lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IKMDFBPHZNJCSN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition Assay: The actual target(s) whereby the most active substituted trans-stilbenes inhibit the TNFα-induced activation of NF-κB remains to be identified. Resveratrol has been shown to suppress the TNF-induced phosphorylation and nuclear translocation of the p65 subunit of NF-κB.38 Both IKKα and IKKβ are able to catalyze the phosphorylation of p65, although through different signaling pathways,39 and are potential targets. Likewise, one or more of the kinases that activate IKK by phosphorylation, in response to TNFα or to the numerous other activators of NF-κB,35 may be the targets.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site in presence of ANS by spectrofluorometer
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as decrease in AITC-induced calcium influx preincubated for 6 mins followed by AITC addition measured for 1 min by Fluo-4 dye-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as induction of calcium influx at 30 uM after 6 mins by Fluo-4 dye-based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as decrease in AITC-induced current response by whole cell patch clamp method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat microsomes using [3H]-FPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T-based fluorometric assay
Measurement: IC50 = 12430 nM (pChEMBL 4.909999847412109)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of recombinant human PAK1 by ADP-Glo kinase assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 expressed in baculovirus assessed as reduction in PGE2 synthesis using [3H]arachidonic acid substrate by HPLC analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL cells assessed as A23187-stimulated LTB4 production preincubated for 15 mins followed by A23187 addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced aggregation of amyloid beta (1 to 42) (unknown origin) after 48 hrs by thioflavin T-based fluorescence method
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12
InChIKey: YUSWMAULDXZHPY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against human recombinant GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in Xenopus oocytes
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): O=c1c(O)cccc2cc(O)c(O)c(O)c12
InChIKey: WDGFFVCWBZVLCE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 23217 nM (pChEMBL 4.630000114440918)
Descriptors: MW 220.18, ALogP 1.02, HBA 5, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): O=c1c(O)cccc2cc(O)c(O)c(O)c12
InChIKey: WDGFFVCWBZVLCE-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 = 3615 nM (pChEMBL 5.440000057220459)
Descriptors: MW 220.18, ALogP 1.02, HBA 5, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): O=c1c(O)cccc2cc(O)c(O)c(O)c12
InChIKey: WDGFFVCWBZVLCE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Competitive inhibition of human CDK2/cyclinA using PKTPKKAKKL as substrate in presence of ATP
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 220.18, ALogP 1.02, HBA 5, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): O=c1c(O)cccc2cc(O)c(O)c(O)c12
InChIKey: WDGFFVCWBZVLCE-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of Pam3CSK4-induced receptor activation by measuring NO production after 24 hrs
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 220.18, ALogP 1.02, HBA 5, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): O=c1c(O)cccc2cc(O)c(O)c(O)c12
InChIKey: WDGFFVCWBZVLCE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity incubated for 80 mins
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 220.18, ALogP 1.02, HBA 5, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of receptor-mediated current by patch clamp assay
Measurement: IC50 = 127.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19139
Assay: Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in presence of [32p]-ATP
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12
InChIKey: YUSWMAULDXZHPY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against human recombinant GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in Xenopus oocytes
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): O=c1c(O)cccc2cc(O)c(O)c(O)c12
InChIKey: WDGFFVCWBZVLCE-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 = 3615 nM (pChEMBL 5.440000057220459)
Descriptors: MW 220.18, ALogP 1.02, HBA 5, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): O=c1c(O)cccc2cc(O)c(O)c(O)c12
InChIKey: WDGFFVCWBZVLCE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Competitive inhibition of human CDK2/cyclinA using PKTPKKAKKL as substrate in presence of ATP
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 220.18, ALogP 1.02, HBA 5, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): Brc1ccc(CCN(Cc2ccc(Oc3ccccc3)cc2)Cc2c[nH]cn2)cc1
InChIKey: CMGIYMUBWMWULU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.39, ALogP 6.21, HBA 3, HBD 1, PSA 41.15, QED 0.32
Compound (SMILES): Fc1ccc(CCN(Cc2ccc(Oc3ccccc3)cc2)Cc2c[nH]cn2)cc1
InChIKey: GSHROJORMPAUBU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 5.59, HBA 3, HBD 1, PSA 41.15, QED 0.4
Compound (SMILES): COc1ccc([C@@H](CCCC(=O)CCc2ccc3c(n2)NCCC3)CC(=O)O)cn1
InChIKey: YJTFZPUDXPSWOJ-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 2(S)-(4-125I-benzenesulphonylamino)-3-4-[2-(5,6,7,8-tetrahydro- [1,8]naphthyridin-2-yl)-ethyl]-benzoylamino-propionic acid binding to alphaV-beta3 integrin
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 411.5, ALogP 3.77, HBA 6, HBD 2, PSA 101.41, QED 0.58
Compound (SMILES): COc1ccc([C@@H](CCC[C@H](O)CCc2ccc3c(n2)NCCC3)CC(=O)O)cn1
InChIKey: LPDONRQJLDDGHH-PXNSSMCTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 2(S)-(4-125I-benzenesulphonylamino)-3-4-[2-(5,6,7,8-tetrahydro- [1,8]naphthyridin-2-yl)-ethyl]-benzoylamino-propionic acid binding to alphaV-beta3 integrin
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 413.52, ALogP 3.57, HBA 6, HBD 3, PSA 104.57, QED 0.52
Compound (SMILES): COc1ccc([C@@H](CCC[C@@H](O)CCc2ccc3c(n2)NCCC3)CC(=O)O)cn1
InChIKey: LPDONRQJLDDGHH-FXAWDEMLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 2(S)-(4-125I-benzenesulphonylamino)-3-4-[2-(5,6,7,8-tetrahydro- [1,8]naphthyridin-2-yl)-ethyl]-benzoylamino-propionic acid binding to alphaV-beta3 integrin
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 413.52, ALogP 3.57, HBA 6, HBD 3, PSA 104.57, QED 0.52
Compound (SMILES): Oc1ccc2oc3ncc(Cl)c(-c4ccccc4)c3c2c1
InChIKey: ZIQWKLHPPBMFJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibitory concentration tested against Cyclin dependant kinase 1-cyclinB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.73, ALogP 5.01, HBA 3, HBD 1, PSA 46.26, QED 0.54
Compound (SMILES): Oc1ccc2oc3ncc(Br)c(-c4ccccc4)c3c2c1
InChIKey: ALIOQXGVNHUSRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibitory concentration tested against Cyclin dependant kinase 1-cyclinB
Measurement: IC50 = 70700 nM (pChEMBL 4.150000095367432)
Descriptors: MW 340.18, ALogP 5.12, HBA 3, HBD 1, PSA 46.26, QED 0.52
Compound (SMILES): Cc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: OJTSQWGMSXHCRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibitory concentration tested against Cyclin dependant kinase 1-cyclinB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.31, ALogP 4.66, HBA 3, HBD 1, PSA 46.26, QED 0.55
Compound (SMILES): CCOc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: XCMMYOKHRXXUKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibitory concentration tested against Cyclin dependant kinase 1-cyclinB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.33, ALogP 4.75, HBA 4, HBD 1, PSA 55.49, QED 0.59
Compound (SMILES): CSc1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: JASAPMIIPNNGGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 13850 nM (pChEMBL 4.860000133514404)
Descriptors: MW 428.34, ALogP 6.34, HBA 5, HBD 1, PSA 46.4, QED 0.3
Compound (SMILES): CSc1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1
InChIKey: VIIKIFKPRYMNGG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 17730 nM (pChEMBL 4.75)
Descriptors: MW 428.34, ALogP 6.34, HBA 5, HBD 1, PSA 46.4, QED 0.3
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1)c1ccccc1
InChIKey: CVEHNPVUSWBAAE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 565.44, ALogP 5.73, HBA 7, HBD 2, PSA 109.64, QED 0.24
Compound (SMILES): NC(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: BGJBDXJLUSKBDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 425.27, ALogP 4.71, HBA 5, HBD 2, PSA 89.49, QED 0.45
Compound (SMILES): O=C(O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: QCJVVHWZCBQTMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 426.26, ALogP 5.31, HBA 5, HBD 2, PSA 83.7, QED 0.42
Compound (SMILES): NC(=O)c1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1
InChIKey: UGIRCNRPMVIYBT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 425.27, ALogP 4.71, HBA 5, HBD 2, PSA 89.49, QED 0.45
Compound (SMILES): O=C(c1ccc2nc(Nc3ccc(Oc4ccccc4)cc3)cn2c1)c1c(Cl)cccc1Cl
InChIKey: DBJRQXDVPCPXCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.35, ALogP 7.41, HBA 5, HBD 1, PSA 55.63, QED 0.26
Compound (SMILES): O=C(c1ccc2nc(Nc3ccncc3)cn2c1)c1c(Cl)cccc1Cl
InChIKey: RUQIPJSAZRZWNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 383.24, ALogP 5.01, HBA 5, HBD 1, PSA 59.29, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: URIVJQHUBZZRBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 489.38, ALogP 4.87, HBA 6, HBD 1, PSA 83.78, QED 0.39
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1
InChIKey: DZZBYASQGXWJGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 489.38, ALogP 4.87, HBA 6, HBD 1, PSA 83.78, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: XJMQITDMHCHBBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 460.34, ALogP 5.02, HBA 6, HBD 1, PSA 80.54, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: UQAWGIKJINAKIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 461.33, ALogP 4.26, HBA 6, HBD 2, PSA 106.56, QED 0.43
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1
InChIKey: CIRBRXZGDPMOBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 460.34, ALogP 5.02, HBA 6, HBD 1, PSA 80.54, QED 0.42
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: KBFNBMAXWKLLHH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 503.37, ALogP 3.79, HBA 7, HBD 4, PSA 142.44, QED 0.18
Compound (SMILES): CC(C)c1c[nH]c2ccc(Oc3c(C(F)(F)F)cc(CC(=O)O)cc3C(F)(F)F)cc12
InChIKey: CEEMAUWOXPURCO-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 445.36, ALogP 6.75, HBA 2, HBD 2, PSA 62.32, QED 0.43
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(C(C)C)c3c2)c(C(F)(F)F)c1
InChIKey: JSVXSQJRGAXHNX-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.41, ALogP 6.62, HBA 4, HBD 2, PSA 80.42, QED 0.23
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(Br)c(Oc2ccc3[nH]cc(C(C)C)c3c2)c(Br)c1
InChIKey: ZBVNPCFXNQADQY-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 524.21, ALogP 6.11, HBA 4, HBD 2, PSA 80.42, QED 0.31
Compound (SMILES): C=Cc1cc(NC(=O)C(=O)OCC)cc(C=C)c1Oc1ccc2[nH]cc(C(C)C)c2c1
InChIKey: DNHABSCBUVENIS-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 418.49, ALogP 5.87, HBA 4, HBD 2, PSA 80.42, QED 0.37
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc3[nH]cc(C(C)C)c3c2)c(C)c1
InChIKey: VWYLGZPTXDRPSM-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.47, ALogP 5.2, HBA 4, HBD 2, PSA 80.42, QED 0.46
Compound (SMILES): CCCCCc1n[nH]c2ccc(Oc3c(C)cc(NC(=O)C(=O)OCC)cc3C)cc12
InChIKey: RHAGPMZPHJCDHK-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.51, ALogP 5.21, HBA 5, HBD 2, PSA 93.31, QED 0.29
Compound (SMILES): COc1ccc([C@@H](CCCC(=O)CCc2ccc3c(n2)NCCC3)CC(=O)O)cn1
InChIKey: YJTFZPUDXPSWOJ-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaIIb-beta3 integrin mediated platelet aggregation (PLAGGIN15)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.5, ALogP 3.77, HBA 6, HBD 2, PSA 101.41, QED 0.58
Compound (SMILES): COc1ccc([C@@H](CCC[C@H](O)CCc2ccc3c(n2)NCCC3)CC(=O)O)cn1
InChIKey: LPDONRQJLDDGHH-PXNSSMCTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaIIb-beta3 integrin mediated platelet aggregation (PLAGGIN15)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 3.57, HBA 6, HBD 3, PSA 104.57, QED 0.52
Compound (SMILES): COc1ccc([C@@H](CCC[C@@H](O)CCc2ccc3c(n2)NCCC3)CC(=O)O)cn1
InChIKey: LPDONRQJLDDGHH-FXAWDEMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaIIb-beta3 integrin mediated platelet aggregation (PLAGGIN15)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 3.57, HBA 6, HBD 3, PSA 104.57, QED 0.52
Compound (SMILES): Oc1ccc2oc3ncc(Cl)c(-c4ccccc4)c3c2c1
InChIKey: ZIQWKLHPPBMFJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration tested against Cyclin dependant kinase 2-cyclinE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.73, ALogP 5.01, HBA 3, HBD 1, PSA 46.26, QED 0.54
Compound (SMILES): Oc1ccc2oc3ncc(Br)c(-c4ccccc4)c3c2c1
InChIKey: ALIOQXGVNHUSRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration tested against Cyclin dependant kinase 2-cyclinE
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 340.18, ALogP 5.12, HBA 3, HBD 1, PSA 46.26, QED 0.52
Compound (SMILES): Cc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: OJTSQWGMSXHCRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration tested against Cyclin dependant kinase 2-cyclinE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.31, ALogP 4.66, HBA 3, HBD 1, PSA 46.26, QED 0.55
Compound (SMILES): COc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: MVQYJJBKEKHCBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibitory concentration tested against Cyclin dependant kinase 1-cyclinB
Measurement: IC50 = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 291.31, ALogP 4.36, HBA 4, HBD 1, PSA 55.49, QED 0.6
Compound (SMILES): CCOc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: XCMMYOKHRXXUKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory concentration tested against Cyclin-dependent kinase 5
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 305.33, ALogP 4.75, HBA 4, HBD 1, PSA 55.49, QED 0.59
Compound (SMILES): CSc1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: JASAPMIIPNNGGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 428.34, ALogP 6.34, HBA 5, HBD 1, PSA 46.4, QED 0.3
Compound (SMILES): CSc1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1
InChIKey: VIIKIFKPRYMNGG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 428.34, ALogP 6.34, HBA 5, HBD 1, PSA 46.4, QED 0.3
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1)c1ccccc1
InChIKey: CVEHNPVUSWBAAE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 565.44, ALogP 5.73, HBA 7, HBD 2, PSA 109.64, QED 0.24
Compound (SMILES): NC(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: BGJBDXJLUSKBDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 425.27, ALogP 4.71, HBA 5, HBD 2, PSA 89.49, QED 0.45
Compound (SMILES): O=C(O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: QCJVVHWZCBQTMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.26, ALogP 5.31, HBA 5, HBD 2, PSA 83.7, QED 0.42
Compound (SMILES): NC(=O)c1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1
InChIKey: UGIRCNRPMVIYBT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.27, ALogP 4.71, HBA 5, HBD 2, PSA 89.49, QED 0.45
Compound (SMILES): O=C(c1ccc2nc(Nc3ccc(Oc4ccccc4)cc3)cn2c1)c1c(Cl)cccc1Cl
InChIKey: DBJRQXDVPCPXCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.35, ALogP 7.41, HBA 5, HBD 1, PSA 55.63, QED 0.26
Compound (SMILES): O=C(c1ccc2nc(Nc3ccncc3)cn2c1)c1c(Cl)cccc1Cl
InChIKey: RUQIPJSAZRZWNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 383.24, ALogP 5.01, HBA 5, HBD 1, PSA 59.29, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: URIVJQHUBZZRBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 489.38, ALogP 4.87, HBA 6, HBD 1, PSA 83.78, QED 0.39
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1
InChIKey: DZZBYASQGXWJGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 12090 nM (pChEMBL 4.920000076293945)
Descriptors: MW 489.38, ALogP 4.87, HBA 6, HBD 1, PSA 83.78, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: XJMQITDMHCHBBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 460.34, ALogP 5.02, HBA 6, HBD 1, PSA 80.54, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: UQAWGIKJINAKIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 461.33, ALogP 4.26, HBA 6, HBD 2, PSA 106.56, QED 0.43
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1
InChIKey: CIRBRXZGDPMOBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 460.34, ALogP 5.02, HBA 6, HBD 1, PSA 80.54, QED 0.42
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: KBFNBMAXWKLLHH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 503.37, ALogP 3.79, HBA 7, HBD 4, PSA 142.44, QED 0.18
Compound (SMILES): Oc1ccc2oc3ncc(Cl)c(-c4ccccc4)c3c2c1
InChIKey: ZIQWKLHPPBMFJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration tested against Cyclin dependant kinase 4-cyclinD1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.73, ALogP 5.01, HBA 3, HBD 1, PSA 46.26, QED 0.54
Compound (SMILES): Oc1ccc2oc3ncc(Br)c(-c4ccccc4)c3c2c1
InChIKey: ALIOQXGVNHUSRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration tested against Cyclin dependant kinase 4-cyclinD1
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 340.18, ALogP 5.12, HBA 3, HBD 1, PSA 46.26, QED 0.52
Compound (SMILES): Cc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: OJTSQWGMSXHCRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration tested against Cyclin dependant kinase 4-cyclinD1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.31, ALogP 4.66, HBA 3, HBD 1, PSA 46.26, QED 0.55
Compound (SMILES): COc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: MVQYJJBKEKHCBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory concentration tested against Cyclin-dependent kinase 5
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 291.31, ALogP 4.36, HBA 4, HBD 1, PSA 55.49, QED 0.6
Compound (SMILES): CCOc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: XCMMYOKHRXXUKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration tested against Cyclin dependant kinase 2-cyclinE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.33, ALogP 4.75, HBA 4, HBD 1, PSA 55.49, QED 0.59
Compound (SMILES): COc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: MVQYJJBKEKHCBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration tested against Cyclin dependant kinase 2-cyclinE
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 291.31, ALogP 4.36, HBA 4, HBD 1, PSA 55.49, QED 0.6
Compound (SMILES): CCOc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: XCMMYOKHRXXUKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration tested against Cyclin dependant kinase 4-cyclinD1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.33, ALogP 4.75, HBA 4, HBD 1, PSA 55.49, QED 0.59
Compound (SMILES): CSc1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: JASAPMIIPNNGGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 13850 nM (pChEMBL 4.860000133514404)
Descriptors: MW 428.34, ALogP 6.34, HBA 5, HBD 1, PSA 46.4, QED 0.3
Compound (SMILES): CSc1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1
InChIKey: VIIKIFKPRYMNGG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 17730 nM (pChEMBL 4.75)
Descriptors: MW 428.34, ALogP 6.34, HBA 5, HBD 1, PSA 46.4, QED 0.3
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1)c1ccccc1
InChIKey: CVEHNPVUSWBAAE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 565.44, ALogP 5.73, HBA 7, HBD 2, PSA 109.64, QED 0.24
Compound (SMILES): NC(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: BGJBDXJLUSKBDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 425.27, ALogP 4.71, HBA 5, HBD 2, PSA 89.49, QED 0.45
Compound (SMILES): O=C(O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: QCJVVHWZCBQTMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 426.26, ALogP 5.31, HBA 5, HBD 2, PSA 83.7, QED 0.42
Compound (SMILES): NC(=O)c1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1
InChIKey: UGIRCNRPMVIYBT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 425.27, ALogP 4.71, HBA 5, HBD 2, PSA 89.49, QED 0.45
Compound (SMILES): O=C(c1ccc2nc(Nc3ccc(Oc4ccccc4)cc3)cn2c1)c1c(Cl)cccc1Cl
InChIKey: DBJRQXDVPCPXCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.35, ALogP 7.41, HBA 5, HBD 1, PSA 55.63, QED 0.26
Compound (SMILES): O=C(c1ccc2nc(Nc3ccncc3)cn2c1)c1c(Cl)cccc1Cl
InChIKey: RUQIPJSAZRZWNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 383.24, ALogP 5.01, HBA 5, HBD 1, PSA 59.29, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: URIVJQHUBZZRBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 489.38, ALogP 4.87, HBA 6, HBD 1, PSA 83.78, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: XJMQITDMHCHBBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 460.34, ALogP 5.02, HBA 6, HBD 1, PSA 80.54, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: UQAWGIKJINAKIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 461.33, ALogP 4.26, HBA 6, HBD 2, PSA 106.56, QED 0.43
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1
InChIKey: CIRBRXZGDPMOBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 460.34, ALogP 5.02, HBA 6, HBD 1, PSA 80.54, QED 0.42
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: KBFNBMAXWKLLHH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 503.37, ALogP 3.79, HBA 7, HBD 4, PSA 142.44, QED 0.18
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1
InChIKey: DZZBYASQGXWJGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 12090 nM (pChEMBL 4.920000076293945)
Descriptors: MW 489.38, ALogP 4.87, HBA 6, HBD 1, PSA 83.78, QED 0.39
Compound (SMILES): Fc1ccc(CCNCC2CCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: FECMCOWJDSNXAS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding to dopamine transporter
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 446.61, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.4
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)NCCN(C)C)cc4)ncnc32)c1
InChIKey: PGJTVDLNKJZVEU-CCVNUDIWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.53, ALogP 2.56, HBA 9, HBD 2, PSA 109.56, QED 0.29
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(S(C)(=O)=O)cc4)ncnc32)c1
InChIKey: WKJFLAJZSWRICW-FOKLQQMPSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 422.47, ALogP 2.67, HBA 9, HBD 1, PSA 111.36, QED 0.38
Compound (SMILES): CCCCCCC(=O)OCCNC(=O)Nc1cccc(Cl)c1
InChIKey: ACXWWJNSYFGSQF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 326.82, ALogP 3.98, HBA 3, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2cccc(C)c2)c2cccc(C)c2)n1
InChIKey: ZPGGGSYEPLVKGB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 438.48, ALogP 3.53, HBA 7, HBD 1, PSA 100, QED 0.54
Compound (SMILES): Cc1cccc2c1Oc1ccccc1S2(=O)=O
InChIKey: BZMSQWXLEYEFTD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 246.29, ALogP 2.93, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): CCCCCCCc1nc(-c2nc(C(=O)O)cc(OC)c2OC)cs1
InChIKey: CQZKTMHULDMYHC-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant Endothelin-converting enzyme 1.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 364.47, ALogP 4.43, HBA 6, HBD 1, PSA 81.54, QED 0.63