lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Binding affinity to Clk4 assessed as dissociation constant
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
InChIKey: ACIBITXFBJEMDM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.44, ALogP 4.98, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: KUOAPNBMHMTFAQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.42, ALogP 4.95, HBA 5, HBD 1, PSA 56.27, QED 0.55
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1
InChIKey: LFOQBXJAFVJUTK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)Cc2cccs2)no1
InChIKey: OPYMOTLKQFPQGP-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 222.27, ALogP 2.23, HBA 4, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC
InChIKey: TXSZGBMOPCXBTP-FQEVSTJZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.96, ALogP 4.31, HBA 7, HBD 2, PSA 105.68, QED 0.32
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OCCOC
InChIKey: JTLHPKSZESHKCP-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.95, ALogP 4.45, HBA 7, HBD 2, PSA 105.68, QED 0.24
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: OSXFATOLZGZLSK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using core histone H3 as substrate incubated for 1 hr in presence of [3H]-SAM by filter binding method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 490.65, ALogP 3.87, HBA 8, HBD 1, PSA 65.99, QED 0.54
Compound (SMILES): Nc1cc(-c2ccccc2)ccc1O
InChIKey: IGIDZGNPFWGICD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 185.23, ALogP 2.64, HBA 2, HBD 2, PSA 46.25, QED 0.53
Compound (SMILES): COc1cc2oc(=O)ccc2cc1[C@@H](O)CC(C)C
InChIKey: ZRXJDVGAMZQYJX-LBPRGKRZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 262.31, ALogP 2.88, HBA 4, HBD 1, PSA 59.67, QED 0.86
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to Dyrk1A assessed as dissociation constant
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
InChIKey: ACIBITXFBJEMDM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.44, ALogP 4.98, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: KUOAPNBMHMTFAQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.42, ALogP 4.95, HBA 5, HBD 1, PSA 56.27, QED 0.55
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1
InChIKey: LFOQBXJAFVJUTK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)Cc2cccs2)no1
InChIKey: OPYMOTLKQFPQGP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 222.27, ALogP 2.23, HBA 4, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC
InChIKey: TXSZGBMOPCXBTP-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.96, ALogP 4.31, HBA 7, HBD 2, PSA 105.68, QED 0.32
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OCCOC
InChIKey: JTLHPKSZESHKCP-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.95, ALogP 4.45, HBA 7, HBD 2, PSA 105.68, QED 0.24
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: OSXFATOLZGZLSK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a expressed in HEK293 cells
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 490.65, ALogP 3.87, HBA 8, HBD 1, PSA 65.99, QED 0.54
Compound (SMILES): COc1cc2oc(=O)ccc2cc1[C@@H](O)CC(C)C
InChIKey: ZRXJDVGAMZQYJX-LBPRGKRZSA-N
Target: Zn finger protein (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 262.31, ALogP 2.88, HBA 4, HBD 1, PSA 59.67, QED 0.86
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Binding affinity to Dyrk1B assessed as dissociation constant
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
InChIKey: ACIBITXFBJEMDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.44, ALogP 4.98, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: KUOAPNBMHMTFAQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.42, ALogP 4.95, HBA 5, HBD 1, PSA 56.27, QED 0.55
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1
InChIKey: LFOQBXJAFVJUTK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)Cc2cccs2)no1
InChIKey: OPYMOTLKQFPQGP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 222.27, ALogP 2.23, HBA 4, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC
InChIKey: TXSZGBMOPCXBTP-FQEVSTJZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.96, ALogP 4.31, HBA 7, HBD 2, PSA 105.68, QED 0.32
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OCCOC
InChIKey: JTLHPKSZESHKCP-IBGZPJMESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.95, ALogP 4.45, HBA 7, HBD 2, PSA 105.68, QED 0.24
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: OSXFATOLZGZLSK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (unknown orgin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 490.65, ALogP 3.87, HBA 8, HBD 1, PSA 65.99, QED 0.54
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR assessed as dissociation constant
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
InChIKey: ACIBITXFBJEMDM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.44, ALogP 4.98, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: KUOAPNBMHMTFAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.42, ALogP 4.95, HBA 5, HBD 1, PSA 56.27, QED 0.55
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: OSXFATOLZGZLSK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human NSD2 SET domain (948 to 1239 residues)-mediated mono-methylation activity assessed as reduction in H3K36me1 level incubated for 1 hr
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 490.65, ALogP 3.87, HBA 8, HBD 1, PSA 65.99, QED 0.54
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
InChIKey: ACIBITXFBJEMDM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 4.98, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: KUOAPNBMHMTFAQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.42, ALogP 4.95, HBA 5, HBD 1, PSA 56.27, QED 0.55
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: OSXFATOLZGZLSK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 1731 nM (pChEMBL 5.760000228881836)
Descriptors: MW 490.65, ALogP 3.87, HBA 8, HBD 1, PSA 65.99, QED 0.54
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
InChIKey: ACIBITXFBJEMDM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.44, ALogP 4.98, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: KUOAPNBMHMTFAQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 369.42, ALogP 4.95, HBA 5, HBD 1, PSA 56.27, QED 0.55
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: OSXFATOLZGZLSK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of NSD3-SET (unknown origin) assessed as reduction in H3K36me1 level by Western blot analysis
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 490.65, ALogP 3.87, HBA 8, HBD 1, PSA 65.99, QED 0.54
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
InChIKey: ACIBITXFBJEMDM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 347.44, ALogP 4.98, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: KUOAPNBMHMTFAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 369.42, ALogP 4.95, HBA 5, HBD 1, PSA 56.27, QED 0.55
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: OSXFATOLZGZLSK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Binding affinity to G9a (unknown origin) assessed as inhibition constant
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.65, ALogP 3.87, HBA 8, HBD 1, PSA 65.99, QED 0.54
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
InChIKey: ACIBITXFBJEMDM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.44, ALogP 4.98, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: KUOAPNBMHMTFAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 369.42, ALogP 4.95, HBA 5, HBD 1, PSA 56.27, QED 0.55
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: OSXFATOLZGZLSK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.65, ALogP 3.87, HBA 8, HBD 1, PSA 65.99, QED 0.54
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: KUOAPNBMHMTFAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.42, ALogP 4.95, HBA 5, HBD 1, PSA 56.27, QED 0.55
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: KUOAPNBMHMTFAQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.42, ALogP 4.95, HBA 5, HBD 1, PSA 56.27, QED 0.55
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: KUOAPNBMHMTFAQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.42, ALogP 4.95, HBA 5, HBD 1, PSA 56.27, QED 0.55
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A kinase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: KUOAPNBMHMTFAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.42, ALogP 4.95, HBA 5, HBD 1, PSA 56.27, QED 0.55
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of Clk1 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human CLK3
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): O=C(N[C@@H](Cc1cccc(O)c1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2
InChIKey: YIBYYTAOLGAOES-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 547.82, ALogP 4.98, HBA 4, HBD 3, PSA 106.94, QED 0.4
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2
InChIKey: FZDTUJIPXUKHEY-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 570.86, ALogP 5.75, HBA 3, HBD 3, PSA 102.5, QED 0.27
Compound (SMILES): CC(=O)N1CCc2c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)c3cccs3)C(=O)O)c2Cl)C1
InChIKey: YAILVWWASWJOIF-AWEZNQCLSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.36, ALogP 2.57, HBA 5, HBD 3, PSA 115.81, QED 0.58
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1CCCCC1)C2)C(=O)O)c1cccs1
InChIKey: VRWJKJNCBWQPHY-SFHVURJKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.48, ALogP 4.13, HBA 5, HBD 3, PSA 115.81, QED 0.48
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)c1cccs1
InChIKey: FOBMOHYBRJMHEY-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 586.45, ALogP 4.61, HBA 6, HBD 3, PSA 128.95, QED 0.29
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3c(c1)OCC3)C2)C(=O)O)c1cccs1
InChIKey: YIIHVSKSGPYBER-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 588.47, ALogP 3.8, HBA 6, HBD 3, PSA 125.04, QED 0.39
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)O)c1cccs1
InChIKey: HMHSDFNVSYBUNO-SFHVURJKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 586.45, ALogP 4.61, HBA 6, HBD 3, PSA 128.95, QED 0.29
Compound (SMILES): CCOC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2
InChIKey: ODBJFDPUTWIUAM-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 614.51, ALogP 5.09, HBA 7, HBD 2, PSA 117.95, QED 0.27
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: SDPVRVXJUYISFJ-WCEBZYJUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 447.51, ALogP 4.24, HBA 6, HBD 1, PSA 71.75, QED 0.57
Compound (SMILES): COc1cc(/C=C2\N=C(NC3CC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: IQSMIRXXGWOMKC-SLCIXIPPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 459.53, ALogP 4.38, HBA 6, HBD 1, PSA 71.75, QED 0.56
Compound (SMILES): COc1cc(/C=C2\N=C(NCC3CC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: KVCWAGMVKMTMTD-NVIPHDJISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 473.55, ALogP 4.63, HBA 6, HBD 1, PSA 71.75, QED 0.51
Compound (SMILES): CCCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: NPOTZKGVJBZEPV-CSMVZQPBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 475.57, ALogP 5.02, HBA 6, HBD 1, PSA 71.75, QED 0.37
Compound (SMILES): COc1cc(/C=C2\N=C(N3CCCC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: LCFFBPYMODXLDG-CSMVZQPBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 473.55, ALogP 4.72, HBA 6, HBD 0, PSA 62.96, QED 0.5
Compound (SMILES): COc1cc(/C=C2\N=C(N3CCCCC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: UQQSXPCXIFVWLI-ORQKMDSUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 487.58, ALogP 5.11, HBA 6, HBD 0, PSA 62.96, QED 0.47
Compound (SMILES): COc1cc(/C=C2\N=C(NCCO)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: IUKNHXHAYIPWCO-WCEBZYJUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.51, ALogP 3.21, HBA 7, HBD 2, PSA 91.98, QED 0.53
Compound (SMILES): COCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: GPILJWGVEGGWAL-FPJJECCMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 477.54, ALogP 3.86, HBA 7, HBD 1, PSA 80.98, QED 0.39
Compound (SMILES): COc1cc(/C=C2\N=C(NCCCO)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: CZZMYPJKNXXKMQ-FPJJECCMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 477.54, ALogP 3.6, HBA 7, HBD 2, PSA 91.98, QED 0.38
Compound (SMILES): COCCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: HAOZYCZGGXDUON-CSMVZQPBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 491.57, ALogP 4.25, HBA 7, HBD 1, PSA 80.98, QED 0.36
Compound (SMILES): COc1cc(/C=C2\NC(=O)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: DQPRQEYWAYIBFI-SMLKNPDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 3502 nM (pChEMBL 5.460000038146973)
Descriptors: MW 420.44, ALogP 3.98, HBA 5, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): COc1cc(/C=C2\N=C(N)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: HWSBKMRAUMWKMJ-SMLKNPDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 419.46, ALogP 3.59, HBA 6, HBD 1, PSA 85.74, QED 0.64
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@H](C)c1ccc(F)cc1
InChIKey: SDPVRVXJUYISFJ-CTPANLQCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 447.51, ALogP 4.24, HBA 6, HBD 1, PSA 71.75, QED 0.57
Compound (SMILES): COc1cc(/C=C2\N=C(NCC3CC3)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: KVCWAGMVKMTMTD-OMMIQNFISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.55, ALogP 4.63, HBA 6, HBD 1, PSA 71.75, QED 0.51
Compound (SMILES): CCCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@H](C)c1ccc(F)cc1
InChIKey: NPOTZKGVJBZEPV-JVMBGAFUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 475.57, ALogP 5.02, HBA 6, HBD 1, PSA 71.75, QED 0.37
Compound (SMILES): COc1cc(/C=C2\N=C(NCCO)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: IUKNHXHAYIPWCO-CTPANLQCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 463.51, ALogP 3.21, HBA 7, HBD 2, PSA 91.98, QED 0.53
Compound (SMILES): COc1cc(/C=C2\N=C(NCCCO)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: CZZMYPJKNXXKMQ-QLTNSANVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 477.54, ALogP 3.6, HBA 7, HBD 2, PSA 91.98, QED 0.38
Compound (SMILES): COc1cc(/C=C2\N=C(N)N(Cc3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: KATUCNQVHONSJC-NVMNQCDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 405.43, ALogP 3.03, HBA 6, HBD 1, PSA 85.74, QED 0.66
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1Cc1ccc(F)cc1
InChIKey: DJABFSKRSPBFDM-JAIQZWGSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 433.49, ALogP 3.68, HBA 6, HBD 1, PSA 71.75, QED 0.6
Compound (SMILES): CCCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1Cc1ccc(F)cc1
InChIKey: LGIDSVCNVDQXNT-XKZIYDEJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 461.54, ALogP 4.46, HBA 6, HBD 1, PSA 71.75, QED 0.4
Compound (SMILES): COc1cc(/C=C2\N=C(N)N([C@H](CO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: CZNFTZRVADOGMD-BFHGZXLWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 435.46, ALogP 2.56, HBA 7, HBD 2, PSA 105.97, QED 0.58
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@H](CO)c1ccc(F)cc1
InChIKey: FVOUGNPGWVEFME-VMOHIOPYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 463.51, ALogP 3.21, HBA 7, HBD 2, PSA 91.98, QED 0.53
Compound (SMILES): COc1cc(/C=C2\N=C(N)N([C@H](CCO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: LZULQSAJDCFRRV-DEWISIQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 449.49, ALogP 2.95, HBA 7, HBD 2, PSA 105.97, QED 0.54
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@H](CCO)c1ccc(F)cc1
InChIKey: FRAVILAPAIZGCB-WCCCRJGXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 477.54, ALogP 3.6, HBA 7, HBD 2, PSA 91.98, QED 0.48
Compound (SMILES): COc1cc(/C=c2/c(=O)n([C@@H](C)c3ccc(F)cc3)c3n2CCCN=3)ccc1-n1cnc(C)c1
InChIKey: OEVXYVYGPGNUGW-QRAWFLTRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 459.53, ALogP 2.75, HBA 7, HBD 0, PSA 66.34, QED 0.46
Compound (SMILES): COc1cc(/C=C2\N=C3NCC(c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
InChIKey: NMWVRADAQAHSLL-NVMNQCDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 417.44, ALogP 3.21, HBA 6, HBD 1, PSA 71.75, QED 0.66
Compound (SMILES): CCN1CC(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12
InChIKey: NVUWOZMHNGMBRF-JAIQZWGSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 445.5, ALogP 3.94, HBA 6, HBD 0, PSA 62.96, QED 0.56
Compound (SMILES): COc1cc(/C=C2\N=C3NCCC(c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
InChIKey: XNJFOLAVDFJKKX-ODLFYWEKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 431.47, ALogP 3.6, HBA 6, HBD 1, PSA 71.75, QED 0.64
Compound (SMILES): CCN1CCC(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12
InChIKey: XCRRUUOQYAEVSX-BKUYFWCQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 459.53, ALogP 4.33, HBA 6, HBD 0, PSA 62.96, QED 0.53
Compound (SMILES): COc1cc(/C=C2\N=C3NCCCC(c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
InChIKey: DXWQSSGEGUJTAI-NDENLUEZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.5, ALogP 3.99, HBA 6, HBD 1, PSA 71.75, QED 0.62
Compound (SMILES): CCN1CCCC(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12
InChIKey: HAIWKIJCKCUAPY-HMAPJEAMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 473.55, ALogP 4.72, HBA 6, HBD 0, PSA 62.96, QED 0.5
Compound (SMILES): COc1cc(Cc2c[nH]c(=N)n([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIKey: ABWOMWXVKUSNFU-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 433.49, ALogP 3.5, HBA 6, HBD 2, PSA 88.69, QED 0.49
Compound (SMILES): COc1cc([C@H](O)C2CNC(=N)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: YNUVMEAHUNFWMQ-NJNIZPKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.5, ALogP 3.11, HBA 6, HBD 3, PSA 103.47, QED 0.53
Compound (SMILES): COc1cc(/C=C2/C(=O)N([C@@H](C)c3ccc(F)cc3)C(=N)NC2(C)C)ccc1-n1cnc(C)c1
InChIKey: GHENKTDSKXRLKR-WCEBZYJUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 461.54, ALogP 4.62, HBA 5, HBD 2, PSA 83.24, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)c1cccs1
InChIKey: FOBMOHYBRJMHEY-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 586.45, ALogP 4.61, HBA 6, HBD 3, PSA 128.95, QED 0.29
Compound (SMILES): CCN1CCCC(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12
InChIKey: HAIWKIJCKCUAPY-HMAPJEAMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 473.55, ALogP 4.72, HBA 6, HBD 0, PSA 62.96, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta40 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)c1cccs1
InChIKey: FOBMOHYBRJMHEY-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 586.45, ALogP 4.61, HBA 6, HBD 3, PSA 128.95, QED 0.29
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54