lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCCC5CC5)ncc34)cc2)CC1
InChIKey: LBEJYFVJIPQSNX-SOAUALDESA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 488.68, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.49
Compound (SMILES): CCCCN(C)c1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: WIVPSHFRGVZOQV-SOAUALDESA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition Assay: Inhibition constants of MerTK, Flt3, Tyro3 and Axl kinase activity by an active compound as described herein is determined at the Km for ATP using a microfluidic capillary electrophoresis (MCE) assay in which phosphorylated and unphosphorylated substrate peptides were separated and analyzed using a LabChip EZ Reader.Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μl, of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 mM incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 11108 nM (pChEMBL 4.949999809265137)
Descriptors: MW 490.7, ALogP 4.56, HBA 7, HBD 1, PSA 60.66, QED 0.5
Compound (SMILES): COc1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C
InChIKey: JSYYDYRFKWHSMH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT D835Y mutant using 10 uM ATP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 386.46, ALogP 3.38, HBA 8, HBD 1, PSA 84.42, QED 0.69
Compound (SMILES): COC(=O)Cc1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C
InChIKey: VRNPMAOCAAMMQG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT D835Y mutant using 10 uM ATP
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 428.5, ALogP 3.09, HBA 9, HBD 1, PSA 101.49, QED 0.49
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(CO)c(C)c23)C1=O
InChIKey: VLMDCAYEZKYPJM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT D835Y mutant using 10 uM ATP
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 386.46, ALogP 2.86, HBA 8, HBD 2, PSA 95.42, QED 0.67
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(C(N)=O)c(C)c23)C1=O
InChIKey: GCAJSUGVGYEWPI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT D835Y mutant using 10 uM ATP
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 399.46, ALogP 2.47, HBA 8, HBD 2, PSA 118.28, QED 0.65
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc([N+](=O)[O-])cc4)c(C)c23)C1=O
InChIKey: MHQJUGVMKPVCDZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT D835Y mutant using 10 uM ATP
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.53, ALogP 4.95, HBA 9, HBD 1, PSA 118.33, QED 0.25
Compound (SMILES): COc1ccc(/C=N/N2CCOCC2)cc1OC1CCCC1
InChIKey: GHGFTLOVVTXFHN-QGOAFFKASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B2 (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 304.39, ALogP 2.68, HBA 5, HBD 0, PSA 43.29, QED 0.78
Compound (SMILES): COc1ccc(/C=N/OCC(O)CNN2CC(C)OC(C)C2)cc1OC1CCCC1
InChIKey: SNNRYCYAVMGNPZ-BHGWPJFGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B2 (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 421.54, ALogP 2.34, HBA 8, HBD 2, PSA 84.78, QED 0.44
Compound (SMILES): CCN(CC)CCCNc1nc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)nc2ccsc12
InChIKey: KVQXSRPPMDSZLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.08, ALogP 6.8, HBA 6, HBD 3, PSA 82.18, QED 0.21
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4ccccc4)n3n2)c1
InChIKey: CXXFFIHMLWJXEX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 364.43, ALogP 3.96, HBA 7, HBD 0, PSA 61.54, QED 0.53
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4ccccn4)n3n2)c1
InChIKey: LNYHSAYUBONNKM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.42, ALogP 3.35, HBA 8, HBD 0, PSA 74.43, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4cccnc4)n3n2)c1
InChIKey: FTRLBZPMRZYJES-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 365.42, ALogP 3.35, HBA 8, HBD 0, PSA 74.43, QED 0.54
Compound (SMILES): COc1cncc(-c2nnc3ccc(Sc4cc(OC)ccc4OC)nn23)c1
InChIKey: ACILOMYAPHBUOV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 395.44, ALogP 3.36, HBA 9, HBD 0, PSA 83.66, QED 0.49
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4ccon4)n3n2)c1
InChIKey: GANROOZHEAMCAB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 355.38, ALogP 2.95, HBA 9, HBD 0, PSA 87.57, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4ccsn4)n3n2)c1
InChIKey: DRAQCIFUQZUNID-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 371.45, ALogP 3.42, HBA 9, HBD 0, PSA 74.43, QED 0.53
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4cncs4)n3n2)c1
InChIKey: ABIZBRXTCBQITR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 371.45, ALogP 3.42, HBA 9, HBD 0, PSA 74.43, QED 0.53
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4ccn(C)n4)n3n2)c1
InChIKey: KKRQBSOWBUDWFB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 368.42, ALogP 2.69, HBA 9, HBD 0, PSA 79.36, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4cnn(C)c4)n3n2)c1
InChIKey: RAHGVIZTQAHVRX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 368.42, ALogP 2.69, HBA 9, HBD 0, PSA 79.36, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4cn(C)nc4C)n3n2)c1
InChIKey: QLCNPAADINOYLN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 382.45, ALogP 3, HBA 9, HBD 0, PSA 79.36, QED 0.52
Compound (SMILES): COc1ccc(C#N)cc1Sc1ccc2nnc(-c3cnn(C)c3)n2n1
InChIKey: DAZZIOGSINHESK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 363.41, ALogP 2.56, HBA 9, HBD 0, PSA 93.92, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1Sc1ccc2nnc(-c3cnn(C)c3)n2n1
InChIKey: SCQLLXPAJSBFIA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 372.84, ALogP 3.34, HBA 8, HBD 0, PSA 70.13, QED 0.55
Compound (SMILES): Cn1cc(-c2nnc3ccc(Sc4cc(Cl)ccc4Cl)nn23)cn1
InChIKey: CHZHXTTVVIBLII-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 377.26, ALogP 3.98, HBA 7, HBD 0, PSA 60.9, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Oc2ccc3nnc(-c4ccccc4)n3n2)c1
InChIKey: SKAPKZFIERRURY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 348.36, ALogP 3.6, HBA 7, HBD 0, PSA 70.77, QED 0.55
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3ncc(-c4cnn(C)c4)n3n2)c1
InChIKey: JCYIJNNJXPQREM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.43, ALogP 3.3, HBA 8, HBD 0, PSA 66.47, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Sc2ccn3ncc(-c4cnn(C)c4)c3n2)c1
InChIKey: DBFXDNNNPXFRPX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 367.43, ALogP 3.3, HBA 8, HBD 0, PSA 66.47, QED 0.5
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnn(-c4cnn(C)c4)c3n2)c1
InChIKey: WJLXVWHIKZULBT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 368.42, ALogP 2.72, HBA 9, HBD 0, PSA 79.88, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3ncn(-c4cnn(C)c4)c3n2)c1
InChIKey: XPZRGTXEGYPYKG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 367.43, ALogP 3.32, HBA 8, HBD 0, PSA 66.99, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nc(C)c(-c4cnn(C)c4)n3n2)c1
InChIKey: BKKOZLDYSVFAJU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 381.46, ALogP 3.61, HBA 8, HBD 0, PSA 66.47, QED 0.53
Compound (SMILES): COc1ccc(OC)c(Sc2ccn3nc(C)c(-c4cnn(C)c4)c3n2)c1
InChIKey: KERYTLFANGWICP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 381.46, ALogP 3.61, HBA 8, HBD 0, PSA 66.47, QED 0.49
Compound (SMILES): CCCCCc1ccc(-c2ccoc2C(=O)NNC(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIKey: XOVVMEVNXYGYEG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Inhibition of glucagon-induced glucagon receptor-mediated cAMP production in rat hepatocytes after 15 mins by cAMP dynamic2 assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 437.45, ALogP 4.37, HBA 6, HBD 3, PSA 134.71, QED 0.27
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@H](NC(=O)CCC2CCCC2)CC1.Cl
InChIKey: POYPDTXDBVYRTA-PGAIPDLDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from human mu opioid receptor receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 342.53, ALogP 4.47, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CN(C)C1(c2ccccc2)CCC(NCc2c[nH]c3ccccc23)CC1
InChIKey: SIMLFUJOTUODCL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from human mu opioid receptor receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 347.51, ALogP 4.66, HBA 2, HBD 2, PSA 31.06, QED 0.7
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@H](NCCc2c[nH]c3ccccc23)CC1.Cl.Cl
InChIKey: ZDSRRNGYNZJQML-ICUYOSJYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO-K1 cells assessed as stimulation of [35S]-GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.53, ALogP 4.7, HBA 2, HBD 2, PSA 31.06, QED 0.67
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@H](NCCc2c[nH]c3ccc(F)cc23)CC1.Cl.Cl
InChIKey: ZWAUCSZYTUGMNU-ICUYOSJYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from human mu opioid receptor receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 379.52, ALogP 4.84, HBA 2, HBD 2, PSA 31.06, QED 0.64
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3ccccc3[nH]c12.Cl
InChIKey: YXTDUJJMGWZGOC-FBGQUBCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 360.5, ALogP 4.97, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@H](OCCc2c[nH]c3ccccc23)CC1
InChIKey: ODGVWVZPVJLUQP-SAIGFBBZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells at 1 uM after 90 mins
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 362.52, ALogP 5.13, HBA 2, HBD 1, PSA 28.26, QED 0.66
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3ccccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: PQLALBYMYNNIFR-FBGQUBCLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO-K1 cells assessed as stimulation of [35S]-GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 360.5, ALogP 4.97, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)NCCc1c3ccccc3[nH]c12.Cl
InChIKey: RUYCAYIZLOVUHR-FBGQUBCLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human recombinant NOP receptor expressed in CHO-K1 cells assessed as stimulation of [35S]GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 359.52, ALogP 4.54, HBA 2, HBD 2, PSA 31.06, QED 0.7
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@]2(CC1)c1[nH]c3ccccc3c1CCN2C.Cl
InChIKey: YKPCHVGAPAKQAY-UAYJJFOUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 373.54, ALogP 4.88, HBA 2, HBD 1, PSA 22.27, QED 0.69
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)SCCc1c3ccccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: VAWYGWACYGBCJF-FBGQUBCLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 376.57, ALogP 5.68, HBA 2, HBD 1, PSA 19.03, QED 0.62
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@]2(CCCc3c4ccccc4[nH]c32)CC1
InChIKey: ILTZVTAZTZJNJS-PLQXJYEYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 358.53, ALogP 5.77, HBA 1, HBD 1, PSA 19.03, QED 0.62
Compound (SMILES): CN[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3ccccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: YFDLAZLJSMCJJR-HFSDZXIBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 346.47, ALogP 4.62, HBA 2, HBD 2, PSA 37.05, QED 0.71
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)Nc3ccc(O)c(Cl)c3)c3cccc1c23
InChIKey: FQWAQUPLBBOCSP-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin) assessed as IkappaB-alpha phosphorylation in Hela cells after 15 mins by ELISA
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 374.81, ALogP 3.57, HBA 4, HBD 3, PSA 95.5, QED 0.61
Compound (SMILES): O=C1Sc2c(S(=O)(=O)Nc3ccc(O)cc3)cc(S(=O)(=O)Nc3ccc(O)cc3)c3cccc1c23
InChIKey: CLBCQYRZNKJNMZ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin) assessed as IkappaB-alpha phosphorylation in Hela cells after 15 mins by ELISA
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 528.59, ALogP 4.1, HBA 8, HBD 4, PSA 149.87, QED 0.27
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@@H]2N3[C@H]1O[C@@](C)(c1cccc(O)c1)[C@@H]3O[C@@]2(C)c1cccc(O)c1
InChIKey: OBYGGEKTKXMQNA-QCOJBMJGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@@H]2N3[C@H]1O[C@](C)(c1cccc(O)c1)[C@@H]3O[C@@]2(C)c1cccc(O)c1
InChIKey: OBYGGEKTKXMQNA-DXSZVSTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@@H]2N3[C@H]1O[C@](C)(c1cccc(O)c1)[C@@H]3O[C@]2(C)c1cccc(O)c1
InChIKey: OBYGGEKTKXMQNA-DYIJDPQUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)c1cccc(O)c1
InChIKey: JSZCJTFFFLFQBJ-HVTWWXFQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@@H]2N3[C@H](CO[C@H]31)O[C@]2(C)c1cccc(O)c1
InChIKey: JSZCJTFFFLFQBJ-VYJAJWGXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1cccc(O)c1
InChIKey: JSZCJTFFFLFQBJ-FSGKZVOOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 97.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): CC1(c2cccc(O)c2)OC2COC3N2C1OC3(C)c1cccc(O)c1
InChIKey: JSZCJTFFFLFQBJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@]1(c2cccc(O)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1cccc(O)c1
InChIKey: JSZCJTFFFLFQBJ-WKWVNEEDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@H]2CO[C@H]3CO[C@@H]1N32
InChIKey: ZRNYREMETRWDBS-CYDGBPFRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.27, ALogP 0.98, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): C[C@]1(c2cccc(O)c2)O[C@H]2CO[C@H]3CO[C@@H]1N32
InChIKey: ZRNYREMETRWDBS-ZDEQEGDKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.27, ALogP 0.98, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): COc1cccc([C@]2(C)O[C@H]3CO[C@@H]4N3[C@H]2O[C@]4(C)c2cccc(OC)c2)c1
InChIKey: BISYCXYJFMIOEX-KGWSWXIGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 383.44, ALogP 3.21, HBA 6, HBD 0, PSA 49.39, QED 0.81
Compound (SMILES): COc1cccc([C@@]2(C)O[C@@H]3N4[C@H](CO[C@H]42)O[C@@]3(C)c2cccc(O)c2)c1
InChIKey: CNHQLXJWTWVSSF-FCMAGTKHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.42, ALogP 2.9, HBA 6, HBD 1, PSA 60.39, QED 0.9
Compound (SMILES): COc1cccc([C@]2(C)O[C@H]3CO[C@@H]4N3[C@H]2O[C@]4(C)c2cccc(O)c2)c1
InChIKey: NSYIJCFXABHPQH-FCMAGTKHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.42, ALogP 2.9, HBA 6, HBD 1, PSA 60.39, QED 0.9
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)Oc1ccccc1
InChIKey: KXQJVRXDPOYTNZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 280.33, ALogP 3.5, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): N[C@@]12CC[C@H](C(=O)O)[C@@H]1C2
InChIKey: YFGNHEYEOLSERH-KZLJYQGOSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD5
Assay: Inhibition of human GAT2 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 141.17, ALogP 0.2, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C3CCCCC3)nn2)cc1
InChIKey: OJVPQOFLERGSTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 306.39, ALogP 1.96, HBA 5, HBD 1, PSA 90.87, QED 0.94
Compound (SMILES): CCCCCc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: AAZAAXDFAJKPGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 370.48, ALogP 3.31, HBA 5, HBD 1, PSA 90.87, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CCBr)nn2)cc1
InChIKey: CJURVRHFOLMLHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.19, ALogP 0.85, HBA 5, HBD 1, PSA 90.87, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CCCCl)nn2)cc1
InChIKey: GDEIKYLBOPJGOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 300.77, ALogP 1.09, HBA 5, HBD 1, PSA 90.87, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CCCCCl)nn2)cc1
InChIKey: WKWAXSCEEVXYNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 314.8, ALogP 1.48, HBA 5, HBD 1, PSA 90.87, QED 0.65
Compound (SMILES): COC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: RAPLEDNXUVIADV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 282.28, ALogP -0.3, HBA 7, HBD 1, PSA 117.17, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: WVZZXHWZHTXPEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 353.4, ALogP 0.94, HBA 7, HBD 2, PSA 129.2, QED 0.84
Compound (SMILES): NCc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: QFNFVOBKVKVNFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 253.29, ALogP -0.63, HBA 6, HBD 2, PSA 116.89, QED 0.76
Compound (SMILES): Cc1ccc(-c2cn(-c3c(F)c(F)c(S(N)(=O)=O)c(F)c3F)nn2)cc1
InChIKey: QQUODVLUOFUQJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 386.33, ALogP 2.45, HBA 5, HBD 1, PSA 90.87, QED 0.55
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(-c3ccccc3)nn2)c(F)c1F
InChIKey: BQSMCBHXUFYLPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 372.3, ALogP 2.14, HBA 5, HBD 1, PSA 90.87, QED 0.56
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(C3CCCCC3)nn2)c(F)c1F
InChIKey: RAGBVAFIIJNDRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 378.35, ALogP 2.52, HBA 5, HBD 1, PSA 90.87, QED 0.66
Compound (SMILES): CCCCCc1ccc(-c2cn(-c3c(F)c(F)c(S(N)(=O)=O)c(F)c3F)nn2)cc1
InChIKey: GUHUTRHFRIYTOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 442.44, ALogP 3.87, HBA 5, HBD 1, PSA 90.87, QED 0.34
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(CCBr)nn2)c(F)c1F
InChIKey: JMWBFQICPMCBHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 403.15, ALogP 1.41, HBA 5, HBD 1, PSA 90.87, QED 0.48
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(CCCCl)nn2)c(F)c1F
InChIKey: IZFJYEAIMMNRBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 372.73, ALogP 1.64, HBA 5, HBD 1, PSA 90.87, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(CCCCCl)nn2)c(F)c1F
InChIKey: OKGJHKFCKBDZDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 386.76, ALogP 2.03, HBA 5, HBD 1, PSA 90.87, QED 0.36
Compound (SMILES): COC(=O)c1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1
InChIKey: SZIXXXYRUPCZBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 354.24, ALogP 0.26, HBA 7, HBD 1, PSA 117.17, QED 0.48
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(-n2cc(CO)nn2)c(F)c1F
InChIKey: GXJJZIMHFQIMHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 326.23, ALogP -0.04, HBA 6, HBD 2, PSA 111.1, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1
InChIKey: JNDHGMUYOOCXJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 425.36, ALogP 1.5, HBA 7, HBD 2, PSA 129.2, QED 0.56
Compound (SMILES): NCc1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1
InChIKey: MYVKQDUAXMPPSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 325.25, ALogP -0.07, HBA 6, HBD 2, PSA 116.89, QED 0.61
Compound (SMILES): CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC[C@H](O)[C@@H]12
InChIKey: RJZJEPYCJHLWQR-TUKIKUTGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor in human MDA-MB-435 cells after 30 mins
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 305.76, ALogP 1.69, HBA 5, HBD 1, PSA 68.85, QED 0.9
Compound (SMILES): CCOC(=O)c1nnn(Cc2ccccc2)c1-c1ccccc1
InChIKey: SQMROEFKVXRCDT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Irreversible inhibition of recombinant human CYP19A1 assessed as inhibition of DBF conversion to fluorescein by-product by fluorometry
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 307.35, ALogP 3.17, HBA 5, HBD 0, PSA 57.01, QED 0.68
Compound (SMILES): CCOC(=O)c1nnn(Cc2ccccc2)c1-c1ccc(Br)cc1
InChIKey: GBAYOTCRJUOHJX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Reversible inhibition of recombinant human CYP19A1 assessed as inhibition of DBF conversion to fluorescein by-product by fluorometry
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.25, ALogP 3.93, HBA 5, HBD 0, PSA 57.01, QED 0.62
Compound (SMILES): CCOC(=O)c1nnn(Cc2cccc(Br)c2)c1-c1ccc(Br)cc1
InChIKey: RMOAQOSNYRGTKX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Reversible inhibition of recombinant human CYP19A1 assessed as inhibition of DBF conversion to fluorescein by-product by fluorometry
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 465.15, ALogP 4.7, HBA 5, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): CCOC(=O)c1nnn(Cc2ccccc2)c1-c1ccc(C)cc1
InChIKey: DBGCKFSEECLNPY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 assessed as inhibition of DBF conversion to fluorescein by-product by fluorometry
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 321.38, ALogP 3.48, HBA 5, HBD 0, PSA 57.01, QED 0.68
Compound (SMILES): CCOC(=O)c1nnn(Cc2ccccc2)c1-c1ccc2c(c1)OCO2
InChIKey: COACAQXAKJVJDT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 assessed as inhibition of DBF conversion to fluorescein by-product by fluorometry
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 351.36, ALogP 2.9, HBA 7, HBD 0, PSA 75.47, QED 0.66
Compound (SMILES): CCOC(=O)c1nnn(Cc2cccc(Br)c2)c1-c1ccc(Cl)cc1
InChIKey: GNWFZHJESCSHBC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 assessed as inhibition of DBF conversion to fluorescein by-product by fluorometry
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 420.69, ALogP 4.59, HBA 5, HBD 0, PSA 57.01, QED 0.57
Compound (SMILES): CCOC(=O)c1nnn(Cc2ccccc2)c1-c1ccc(Cl)cc1
InChIKey: URSRAYMEPZSERQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 assessed as inhibition of DBF conversion to fluorescein by-product by fluorometry
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 341.8, ALogP 3.82, HBA 5, HBD 0, PSA 57.01, QED 0.66
Compound (SMILES): CCOC(=O)c1nnn(Cc2cccc(Br)c2)c1-c1ccccc1
InChIKey: OGWZEFRTWWIECN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 assessed as inhibition of DBF conversion to fluorescein by-product by fluorometry
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 386.25, ALogP 3.93, HBA 5, HBD 0, PSA 57.01, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cc2[nH]ncc2c2c1ncc1ccccc12
InChIKey: JKBYIWGVODPSLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full-length human PIM3 using RSRHSSYPAGT as substrate assessed as residual kinase activity after 30 mins in presence of [gamma-33P]ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 264.24, ALogP 3.17, HBA 4, HBD 1, PSA 84.71, QED 0.32
Compound (SMILES): COc1ccc2c(cnc3c([N+](=O)[O-])cc4[nH]ncc4c32)c1
InChIKey: LCDAETYKSLPKDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full-length human PIM3 using RSRHSSYPAGT as substrate assessed as residual kinase activity after 30 mins in presence of [gamma-33P]ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 294.27, ALogP 3.18, HBA 5, HBD 1, PSA 93.94, QED 0.35
Compound (SMILES): CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2cc(F)ccc2O1
InChIKey: FADLVMRJQZQOBL-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.41, ALogP 4.8, HBA 3, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccc(F)cc2O1
InChIKey: UGNRNJDBLIKGQC-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 365.41, ALogP 4.8, HBA 3, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccc(OC(F)(F)F)cc2O1
InChIKey: MZVVZQZAVDLFTI-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 431.41, ALogP 5.56, HBA 4, HBD 2, PSA 72.48, QED 0.57
Compound (SMILES): CCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2cc(F)ccc2O1
InChIKey: SQDHZRJWYDAANI-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 393.46, ALogP 5.58, HBA 3, HBD 2, PSA 63.25, QED 0.61
Compound (SMILES): CCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnc(C)cc23)c2cc(F)ccc2O1
InChIKey: RKEWSEJJSIVUTE-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.49, ALogP 5.89, HBA 3, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): CCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnc(C)cc23)c2cccc(F)c2O1
InChIKey: KRCMLCOREROPCP-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.49, ALogP 5.89, HBA 3, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): CCCC1(CCC)C[C@@H](NC(=O)Nc2cccc3cnc(C)cc23)c2cccc(F)c2O1
InChIKey: OJPHAHBZLDUZLU-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.54, ALogP 6.67, HBA 3, HBD 2, PSA 63.25, QED 0.45
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(F)ccc43)cccc2cn1
InChIKey: QGYOUMYRQKOXET-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.44, ALogP 5.11, HBA 3, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(C(F)(F)F)ccc43)cccc2cn1
InChIKey: ORYICUWIPUTJGI-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.44, ALogP 5.99, HBA 3, HBD 2, PSA 63.25, QED 0.53
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4c3ccc(F)c4F)cccc2cn1
InChIKey: IOEXPPPOEMRUCU-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 397.43, ALogP 5.25, HBA 3, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4c(F)cc(F)cc43)cccc2cn1
InChIKey: ZDWYNWDEQXOWGK-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 397.43, ALogP 5.25, HBA 3, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4c3ccc(C(F)(F)F)c4F)cccc2cn1
InChIKey: IXIWLJNULBBLPQ-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 447.43, ALogP 6.13, HBA 3, HBD 2, PSA 63.25, QED 0.47
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(OC(F)(F)F)ccc43)cccc2cn1
InChIKey: YJLGMMODESAVMW-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.44, ALogP 5.87, HBA 4, HBD 2, PSA 72.48, QED 0.53
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4ccc(F)cc43)cccc2cn1
InChIKey: QTLBTSMPTYIABU-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 415.42, ALogP 5.01, HBA 3, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(F)ccc43)cccc2cn1
InChIKey: AILCSHZLWQQZEZ-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.42, ALogP 5.01, HBA 3, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cccc2cn1
InChIKey: VJJGAJAUECQWSZ-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.87, ALogP 5.52, HBA 3, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(C5CC5)ccc43)cccc2cn1
InChIKey: RJKMYWXQAHKXOZ-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.49, ALogP 5.74, HBA 3, HBD 2, PSA 63.25, QED 0.53
Compound (SMILES): c1cc2c(Nc3ccncc3)ncnn2c1
InChIKey: YHABYTGQYXIQOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 211.23, ALogP 1.87, HBA 5, HBD 1, PSA 55.11, QED 0.7
Compound (SMILES): c1cc2c(N3CCOCC3)ncnn2c1
InChIKey: QPDHZKIGYXPLQE-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) after 60 mins by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 204.23, ALogP 0.57, HBA 5, HBD 0, PSA 42.66, QED 0.68