lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: HQSSSERWJSRBQY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Flag Assay: Novel compounds were tested for their ability to inhibit histone deacetylase, subtype 1 (HDAC1) using an in vitro deacetylation assay. The enzyme source for this assay was an epitope-tagged human HDAC1 complex immuno-purified from stably expressing mammalian cells. The substrate consisted of a commercial product containing an acetylated lysine side chain (BIOMOL Research Laboratories, Inc., Plymouth Meeting, Pa.). Upon deacetylation of the substrate by incubation with the purified HDAC1 complex, a fluorophore is produced that is directly proportional to the level of deacetylation. Using a substrate concentration at the Km for the enzyme preparation, the deacetylation assay was performed in the presence of increasing concentrations of novel compounds to semi-quantitatively determine the concentration of compound required for 50% inhibition (IC50) of the deacetylation reaction.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 387.48, ALogP 4.6, HBA 3, HBD 3, PSA 84.22, QED 0.52
Compound (SMILES): CCC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: NXJWSNFSZYTHBC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 373.46, ALogP 4.21, HBA 3, HBD 3, PSA 84.22, QED 0.57
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)C2CCCCC2)cc1
InChIKey: URTRVFWUUAICBJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Flag Assay: Novel compounds were tested for their ability to inhibit histone deacetylase, subtype 1 (HDAC1) using an in vitro deacetylation assay. The enzyme source for this assay was an epitope-tagged human HDAC1 complex immuno-purified from stably expressing mammalian cells. The substrate consisted of a commercial product containing an acetylated lysine side chain (BIOMOL Research Laboratories, Inc., Plymouth Meeting, Pa.). Upon deacetylation of the substrate by incubation with the purified HDAC1 complex, a fluorophore is produced that is directly proportional to the level of deacetylation. Using a substrate concentration at the Km for the enzyme preparation, the deacetylation assay was performed in the presence of increasing concentrations of novel compounds to semi-quantitatively determine the concentration of compound required for 50% inhibition (IC50) of the deacetylation reaction.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 427.55, ALogP 5.38, HBA 3, HBD 3, PSA 84.22, QED 0.46
Compound (SMILES): CCOC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: OQUHEOGMDDNVOX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 395.48, ALogP 4.5, HBA 5, HBD 3, PSA 93.45, QED 0.54
Compound (SMILES): C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: JTVSGNGYUGCQJP-FHJLPGHOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 481.58, ALogP 2.84, HBA 7, HBD 3, PSA 108.2, QED 0.46
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN(C)CCCc2ccc(F)cc2)cc(-c2nnnn2C)c1
InChIKey: HNZBBDVTXTVMDD-HXOBKFHXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor assessed as inhibition of chemotaxis in eosinophil
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 483.59, ALogP 3.01, HBA 7, HBD 3, PSA 108.2, QED 0.39
Compound (SMILES): COC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(C(=O)c4ccccc4)ccc32)cc1)C(=O)OC
InChIKey: CVIKEWAIJWFFBW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha at 100 uM by GAL4 transactivation assay relative to WY 14,643
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 529.63, ALogP 4.99, HBA 7, HBD 0, PSA 82.14, QED 0.21
Compound (SMILES): COC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\O)c4ccccc4)ccc32)cc1)C(=O)OC
InChIKey: DMTIJSKMOKMMKZ-IYOYZZHUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha at 100 uM by GAL4 transactivation assay relative to WY 14,643
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 544.65, ALogP 4.98, HBA 8, HBD 1, PSA 97.66, QED 0.13
Compound (SMILES): CCOC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\O)c4ccccc4)ccc32)cc1)OCC
InChIKey: PGUFJRICHTWPRF-NMSHJFGGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 544.69, ALogP 5.99, HBA 7, HBD 1, PSA 80.59, QED 0.13
Compound (SMILES): CCOC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)OCC
InChIKey: LOIPZYXFUYLDKZ-JCUPVDEDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 558.72, ALogP 6.16, HBA 7, HBD 0, PSA 69.59, QED 0.14
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)OCC
InChIKey: LOIPZYXFUYLDKZ-NRFMNZLYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 558.72, ALogP 6.16, HBA 7, HBD 0, PSA 69.59, QED 0.14
Compound (SMILES): CCOC(Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: XPMZAYBVAONKQR-MEIHLTSWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 530.67, ALogP 5.68, HBA 6, HBD 1, PSA 80.59, QED 0.24
Compound (SMILES): CN(CCCc1ccc(F)cc1)C[C@@H]1CCCC[C@H]1NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: ADGPNLCKGSWYFU-XUZZJYLKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor assessed as inhibition of chemotaxis in eosinophil
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 479.6, ALogP 4.26, HBA 6, HBD 2, PSA 87.97, QED 0.48
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: XPMZAYBVAONKQR-HEUQYUJVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]Rosiglitazone from human PPARgamma
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 530.67, ALogP 5.68, HBA 6, HBD 1, PSA 80.59, QED 0.24
Compound (SMILES): CCO[C@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: XPMZAYBVAONKQR-KMUWCEIDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 530.67, ALogP 5.68, HBA 6, HBD 1, PSA 80.59, QED 0.24
Compound (SMILES): COc1cc(C[C@H](C)[C@H](C)Cc2ccc3c(c2)OCO3)ccc1O
InChIKey: QDDILOVMGWUNGD-UONOGXRCSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.41, ALogP 4.19, HBA 4, HBD 1, PSA 47.92, QED 0.86
Compound (SMILES): O=C(c1ccccc1)c1ccc(O)c(O)c1O
InChIKey: HTQNYBBTZSBWKL-UHFFFAOYSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Antagonist activity at LuxP receptor in Vibrio harveyi MM32 assessed as inhibition of autoinducer-2-mediated quorum sensing after 3 to 4 hrs
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 230.22, ALogP 2.03, HBA 4, HBD 3, PSA 77.76, QED 0.54
Compound (SMILES): COC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: XPYFYVJCMDDGKF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.46, ALogP 4.11, HBA 5, HBD 3, PSA 93.45, QED 0.58
Compound (SMILES): CCCC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: OPGJYOJXMZIXKB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 393.51, ALogP 4.67, HBA 4, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): CCC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: UMXRASXESHHBEI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 379.49, ALogP 4.28, HBA 4, HBD 3, PSA 84.22, QED 0.56
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)C2CCCCC2)cc1
InChIKey: PFMDDIUTOACPOG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.58, ALogP 5.45, HBA 4, HBD 3, PSA 84.22, QED 0.45
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1OC
InChIKey: SMOWDUACKVMUAN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC)c2)CS3)c1
InChIKey: DZAUSKKPHXFGNN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 412.47, ALogP 3.34, HBA 9, HBD 0, PSA 79.99, QED 0.61
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H]2CS(=O)(=O)C[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: LWZPGHNZXUTEJD-SGNDLWITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 572.09, ALogP 4.88, HBA 5, HBD 1, PSA 83.71, QED 0.53
Compound (SMILES): COc1cccc(-c2nnc3n2N=C(c2ccccc2OC)CS3)c1
InChIKey: DFGOHYXSXDNUQO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.42, ALogP 3.32, HBA 7, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): COc1ccc(-c2nnc3n2N=C(c2ccccc2OC)CS3)cc1
InChIKey: NEFKCKDDPFABIH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.42, ALogP 3.32, HBA 7, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): COc1ccc(OC)c(-c2nnc3n2N=C(c2ccccc2OC)CS3)c1
InChIKey: YUBXYBHABDSEEI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1ccc(-c2nnc3n2N=C(c2ccccc2OC)CS3)cc1OC
InChIKey: FRYZTSQSRVHSPO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1cc(OC)cc(-c2nnc3n2N=C(c2ccccc2OC)CS3)c1
InChIKey: QCILFWGXWKRHMR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1ccccc1C1=Nn2c(nnc2-c2ccccc2C)SC1
InChIKey: ZUFXUEFAILHRHB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.42, ALogP 3.62, HBA 6, HBD 0, PSA 52.3, QED 0.73
Compound (SMILES): COc1cccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)c1
InChIKey: BRWGPJJHNMJVTG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.42, ALogP 3.32, HBA 7, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): COc1cccc(C2=Nn3c(nnc3-c3ccccc3C)SC2)c1
InChIKey: VXSBUNRFIVFIJO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.42, ALogP 3.62, HBA 6, HBD 0, PSA 52.3, QED 0.73
Compound (SMILES): CCOc1ccccc1-c1nnc2n1N=C(c1cccc(OC)c1)CS2
InChIKey: WEDQPCYUYCLNPO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.45, ALogP 3.71, HBA 7, HBD 0, PSA 61.53, QED 0.69
Compound (SMILES): COc1cccc(C2=Nn3c(nnc3-c3ccccc3O)SC2)c1
InChIKey: BJKWXSCCROOKPS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.39, ALogP 3.02, HBA 7, HBD 1, PSA 72.53, QED 0.79
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3cccc(OC)c3)SC2)cc1
InChIKey: HSBSEWUCKOMXFI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.42, ALogP 3.32, HBA 7, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccc(OC)cc3)SC2)cc1
InChIKey: NCMKRJBGQAIBBB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.42, ALogP 3.32, HBA 7, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccc(OC)cc3OC)SC2)cc1
InChIKey: FRVGCFAHWOWXPU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3C)SC2)cc1
InChIKey: WCGGNBHNQZTPAZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.42, ALogP 3.62, HBA 6, HBD 0, PSA 52.3, QED 0.73
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)c(OC)c1
InChIKey: PESVJXUWQNQWPD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1cccc(-c2nnc3n2N=C(c2ccc(OC)cc2OC)CS3)c1
InChIKey: UJTIAJBAKGNKSO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1ccc(-c2nnc3n2N=C(c2ccc(OC)cc2OC)CS3)cc1
InChIKey: WDEZBKCLNQBLOU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3cccc(OC)c3OC)SC2)c(OC)c1
InChIKey: LJXXLKPMVYZIHT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.47, ALogP 3.34, HBA 9, HBD 0, PSA 79.99, QED 0.61
Compound (SMILES): COc1cc(OC)cc(-c2nnc3n2N=C(c2ccc(OC)cc2OC)CS3)c1
InChIKey: ACZBXEJXCIQKPL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 3.34, HBA 9, HBD 0, PSA 79.99, QED 0.61
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3OCC[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: JHHFOZGYRAIXPS-TZFWCWEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 555.16, ALogP 4.63, HBA 5, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): CC(C)(C)N1C[C@H](C(=O)N2CCC(CN3CCOC3=O)(C3CCCCC3)CC2)[C@@H](c2ccc(F)cc2F)C1
InChIKey: CHYXLNCETFJBFU-RPBOFIJWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity at MC4R
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 531.69, ALogP 5.42, HBA 4, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): COc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1
InChIKey: CQNPWELPYUQUKL-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 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1ccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)cc1
InChIKey: GIAYKFVKCSPUDM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1ccc(OC)c(C2=Nn3c(nnc3-c3ccccc3C)SC2)c1
InChIKey: LRXJVBMZSZBHFH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.45, ALogP 3.63, HBA 7, HBD 0, PSA 61.53, QED 0.71
Compound (SMILES): COc1ccc(OC)c(C2=Nn3c(nnc3-c3ccccc3O)SC2)c1
InChIKey: ACDHZWGXEKUUJN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.42, ALogP 3.03, HBA 8, HBD 1, PSA 81.76, QED 0.76
Compound (SMILES): CC1CCN(c2cc(N3CCN(C)CC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIKey: DXPSQKSTVIVZLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl after 11 mins by fluorescence polarization
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 406.53, ALogP 3.13, HBA 5, HBD 2, PSA 78.4, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
InChIKey: YTHVKXJUOMIOFP-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 553.59, ALogP 5.25, HBA 6, HBD 2, PSA 98.14, QED 0.31
Compound (SMILES): CC(C1CC1)n1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc21
InChIKey: IIZFMAZANLMCRM-CAWMZFRYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 531.58, ALogP 5.17, HBA 6, HBD 2, PSA 98.14, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3cc(C#N)c[nH]3)c(N3CCCCC3)c2)CC1
InChIKey: NZRFILSWDBFAQV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 392.51, ALogP 2.88, HBA 5, HBD 2, PSA 78.4, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1CC(F)(F)C(F)(F)F
InChIKey: FSDIGHDJKRVNHH-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 595.49, ALogP 5.4, HBA 6, HBD 2, PSA 98.14, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1CC1CC1
InChIKey: UONIUQQOOBARAF-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 517.55, ALogP 4.61, HBA 6, HBD 2, PSA 98.14, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: HWYCIQPXYXDOBI-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 579.62, ALogP 5.74, HBA 6, HBD 2, PSA 98.14, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
InChIKey: WKFPMXWZIKXFBC-HSZRJFAPSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Blockade of human Nav1.8 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 1458 nM (pChEMBL 5.840000152587891)
Descriptors: MW 537.59, ALogP 4.89, HBA 5, HBD 2, PSA 88.91, QED 0.34
Compound (SMILES): CC(C)(C)CC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
InChIKey: CCIDREHXLARDHU-XMMPIXPASA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Blockade of human Nav1.8 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 551.61, ALogP 5.28, HBA 5, HBD 2, PSA 88.91, QED 0.3
Compound (SMILES): O=C(N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1)c1ccccc1OC(F)(F)F
InChIKey: CNJHIRPGEOQTTC-RUZDIDTESA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Blockade of human Nav1.8 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 641.57, ALogP 6.05, HBA 6, HBD 2, PSA 98.14, QED 0.18
Compound (SMILES): O=C(N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1)c1ccccc1C(F)(F)F
InChIKey: ROVOFYSXQNIDPA-AREMUKBSSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Blockade of human Nav1.8 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 625.57, ALogP 6.17, HBA 5, HBD 2, PSA 88.91, QED 0.19
Compound (SMILES): CC1(C(=O)N[C@H](Cc2ccccc2C(F)(F)F)C(=O)NCc2nc3cccnc3n2C2(c3ccccc3)CC2)CC1
InChIKey: RMJPPZFSBGEWCX-XMMPIXPASA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Blockade of human Nav1.8 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 2975 nM (pChEMBL 5.53000020980835)
Descriptors: MW 561.61, ALogP 5.13, HBA 5, HBD 2, PSA 88.91, QED 0.3
Compound (SMILES): O=C(NCc1nc2cccnc2n1C1(c2ccccc2)CC1)[C@@H](Cc1ccccc1C(F)(F)F)NC(=O)C1(C(F)(F)F)CC1
InChIKey: TZRWXVQERJBYNA-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 615.58, ALogP 5.67, HBA 5, HBD 2, PSA 88.91, QED 0.24
Compound (SMILES): O=C(N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1)c1ccccc1OC(F)(F)F
InChIKey: CWRBPYURGIMZCJ-AREMUKBSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 667.61, ALogP 6.54, HBA 6, HBD 2, PSA 98.14, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: ZIBFWTNGDIVMTK-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 511.63, ALogP 4.72, HBA 6, HBD 2, PSA 98.14, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: LGAIRKZXPYNIQE-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.62, ALogP 4.86, HBA 6, HBD 2, PSA 98.14, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1Cl)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: XBAKWGXDYRBWJH-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.07, ALogP 5.37, HBA 6, HBD 2, PSA 98.14, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1OC(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: NVLCLKSNVBSVHX-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 595.62, ALogP 5.62, HBA 7, HBD 2, PSA 107.37, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: WMLNCGYLJNOXEB-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 546.07, ALogP 5.37, HBA 6, HBD 2, PSA 98.14, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1cc(F)ccc1F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: HHYSIKMUKJWYNN-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 547.61, ALogP 5, HBA 6, HBD 2, PSA 98.14, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1cccc(F)c1F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: VPLYLBCWMYERNA-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 547.61, ALogP 5, HBA 6, HBD 2, PSA 98.14, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c(F)cccc1F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: VDKRGTBLHFOGSC-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 547.61, ALogP 5, HBA 6, HBD 2, PSA 98.14, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c(F)ccc(F)c1F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: NJGHOWOIRIXDKZ-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 565.6, ALogP 5.14, HBA 6, HBD 2, PSA 98.14, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c(F)cccc1Cl)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: BSKMBSPKWWECJR-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 564.06, ALogP 5.51, HBA 6, HBD 2, PSA 98.14, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1cc(F)ccc1Cl)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: NFUBWILZNIMKMD-XMMPIXPASA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Blockade of human Nav1.8 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 564.06, ALogP 5.51, HBA 6, HBD 2, PSA 98.14, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1cccc(F)c1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: GFFRRUFVZMBJGA-HSZRJFAPSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Blockade of human Nav1.8 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 597.61, ALogP 5.88, HBA 6, HBD 2, PSA 98.14, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccc(F)cc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: LTKYNKZBIUIKIZ-XMMPIXPASA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Blockade of human Nav1.8 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 597.61, ALogP 5.88, HBA 6, HBD 2, PSA 98.14, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c(F)cccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: JQJQHTPYDUTCAK-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 597.61, ALogP 5.88, HBA 6, HBD 2, PSA 98.14, QED 0.25
Compound (SMILES): O=C(NCc1nc2cccnc2n1C1(c2ccccc2)CC1)[C@@H](Cc1ccccc1Cl)NC(=O)C1(C(F)(F)F)CC1
InChIKey: FDQCFYCBHPKCAN-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 582.03, ALogP 5.31, HBA 5, HBD 2, PSA 88.91, QED 0.28
Compound (SMILES): O=C(NCc1nc2cccnc2n1C1(c2ccccc2)CC1)[C@@H](Cc1c(F)cccc1F)NC(=O)C1(C(F)(F)F)CC1
InChIKey: QNAWNEAEBOQURR-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 583.56, ALogP 4.93, HBA 5, HBD 2, PSA 88.91, QED 0.27
Compound (SMILES): O=C(NCc1nc2cccnc2n1C1(c2ccccc2)CC1)[C@@H](Cc1c(F)ccc(F)c1F)NC(=O)C1(C(F)(F)F)CC1
InChIKey: AMSKTYLOKZVQRX-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 601.55, ALogP 5.07, HBA 5, HBD 2, PSA 88.91, QED 0.21
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1
InChIKey: RNICSWUEDSWABW-WUFINQPMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 26840 nM (pChEMBL 4.570000171661377)
Descriptors: MW 569.62, ALogP 4.72, HBA 5, HBD 3, PSA 90.9, QED 0.29
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C2=C(C)CCC2=O)c1
InChIKey: WWXGDXAFNGFFSZ-MFMCTBQISA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 580.65, ALogP 5.73, HBA 5, HBD 3, PSA 87.66, QED 0.25
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(-c2ccccc2C(C)=O)c1
InChIKey: YJKAWDNPEIHQRW-JHOUSYSJSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 604.67, ALogP 6.47, HBA 5, HBD 3, PSA 87.66, QED 0.15
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(-c2ccccc2C#N)c1
InChIKey: BNYUGOVGEXCJEV-AJQTZOPKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 587.64, ALogP 6.13, HBA 5, HBD 3, PSA 94.38, QED 0.19
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCS2(=O)=O)c1
InChIKey: QCGIDYZRRCDEKC-WUFINQPMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 605.68, ALogP 4.14, HBA 6, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: OYLCLJYJJSLIFC-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta42 production in human SHSY5Y-APP-wt cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 619.71, ALogP 4.53, HBA 6, HBD 3, PSA 107.97, QED 0.28
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: GPMRAYXRPZKTFK-URLMMPGGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 618.72, ALogP 4.56, HBA 6, HBD 4, PSA 110.77, QED 0.24
Compound (SMILES): CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: FDUNRVDGFUHUJI-XZWHSSHBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 617.73, ALogP 5.08, HBA 5, HBD 3, PSA 98.74, QED 0.26
Compound (SMILES): CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: BQOZRTKLLZQOLL-XZWHSSHBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 632.75, ALogP 4.95, HBA 6, HBD 4, PSA 110.77, QED 0.23
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: YEZDYUAEDBVCGS-URLMMPGGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 635.71, ALogP 4.41, HBA 7, HBD 3, PSA 117.2, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: XLBWUOMBCABEHD-URLMMPGGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 634.72, ALogP 4.44, HBA 7, HBD 4, PSA 120, QED 0.22
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2)cc(N2CCCCS2(=O)=O)c1
InChIKey: WUYOJSGIKRCAKP-URLMMPGGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 32360 nM (pChEMBL 4.489999771118164)
Descriptors: MW 550.73, ALogP 3.54, HBA 6, HBD 4, PSA 110.77, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H]2CCc3ccccc32)cc(N2CCCCS2(=O)=O)c1
InChIKey: PRQFEELAHDKHBV-RWSKJCERSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 576.76, ALogP 4.03, HBA 6, HBD 4, PSA 110.77, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCc3ccc(OC)cc32)cc(N2CCCCS2(=O)=O)c1
InChIKey: AZLWHCAOZGWHCN-XXWVNBFBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 606.79, ALogP 4.04, HBA 7, HBD 4, PSA 120, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: FRCSXRRNAXDKOX-WUFINQPMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 568.74, ALogP 2.76, HBA 8, HBD 4, PSA 128.59, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: SHIKCAICRTZTAO-XZWHSSHBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 580.75, ALogP 3.55, HBA 7, HBD 4, PSA 120, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: OYRJVJLVRLQYHL-XZWHSSHBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 616.73, ALogP 3.83, HBA 7, HBD 4, PSA 120, QED 0.23
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccco2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: DZDPXRZSBXSGCD-WUFINQPMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 13215 nM (pChEMBL 4.880000114440918)
Descriptors: MW 570.71, ALogP 3.14, HBA 8, HBD 4, PSA 133.14, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cn2cccn2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: OFELJLDMFBJYRB-RRPNLBNLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 570.72, ALogP 2.2, HBA 9, HBD 4, PSA 137.82, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](C(C)C)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: UKODUGCKKRMPDF-FTJBHMTQSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.71, ALogP 2.96, HBA 7, HBD 4, PSA 120, QED 0.33
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c(F)c(N2CCCCS2(=O)=O)c1
InChIKey: UGVUREZIOUDVMM-LMSSTIIKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 598.74, ALogP 3.69, HBA 7, HBD 4, PSA 120, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)c(F)c(N2CCCCS2(=O)=O)c1
InChIKey: KNUSIDUILOGCPF-AHKZPQOWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 586.73, ALogP 2.9, HBA 8, HBD 4, PSA 128.59, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c(F)c(N2CCCCS2(=O)=O)c1
InChIKey: DGEILIRHSDUTDK-XTEPFMGCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 636.71, ALogP 4.7, HBA 6, HBD 4, PSA 110.77, QED 0.21
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4Cl)n3CC(=O)NC(=N)N)cc2)cc1
InChIKey: MIEKBLPHNQZVQQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 486.96, ALogP 5.48, HBA 5, HBD 3, PSA 110.2, QED 0.18
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: BMSDLUUZGPIUGG-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 380.42, ALogP 1.42, HBA 6, HBD 3, PSA 116.17, QED 0.49
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: JZEPJLQIDIDDKA-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.84, ALogP 1.76, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: KCAMDNAUAMLPGX-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.39, ALogP 2.13, HBA 6, HBD 3, PSA 116.17, QED 0.45