lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: ONQYZCIVDNVJRE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 411.38, ALogP 2.76, HBA 7, HBD 2, PSA 88.61, QED 0.78
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1C#N
InChIKey: LYEWAGXEEPXHOF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 368.4, ALogP 1.61, HBA 8, HBD 2, PSA 112.4, QED 0.82
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4ccccc4)nn3c2)cc(C)c1C
InChIKey: MOXBIRDHNDMBQV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.42, ALogP 5.07, HBA 4, HBD 1, PSA 42.22, QED 0.57
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)ncc1Cl
InChIKey: AMQCBROKDRYSQO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 347.81, ALogP 2.39, HBA 6, HBD 2, PSA 79.38, QED 0.88
Compound (SMILES): CN1c2ccccc2CN2CCc3c([nH]c4ccccc34)C21
InChIKey: NRPJNCRKRUUPEY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.38, ALogP 3.67, HBA 2, HBD 1, PSA 22.27, QED 0.68
Compound (SMILES): COc1cccc2c1C(=O)N1CCc3c([nH]c4ccccc34)C1N2C
InChIKey: AVLFPUHBJIXSIY-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of human PDE6C (2-854 residues) expressed in Sf9 cells incubated for 15 mins using [3H]-cGMP as substrate by liquid scintillation counting method
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.39, ALogP 3.32, HBA 3, HBD 1, PSA 48.57, QED 0.74
Compound (SMILES): CN1c2ccc(O)cc2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIKey: HJMRPVURQRIKJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.36, ALogP 3.02, HBA 3, HBD 2, PSA 59.57, QED 0.67
Compound (SMILES): C=C1c2ccc(-c3ccc(C(=O)O)cc3)cc2C(=O)N(C)c2ccc(CC)cc21
InChIKey: JVGCIYMMOVAJFX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 383.45, ALogP 5.27, HBA 2, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): C=C1c2ccc(-c3cccc(CC(=O)O)c3)cc2C(=O)N(C)c2ccc(CC)cc21
InChIKey: XUCFBCPZTLKOBX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 397.47, ALogP 5.19, HBA 2, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): C=C1c2ccc(-c3ccc(CC(=O)O)cc3)cc2C(=O)N(C)c2ccc(CC)cc21
InChIKey: CHDXIUFTJYWUOY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 397.47, ALogP 5.19, HBA 2, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N2.O=C(O)C(F)(F)F
InChIKey: ITNOYRFWEHJMOH-YRLJJAFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of electrically-induced smooth muscle contraction after 3 mins
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 569.66, ALogP 0.82, HBA 6, HBD 5, PSA 153.86, QED 0.28
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2.O=C(O)C(F)(F)F
InChIKey: ITNOYRFWEHJMOH-IEYMSYQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of electrically-induced smooth muscle contraction after 3 mins
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 569.66, ALogP 0.82, HBA 6, HBD 5, PSA 153.86, QED 0.28
Compound (SMILES): Br.N[C@H]1C[C@@H](C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)O)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: OFMRRGXTRGRVSO-YRLJJAFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor transfected in human HN9.10 cells after 3 hrs by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 587.68, ALogP 0.73, HBA 7, HBD 6, PSA 188.08, QED 0.18
Compound (SMILES): Br.NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: SVFJEQPYYYYTQB-ZYJRZPESSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor transfected in human HN9.10 cells after 3 hrs by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 586.69, ALogP 0.13, HBA 7, HBD 6, PSA 193.87, QED 0.17
Compound (SMILES): CCCCCCNC(=O)c1nc(-c2cccc3ccccc23)sc1Cc1ccc(OP(=O)(O)O)cc1
InChIKey: GYHPLHGIZHRRNL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: EMSA Based Assay: A screening process evaluated in vitro disruption of STAT3(dimer)-DNA formation through a previously published EMSA based assays, giving a valuable insight into the inhibitor's mode of action against the STAT3 homo-dimer.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 524.58, ALogP 6.34, HBA 5, HBD 3, PSA 108.75, QED 0.16
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc([N+](=O)[O-])cc21
InChIKey: CWBGTRWGHOYBSM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 280.28, ALogP 3.25, HBA 3, HBD 0, PSA 63.45, QED 0.59
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(N)cc21
InChIKey: GLKYAQGIJQCRPH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 250.3, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.73
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(O)cc21
InChIKey: VGQGXKVPVNOLEN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 251.28, ALogP 3.04, HBA 2, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(CO)cc21
InChIKey: OXRCUCWHMWYTJK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.31, ALogP 2.83, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(C(=O)O)cc21
InChIKey: WFEXZKAPAGWJSP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.3, ALogP 3.04, HBA 2, HBD 1, PSA 57.61, QED 0.87
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(C(C)=O)cc21
InChIKey: XLPHZTCBPKMHIB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 277.32, ALogP 3.54, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): Cn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: VLQGBUMFAWREQH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.27, ALogP 4, HBA 3, HBD 1, PSA 42.23, QED 0.52
Compound (SMILES): CN1C(=O)c2ccccc2Oc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: ZBGOKZJTMPLHNL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational agonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as luciferase activity after 16 hrs by reporter gene assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 391.27, ALogP 4.38, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): CN1C(=O)c2ccccc2CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: PCNFJMCIOJDDMB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational agonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as luciferase activity after 16 hrs by reporter gene assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 403.32, ALogP 4.37, HBA 2, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: KHGLCRLWTRDGEJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational agonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as luciferase activity after 16 hrs by reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 401.31, ALogP 4.65, HBA 2, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccccc21
InChIKey: CZQFCTUZSYAAGX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.29, ALogP 3.34, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(C)cc21
InChIKey: XAUVXJYDZFIUQS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 3.65, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(CC)cc21
InChIKey: BGVIGGHVNBLYIS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.34, ALogP 3.9, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(CCCCCC)cc21
InChIKey: IAVVWWBAVCVMLO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.45, ALogP 5.46, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(CCCCCCCCCCCC)cc21
InChIKey: CVBOKWXYUANEIV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.61, ALogP 7.8, HBA 1, HBD 0, PSA 20.31, QED 0.35
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(C(C)C)cc21
InChIKey: RUOLLTVTQPJIRV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 277.37, ALogP 4.46, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(C(C)(C)C)cc21
InChIKey: NNOHGGBPJHNYNA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 291.39, ALogP 4.64, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): C=C1c2ccc(-c3cccc(C(=O)O)c3)cc2C(=O)N(C)c2ccc(CC)cc21
InChIKey: QQYRQGGQEDJICW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.45, ALogP 5.27, HBA 2, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIKey: KSCBFWORETXFLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by ATP bioluminescence assay
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.58, ALogP 6.01, HBA 5, HBD 0, PSA 41.49, QED 0.37
Compound (SMILES): Cc1c(-c2ccccn2)nc2cccc(F)c2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIKey: DGFXYIJFVKAPMK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human B cells assessed as inhibition of anti-IgM/CD40L-induced proliferation after 72 hrs by [3H]thymidine incorporation assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 468.58, ALogP 6.01, HBA 5, HBD 0, PSA 41.49, QED 0.37
Compound (SMILES): Cc1c(-c2cccnc2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIKey: IGGNGGDYLDZKTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 468.58, ALogP 6.01, HBA 5, HBD 0, PSA 41.49, QED 0.37
Compound (SMILES): Cc1nc2ccccc2c(N2CC3(CCOCC3)c3ccc(N4CCOCC4)cc32)c1C
InChIKey: RGAVJFDTYUBJAZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 429.56, ALogP 4.89, HBA 5, HBD 0, PSA 37.83, QED 0.58
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccccc2c1N1CC2(CCOCC2)c2ccc(N3CCOCC3)cc21
InChIKey: OUANTMXZBCCPJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 491.64, ALogP 6.25, HBA 5, HBD 0, PSA 37.83, QED 0.34
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ccc(N3CCOCC3)cc21
InChIKey: BREVOGJQDCKZGE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human B cells assessed as inhibition of anti-IgM/CD40L-induced proliferation after 72 hrs by [3H]thymidine incorporation assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 510.61, ALogP 5.78, HBA 6, HBD 0, PSA 50.72, QED 0.35
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CS(=O)(=O)C2)c2ccc(N3CCOCC3)cc21
InChIKey: DYLIFUUUVWZNRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by ATP bioluminescence assay
Measurement: Ki = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 530.63, ALogP 4.4, HBA 7, HBD 0, PSA 75.63, QED 0.39
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(CO)(CO)c2ccc(N3CCOCC3)cc21
InChIKey: GHDPSZSZAZSGTG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by ATP bioluminescence assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 500.57, ALogP 3.96, HBA 7, HBD 2, PSA 81.95, QED 0.43
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(-c3ccncc3)cc21
InChIKey: QZMZREOJMMPRPH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.56, ALogP 7.24, HBA 4, HBD 0, PSA 41.91, QED 0.28
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(-c3ccnc(N)n3)cc21
InChIKey: KGXLVFJRLHEYIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 476.56, ALogP 6.21, HBA 6, HBD 1, PSA 80.82, QED 0.33
Compound (SMILES): Cc1cc(-c2ccc3c(c2)N(c2c(C)c(-c4ccccn4)nc4cc(F)ccc24)CC3(C)C)nc(N)n1
InChIKey: QYVBQWFPPJZFHA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by ATP bioluminescence assay
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 490.59, ALogP 6.52, HBA 6, HBD 1, PSA 80.82, QED 0.31
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIKey: SDIGQYAPYHZBDJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 469.56, ALogP 5.41, HBA 6, HBD 0, PSA 54.38, QED 0.4
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(-c3ccnc(N)n3)cc21
InChIKey: IHXYNQCIZAQJGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by ATP bioluminescence assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 477.55, ALogP 5.61, HBA 7, HBD 1, PSA 93.71, QED 0.36
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21
InChIKey: JZYCUVQYCHLFBL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by ATP bioluminescence assay
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 511.6, ALogP 5.18, HBA 7, HBD 0, PSA 63.61, QED 0.38
Compound (SMILES): Cc1nc2ccccc2c(N2CC(C)(C)c3ccc(N4CCOCC4)cc32)c1C
InChIKey: DUESCAIUUFXQAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by ATP bioluminescence assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 387.53, ALogP 5.12, HBA 4, HBD 0, PSA 28.6, QED 0.61
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(N2CC(C)(C)c3ccc(N4CCOCC4)cc32)c1C
InChIKey: ZZMRFZSHBPPAOP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.97, ALogP 5.77, HBA 4, HBD 0, PSA 28.6, QED 0.52
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIKey: ACWBFWBJDDHSBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human B cells assessed as inhibition of anti-IgM/CD40L-induced proliferation after 72 hrs by [3H]thymidine incorporation assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 449.6, ALogP 6.48, HBA 4, HBD 0, PSA 28.6, QED 0.36
Compound (SMILES): Cc1c(-c2ccccc2F)nc2ccccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIKey: RJSOFWOUKFPVLW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 467.59, ALogP 6.62, HBA 4, HBD 0, PSA 28.6, QED 0.34
Compound (SMILES): CN(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1
InChIKey: SUPBDTZKRDSWGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta in Ri-1 cells assessed as inhibition AKt phosphorylation incubated for 30 mins by sandwich immunoassay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 533.68, ALogP 2.59, HBA 11, HBD 1, PSA 100.6, QED 0.4
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCN(C(C)(C)C(N)=O)CC3)n(C)c2n1
InChIKey: HHEZTSWNWDNXKB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 546.68, ALogP 1.48, HBA 11, HBD 1, PSA 123.46, QED 0.37
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)[nH]c2n1
InChIKey: WEZQILVZKONHBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 504.64, ALogP 3.07, HBA 9, HBD 2, PSA 108.22, QED 0.41
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1
InChIKey: BHXSZKLTWORWNB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta in Ri-1 cells assessed as inhibition AKt phosphorylation incubated for 30 mins by sandwich immunoassay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 518.67, ALogP 3.08, HBA 10, HBD 1, PSA 97.36, QED 0.42
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCC(C(C)(C)O)CC3)nc2n1
InChIKey: XVGNNJYNGSLHSX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta in Ri-1 cells assessed as inhibition AKt phosphorylation incubated for 30 mins by sandwich immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 521.69, ALogP 3.81, HBA 10, HBD 1, PSA 92.43, QED 0.41
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)sc2n1
InChIKey: OUURPGAFNJVIFM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 521.69, ALogP 3.81, HBA 10, HBD 1, PSA 92.43, QED 0.41
Compound (SMILES): COC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1
InChIKey: CESJTIZZYAOPKQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 548.69, ALogP 3.23, HBA 11, HBD 1, PSA 106.59, QED 0.37
Compound (SMILES): Cn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-n3c(C4CC4)nc4ccccc43)nc21
InChIKey: KPIFHLRJYDTTRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 530.68, ALogP 3.4, HBA 10, HBD 1, PSA 97.36, QED 0.41
Compound (SMILES): CC(O)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1
InChIKey: XHOFLVLOLDJGSO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 534.67, ALogP 2.58, HBA 11, HBD 2, PSA 117.59, QED 0.38
Compound (SMILES): CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1
InChIKey: PLYQHZOHGCYECW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.69, ALogP 3.65, HBA 10, HBD 1, PSA 97.36, QED 0.4
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ZKSDUCXACMZPEQ-QZTJIDSGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 372.44, ALogP 1.92, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1
InChIKey: QONCHQJAALKJOG-RTBURBONSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 2.09, HBA 4, HBD 1, PSA 76.44, QED 0.83
Compound (SMILES): COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1
InChIKey: SPWKCUOJASZCNG-RTBURBONSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 384.48, ALogP 1.79, HBA 5, HBD 1, PSA 85.67, QED 0.78
Compound (SMILES): COc1cccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)c1
InChIKey: CUYXSYPJAAXOLP-RTBURBONSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.48, ALogP 1.79, HBA 5, HBD 1, PSA 85.67, QED 0.78
Compound (SMILES): COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1OC
InChIKey: BPVVNBZGAODJNC-QZTJIDSGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 414.51, ALogP 1.8, HBA 6, HBD 1, PSA 94.9, QED 0.71
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(C#N)cc2)CC1
InChIKey: JVNRROFQJZEMSB-RTBURBONSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 1.65, HBA 5, HBD 1, PSA 100.23, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1
InChIKey: VNQPOUUFPRFJLK-RTBURBONSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 432.55, ALogP 1.18, HBA 6, HBD 1, PSA 110.58, QED 0.7
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3ccccc3)CC2)CC1
InChIKey: COZCJUWJQAPZFH-RTBURBONSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 380.49, ALogP 2.31, HBA 4, HBD 1, PSA 76.44, QED 0.87
Compound (SMILES): COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1
InChIKey: UHYCUITVTUDBPM-WOJBJXKFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 410.52, ALogP 2.32, HBA 5, HBD 1, PSA 85.67, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1OC
InChIKey: JZBYJYKJCCEKMS-RTBURBONSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 440.54, ALogP 2.33, HBA 6, HBD 1, PSA 94.9, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1
InChIKey: CZGQDPKKKZRZQK-WOJBJXKFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 458.58, ALogP 1.72, HBA 6, HBD 1, PSA 110.58, QED 0.72
Compound (SMILES): C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIKey: IGWMYMDMZAKLGO-DUXKGJEZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 472.61, ALogP 2.11, HBA 6, HBD 1, PSA 110.58, QED 0.7
Compound (SMILES): C[C@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIKey: IGWMYMDMZAKLGO-IOMROCGXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 472.61, ALogP 2.11, HBA 6, HBD 1, PSA 110.58, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)C[C@H](C)N1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIKey: CUJKXZFQTNTDPN-GMQQQROESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.64, ALogP 2.49, HBA 6, HBD 1, PSA 110.58, QED 0.68
Compound (SMILES): CC1CN(c2ccc(S(C)(=O)=O)cc2)C(C)CN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIKey: YZEYEUVSWOLEPP-ODMAOCJESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.64, ALogP 2.49, HBA 6, HBD 1, PSA 110.58, QED 0.68
Compound (SMILES): Cc1nn(C)c2ccc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)cc12
InChIKey: KFZXSMATDSSFDD-DUXKGJEZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 462.6, ALogP 2.9, HBA 6, HBD 1, PSA 94.26, QED 0.75
Compound (SMILES): Cc1nn(C)c2cc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)ccc12
InChIKey: DKJNJGMFODPLQX-ZPMCFJSWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 462.6, ALogP 2.9, HBA 6, HBD 1, PSA 94.26, QED 0.75
Compound (SMILES): Cc1noc2cc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)ccc12
InChIKey: MVLVSSYWLGSAFE-MAODMQOUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 449.56, ALogP 3.15, HBA 6, HBD 1, PSA 102.47, QED 0.77
Compound (SMILES): Cc1nnc(C)c2cc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)ccc12
InChIKey: SQBHNGLRWQXEGU-NLSFWIRASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 474.61, ALogP 3.26, HBA 6, HBD 1, PSA 102.22, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)[C@H](C)C2)nc1OC
InChIKey: RZRSGESNYRZLJD-KZNAEPCWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 455.56, ALogP 2.11, HBA 7, HBD 1, PSA 107.79, QED 0.7
Compound (SMILES): COc1cc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)[C@H](C)C2)ccc1C1CC1
InChIKey: XJSVWCQEXZGLLO-SXSPYAJSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 464.61, ALogP 3.59, HBA 5, HBD 1, PSA 85.67, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc3c(c2)OCO3)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIKey: WWNQYNHRFUFYFD-BHIYHBOVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 438.53, ALogP 2.43, HBA 6, HBD 1, PSA 94.9, QED 0.78
Compound (SMILES): COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)[C@H](C)C2)cc1OC
InChIKey: ZUHYPWOELKBVCM-MISYRCLQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 454.57, ALogP 2.72, HBA 6, HBD 1, PSA 94.9, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccccc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NCC#N
InChIKey: XCKRDANFKQJNSM-BHIYHBOVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 368.48, ALogP 2.17, HBA 4, HBD 1, PSA 76.44, QED 0.83
Compound (SMILES): C[C@@H]1CN(c2ccccc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIKey: OQJQSVZAPSMNLA-MISYRCLQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 394.52, ALogP 2.7, HBA 4, HBD 1, PSA 76.44, QED 0.85
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)SC1=S
InChIKey: JCOCDHYTHMMUHD-ZROIWOOFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of recombinant STAT3 assessed as inhibition of STAT3-phosphododecapeptide interaction by SPR analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 359.43, ALogP 3.87, HBA 5, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)OCC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: BKDNKNWZOBYQME-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 dimerization in v-Src transformed mouse NIH/3T3 cells overexpressing human EGFR assessed as suppression of STAT3-DNA interaction in nucleus after 30 mins by EMSA
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 537.63, ALogP 5.39, HBA 6, HBD 2, PSA 121.21, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCN(c4ccc(C#N)cc4)CC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: JEAOHUCEWQKGOA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 dimerization in v-Src transformed mouse NIH/3T3 cells overexpressing human EGFR assessed as suppression of STAT3-DNA interaction in nucleus after 30 mins by EMSA
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 652.77, ALogP 5.51, HBA 7, HBD 2, PSA 142.25, QED 0.23
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)c1nc(-c2ccccc2)oc1Cc1ccc(OP(=O)(O)O)cc1
InChIKey: MFIJMJQCUUNJCN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: EMSA Based Assay: A screening process evaluated in vitro disruption of STAT3(dimer)-DNA formation through a previously published EMSA based assays, giving a valuable insight into the inhibitor's mode of action against the STAT3 homo-dimer.
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 532.53, ALogP 6.7, HBA 5, HBD 3, PSA 121.89, QED 0.22
Compound (SMILES): CCCCCCNC(=O)c1nc(-c2cccc3ccccc23)oc1Cc1ccc(OP(=O)(O)O)cc1
InChIKey: NUEVMWXZKGBDPT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: EMSA Based Assay: A screening process evaluated in vitro disruption of STAT3(dimer)-DNA formation through a previously published EMSA based assays, giving a valuable insight into the inhibitor's mode of action against the STAT3 homo-dimer.
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 508.51, ALogP 5.87, HBA 5, HBD 3, PSA 121.89, QED 0.17
Compound (SMILES): O=C(O)C1CCCN(S(=O)(=O)c2ccc(-c3ccccc3Cl)cc2)C1
InChIKey: LWZYGSMEBIYHQE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 379.87, ALogP 3.49, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): O=C(O)C1CCCN(S(=O)(=O)c2cccc(-c3ccccc3Cl)c2)C1
InChIKey: SBFWCFHPBVYIJM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.87, ALogP 3.49, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): O=C(O)C1CCCN(S(=O)(=O)c2ccc3cc4ccccc4cc3c2)C1
InChIKey: NVUYTSUMYCCEEU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.44, ALogP 3.48, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): O=C(O)C1CCCN(S(=O)(=O)c2ccc(-c3cccc(-c4ccccc4)c3)cc2)C1
InChIKey: KETPPLLAPQURIV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 421.52, ALogP 4.51, HBA 3, HBD 1, PSA 74.68, QED 0.66
Compound (SMILES): O=C(O)C(=O)Nc1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: WXTOAQMIJQFVOQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.39, ALogP 1.46, HBA 4, HBD 2, PSA 103.78, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc(-c2nn[nH]n2)c1)N1CCc2ccccc2C1
InChIKey: OAHSGVQFSYIBJH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 341.4, ALogP 1.61, HBA 5, HBD 1, PSA 91.84, QED 0.78
Compound (SMILES): NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: HCXLUVGWFSBYGH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 1.53, HBA 3, HBD 1, PSA 80.47, QED 0.93
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCOCC1
InChIKey: SAEDSVXDOJRWQN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.47, ALogP 1.91, HBA 4, HBD 0, PSA 66.92, QED 0.81
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCSCC1
InChIKey: AYBGIGGYSMCTKR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.54, ALogP 2.62, HBA 4, HBD 0, PSA 57.69, QED 0.79