)[O-])nc1
InChIKey: HKMNTRDLYIHMSD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.31, ALogP 2.8, HBA 5, HBD 1, PSA 85.13, QED 0.4
Compound (SMILES): CCOP(=O)(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)OCC
InChIKey: XMNHEEWHKYYPOZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.4, ALogP 4.79, HBA 6, HBD 1, PSA 77.52, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCCCO2)nc1
InChIKey: UEVBEJRNDQZMQD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.43, ALogP 4.13, HBA 4, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): Cc1nc(-c2ccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cc2)cs1
InChIKey: DHQPDQVRONZHKT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.55, ALogP 6.2, HBA 5, HBD 1, PSA 54.88, QED 0.37
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccncc2)nc1
InChIKey: CRVIVZVAHIIXAL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.4, ALogP 4.16, HBA 4, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCN(C(=O)OCc3ccccc3)CC2)nc1
InChIKey: OBLCANHZPVRDIN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.58, ALogP 5.61, HBA 5, HBD 1, PSA 71.53, QED 0.45