lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: VPLROKWQMXBNPO-MOPGFXCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Enzymatic Assay for Thrombin: The thrombin assay utilizes a fluorogenic peptide substrate (Boc-VPR-AMC (R&D Systems) and was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed. John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 443.55, ALogP 1.2, HBA 5, HBD 5, PSA 148.61, QED 0.27
Compound (SMILES): CC(C)CN(Cc1cccc(C(F)(F)F)c1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: FMVNGPGSZIETQV-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 314.39, ALogP 3.92, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)CN(Cc1ccc(C(F)(F)F)cc1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: OJTUQCJDORIBOX-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 314.39, ALogP 3.92, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Oc1nnc(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIKey: ZDMWDTNIEOVGRF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.16, ALogP 4.23, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): CCCCN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: CFFAIDBFDNPCHJ-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 314.4, ALogP 4.06, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): CC(C)CN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: UIEMDECNRHYLAZ-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 314.4, ALogP 3.92, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): COCCN1CC(C(N)=O)(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1
InChIKey: IKXPVMNZZLUFCI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 502.98, ALogP 2.79, HBA 8, HBD 2, PSA 105.84, QED 0.44
Compound (SMILES): Fc1ccc(CN(CC2CCC2)C2CCNCC2)c(C(F)(F)F)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: OQNFDJJNTQSMQQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 344.4, ALogP 4.2, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccccc2Cl)c(C)c1
InChIKey: IZTWDVIZDRDIQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.9, ALogP 3.97, HBA 6, HBD 1, PSA 72.7, QED 0.67
Compound (SMILES): O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-]
InChIKey: AOSLCGQGWXABMG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 406.43, ALogP 3.45, HBA 8, HBD 1, PSA 115.84, QED 0.3
Compound (SMILES): FC(F)(F)c1ccccc1CN(CC1CC1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: VILBBVHEBGZUJO-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 312.38, ALogP 3.67, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)CN(Cc1ccccc1C#N)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: GOZTZBHGDRHFET-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 271.41, ALogP 2.77, HBA 3, HBD 1, PSA 39.06, QED 0.89
Compound (SMILES): N#CCCCN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: NEDZBDOBZLQEFI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 325.38, ALogP 3.56, HBA 3, HBD 1, PSA 39.06, QED 0.81
Compound (SMILES): CC(C)CN(Cc1ccc(F)cc1F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: VMRYJLGXIPJJKQ-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 282.38, ALogP 3.17, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)CN(Cc1cc(C(F)(F)F)ccc1Cl)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: ARSOFBZWWWOBKV-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 348.84, ALogP 4.57, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): CC(C)CN(Cc1ccc(C(F)(F)F)cc1F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: BJSTYDNATGHOTI-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 332.38, ALogP 4.05, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): CC(C)CN(Cc1ccccc1OC(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: NQWIZKWCQGEVLT-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 330.39, ALogP 3.8, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): COc1ccccc1CN(CC(C)C)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: GSQLCOBXOUVYQV-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 276.42, ALogP 2.91, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): CCCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: WFIWNBXHHPXBTA-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 318.36, ALogP 3.81, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CC(C)CN(Cc1cc(F)ccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: UYKZMZQXFWTAIG-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 332.38, ALogP 4.05, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): COc1ccc(CN(CC(C)C)C2CCNCC2)c(OC)c1.O=C(O)/C=C/C(=O)O
InChIKey: BUKUIUSQEZHUTR-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 306.45, ALogP 2.91, HBA 4, HBD 1, PSA 33.73, QED 0.84
Compound (SMILES): CCN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: NXRRKZLGAMZHCY-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 286.34, ALogP 3.28, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): CCCN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: PMVYNXPSCGXPRM-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 300.37, ALogP 3.67, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)(C#N)CCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: ZDCUVFAPACGOSD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 371.42, ALogP 4.34, HBA 3, HBD 1, PSA 39.06, QED 0.76
Compound (SMILES): O=C(O)/C=C/C(=O)O.OCCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1
InChIKey: NUNBGFOIBBDTEC-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 95.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 320.33, ALogP 2.39, HBA 3, HBD 2, PSA 35.5, QED 0.82
Compound (SMILES): CCCCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: YZGSHBDJMLWEBX-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 332.38, ALogP 4.2, HBA 2, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): Fc1ccc(CN(CC2CC2)C2CCNCC2)c(C(F)(F)F)c1.O=C(O)/C=C/C(=O)O
InChIKey: PGIUKOCTZQBZIO-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 330.37, ALogP 3.81, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CC(C)N(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: HYYSFPWXVUOONL-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 300.37, ALogP 3.67, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C(=O)NO)CCCCC3)cc2)c2ccccc2n1
InChIKey: VWGRXRDSZRYUEN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 447.54, ALogP 4.31, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): Fc1ccc(CN(CC2CC2)C2CCNCC2)c(C(F)(F)F)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: MRYGKPHUQVMAJC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 330.37, ALogP 3.81, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CC(C)(O)CN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: OEPVPUNMOOHWKG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 348.38, ALogP 3.17, HBA 3, HBD 2, PSA 35.5, QED 0.8
Compound (SMILES): FC(F)(F)OCCN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: NYDRNGXEWTVMOM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 370.34, ALogP 3.8, HBA 3, HBD 1, PSA 24.5, QED 0.77
Compound (SMILES): CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
InChIKey: VERCUUHDSDHZNE-HQSFGPFHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of proteasome
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 594.71, ALogP 2.44, HBA 7, HBD 5, PSA 176.92, QED 0.15
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CC1
InChIKey: HUEQMXPPKFBZKY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 446.96, ALogP 4.1, HBA 4, HBD 1, PSA 79.61, QED 0.62
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: MHMXWVONZFTAFR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.59, ALogP 9.06, HBA 3, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)cc(-c3ccc(OC(F)(F)F)cc3)n2)ccc1OCC(=O)O
InChIKey: KVPLDYUFUJOOOT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.46, ALogP 6.96, HBA 7, HBD 1, PSA 100, QED 0.2
Compound (SMILES): CN(C)S(=O)(=O)c1cc(Br)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CC1
InChIKey: BRGRVTXBZSDTQZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 525.85, ALogP 4.86, HBA 4, HBD 1, PSA 79.61, QED 0.5
Compound (SMILES): CS(=O)(=O)c1cc(Br)c2c(c1)c1c(n2Cc2ccc3ccc(Cl)cc3n2)C(CC(=O)O)CC1
InChIKey: BLCSPVPYFJDQID-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 547.86, ALogP 5.56, HBA 5, HBD 1, PSA 89.26, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)cc3)nc(COc3ccc(OCC(=O)O)c(C)c3)n2)cc1
InChIKey: OVPIQJYMFDLHTN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.52, ALogP 5.18, HBA 7, HBD 1, PSA 100, QED 0.33
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)cc(-c3ccc(OC(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: VUNLJZCICIDKRJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 592.49, ALogP 8.17, HBA 5, HBD 1, PSA 74.22, QED 0.19
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)O
InChIKey: REVAIOHTAHULEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.47, ALogP 7.2, HBA 5, HBD 1, PSA 81.54, QED 0.23
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3cccc(C(F)(F)F)c3)c2)ccc1OCC(=O)O
InChIKey: ZNQQCRTXGODSCB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 8.41, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): CCN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@]2(Cc2ccccc2)C1=O
InChIKey: UBEBVVBBTDUZKB-BTYSJIOQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 519.65, ALogP 2.1, HBA 6, HBD 2, PSA 117.33, QED 0.5
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(CO)CCCC1
InChIKey: VZOVKVCGZDERPK-TXEJJXNPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in Sprague-Dawley rat plasma
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 276.34, ALogP 0.29, HBA 5, HBD 2, PSA 100.15, QED 0.77
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(F)cc(F)cc21
InChIKey: BRIAEVLTRZHLAS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 389.83, ALogP 5.52, HBA 2, HBD 1, PSA 42.23, QED 0.64
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccccc21
InChIKey: AEIQZZAOZDLCSH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 353.85, ALogP 5.24, HBA 2, HBD 1, PSA 42.23, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: YPHVTYIAVCPMOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.52, ALogP 5.18, HBA 7, HBD 1, PSA 100, QED 0.33
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: SRWPNLNKDRQTGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.49, ALogP 8.29, HBA 4, HBD 1, PSA 64.99, QED 0.2
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC(C3)C1)C2
InChIKey: RJTYGLCTQWLNAN-MJOOJJJVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.42, ALogP 1.95, HBA 4, HBD 1, PSA 79.92, QED 0.86
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(C(=O)Nc3ccccc3)cccc21
InChIKey: LSPSJQUSSWRPTE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 472.97, ALogP 6.49, HBA 3, HBD 2, PSA 71.33, QED 0.34
Compound (SMILES): COc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: RYYBNANZDICNDH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.52, ALogP 7.4, HBA 4, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): COC(=O)C1=C(N2CCCC2)C2c3ccccc3SC12C(=O)OC
InChIKey: WEPFRJIQIIGTEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant in 293T cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.42, ALogP 2.32, HBA 6, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)nc(-c3ccc(OC(F)(F)F)cc3)n2)ccc1OCC(=O)O
InChIKey: SCUJVBGQGKKGBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.46, ALogP 6.96, HBA 7, HBD 1, PSA 100, QED 0.2
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccc(OC(F)(F)F)cc3)c(-c3ccc(OC(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: WXVKNMWJOXNNFD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 592.49, ALogP 8.17, HBA 5, HBD 1, PSA 74.22, QED 0.19
Compound (SMILES): Cc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: MDCHNYCJVBTPBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.52, ALogP 7.7, HBA 3, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cc(Br)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CC1
InChIKey: VKDNFCZYGKSEAL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 496.81, ALogP 5.01, HBA 4, HBD 1, PSA 76.37, QED 0.54
Compound (SMILES): CC(CCN1C(=O)c2ccccc2C1=O)(C(=O)O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: XSFJTFAYDHIPHP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 497.96, ALogP 4.31, HBA 5, HBD 1, PSA 108.82, QED 0.49
Compound (SMILES): Cc1cccc2[nH]c(C(=O)c3cc4cc(O)ccc4[nH]3)cc12
InChIKey: QNNCAUNEIPNZAQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 290.32, ALogP 3.89, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): Cc1ccc2[nH]c(C(=O)c3cc4cc(O)ccc4[nH]3)cc2c1
InChIKey: QEBXXGUIENLSMO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 290.32, ALogP 3.89, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): C=Cc1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3
InChIKey: RIKJRAMLNGTGHN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 443.95, ALogP 4.89, HBA 4, HBD 1, PSA 76.37, QED 0.59
Compound (SMILES): CC(CCN1Cc2ccccc2C1)(C(=O)O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: VBMFIGJMAPMVAU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.99, ALogP 5.03, HBA 4, HBD 1, PSA 74.68, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: BRPNMBTUBIMOLD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 479.51, ALogP 3.28, HBA 6, HBD 1, PSA 118.05, QED 0.49
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2=NNC(=O)[C@@]2(Cc2ccccc2)C1
InChIKey: FKOGOYQRCDITFG-ZBLYBZFDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 491.59, ALogP 1.37, HBA 6, HBD 3, PSA 126.12, QED 0.49
Compound (SMILES): N#Cc1ccc(N2CCN(c3ccc(S(=O)(=O)C(CCN4C(=O)c5ccccc5C4=O)C(=O)O)cc3)CC2)cc1
InChIKey: QRNDNIUBUODBRF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 558.62, ALogP 2.8, HBA 8, HBD 1, PSA 139.09, QED 0.41
Compound (SMILES): CN(CCc1cccs1)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: NKTMLMJWHNDQDF-VISBSAOHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 477.67, ALogP 4.66, HBA 4, HBD 1, PSA 66.64, QED 0.43
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: OIBWGGKYJHWGPB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 487.53, ALogP 3.31, HBA 5, HBD 1, PSA 108.82, QED 0.42
Compound (SMILES): Cc1ccc(C#Cc2ccc([S+]([O-])C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: FAMUHUCWJMEIBQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 471.53, ALogP 3.64, HBA 4, HBD 1, PSA 97.74, QED 0.34
Compound (SMILES): CS(=O)(=O)c1cc(C2CCCCC2)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CC1
InChIKey: ZNLLTPHWTFPWCF-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 500.06, ALogP 6.3, HBA 4, HBD 1, PSA 76.37, QED 0.43
Compound (SMILES): CS(=O)(=O)c1cc(C#N)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CC1
InChIKey: AZOCOBMVJZZNML-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 442.92, ALogP 4.12, HBA 5, HBD 1, PSA 100.16, QED 0.64
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccn(S(C)(=O)=O)c3)C[C@]21C
InChIKey: OJCWLYYKPBFNMR-WFOQEEKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 509.58, ALogP 2.02, HBA 10, HBD 0, PSA 135.04, QED 0.44
Compound (SMILES): COc1cccc(C#Cc2ccc(SC(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)c1
InChIKey: IAFQRNRIALQQBK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 471.53, ALogP 4.33, HBA 5, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)nc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)O
InChIKey: VQHXXVVACURCEZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.47, ALogP 7.2, HBA 5, HBD 1, PSA 81.54, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc(COc3ccc(OCC(=O)O)c(C)c3)cc2-c2ccc(OC)cc2)cc1
InChIKey: WEZWVTHGDNKJBD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.55, ALogP 6.39, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): O=Cc1cc(Br)ccc1O
InChIKey: MKKSTJKBKNCMRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in vitro with several o-vanillin derivatives to demonstrate selectivity of the derivatives for IRE-1 alpha. T1 RNase was assayed as follows. Five ul of a reaction mixture comprising 1x reaction buffer (5x reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water were added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution were added to test wells. Three ul of a 1/48,000 dilution of an approximately 200,000 U/ml RNase T1 (Worthington) preparation were added to each test well and to positive control wells (final concentration 49.5 pg/well). Negative control wells contained only reaction mixture and test compound. After spinning the plates at 1200 rpm for 30 seconds, 3 ul of the mini-XBP-1 mRNA stem-loop substrate described in Example 1 were added to each well of a control plate.
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 201.02, ALogP 1.97, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): CCCc1c(OCCCN(C)c2ccccc2)ccc2c(C(F)(F)F)noc12
InChIKey: FFEMTQPBRTULCE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 392.42, ALogP 5.7, HBA 4, HBD 0, PSA 38.5, QED 0.46
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: PNGBFYGVOOVAIY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 436.43, ALogP 5.4, HBA 5, HBD 1, PSA 75.8, QED 0.45
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: VPVFJCQJGDFRIA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.45, ALogP 5.85, HBA 5, HBD 1, PSA 77.49, QED 0.32
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)O
InChIKey: AVCPTPJWFBFSRA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.48, ALogP 7.8, HBA 4, HBD 1, PSA 68.65, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2c3c(c4cc(S(C)(=O)=O)cc(Br)c42)CCC3CC(=O)O)cc1
InChIKey: WTJBJWWHAGOADR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 540.46, ALogP 3.76, HBA 6, HBD 1, PSA 110.51, QED 0.51
Compound (SMILES): O=C(CC1CCN(C(=O)c2cccc(C#Cc3ccccn3)c2)CC1)Nc1ccccc1F
InChIKey: YQHKVGJQICUJMY-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of human NK2 receptor expressed in CHO cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 441.51, ALogP 4.5, HBA 3, HBD 1, PSA 62.3, QED 0.61
Compound (SMILES): CCCc1ccc(C#Cc2ccc(SC(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: BOVXSDPQKQCWHM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 483.59, ALogP 5.27, HBA 4, HBD 1, PSA 74.68, QED 0.27
Compound (SMILES): COc1ccc(C(=O)Cc2ccc(SC(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: WDCDJEJTWPFGEE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 489.55, ALogP 4.35, HBA 6, HBD 1, PSA 100.98, QED 0.26
Compound (SMILES): CCCc1c(OCCCOc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
InChIKey: FAYRZYDHLUVKKC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 471.86, ALogP 5.93, HBA 5, HBD 1, PSA 81.79, QED 0.37
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCN(C)C)CC4)c3Cl)c2n1
InChIKey: LUQLYWLWDJQOCA-VWLOTQADSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Activity at human B2 receptor transfected in CHO cells assessed as ability to antagonize BK-induced inositol-phosphate accumulation
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 693.7, ALogP 3.83, HBA 8, HBD 2, PSA 138.17, QED 0.29
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCN(C)C)CC4)c3Cl)c2n1
InChIKey: FWEDCBJKAGZGPE-SANMLTNESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Activity at human B2 receptor transfected in CHO cells assessed as ability to antagonize BK-induced inositol-phosphate accumulation
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 707.72, ALogP 4.13, HBA 8, HBD 2, PSA 138.17, QED 0.29
Compound (SMILES): Nc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1
InChIKey: OARXLGLBMAHALM-NRFANRHFSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 at 5 uM ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 409.49, ALogP 4.31, HBA 5, HBD 3, PSA 102.84, QED 0.39
Compound (SMILES): CN(CCc1ccccc1OCCO)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: WAMMBZKCAXKZKW-LZZUIANGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 531.7, ALogP 3.97, HBA 5, HBD 2, PSA 96.1, QED 0.33
Compound (SMILES): CCCc1c(OCCCOc2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: SYPXZIFSIJUYCS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 437.41, ALogP 5.27, HBA 5, HBD 1, PSA 81.79, QED 0.44
Compound (SMILES): CCCc1c(OCCCn2cnc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: GMKDRYOJWQXLTE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 461.44, ALogP 5.25, HBA 6, HBD 1, PSA 90.38, QED 0.34
Compound (SMILES): Nc1nccc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc12
InChIKey: OIOSZWHRMMGGEC-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 409.49, ALogP 4.31, HBA 5, HBD 3, PSA 102.84, QED 0.39
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnc(F)cc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: PQHAJHBMGVFBAP-NRFANRHFSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 at 5 uM ATP
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 412.47, ALogP 4.87, HBA 4, HBD 2, PSA 76.82, QED 0.39
Compound (SMILES): O=S(=O)(c1ccccc1-c1cccc2cccnc12)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: JFAGEIIMBOIGHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 492.59, ALogP 6.21, HBA 3, HBD 0, PSA 50.27, QED 0.32
Compound (SMILES): O=C(c1ccccc1F)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: MYAIOSJLOIUJFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.38, ALogP 4.59, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CC(=O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: YYVOCPXSWUYWAL-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 459.95, ALogP 4.45, HBA 5, HBD 1, PSA 93.44, QED 0.55
Compound (SMILES): O=C(c1cccc2cccnc12)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: PMBWRYROEYPVBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 380.44, ALogP 5, HBA 2, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4F)CC3)cccc12
InChIKey: ZRXBCXGGXCXHCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 394.43, ALogP 3.32, HBA 3, HBD 1, PSA 63.13, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: ARGKYIJYIOPUMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C
Measurement: Ki = 3785 nM (pChEMBL 5.420000076293945)
Descriptors: MW 384.42, ALogP 2.65, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CC(O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: ACIAOTYWHUSEBZ-AWKYBWMHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 461.97, ALogP 4.3, HBA 5, HBD 2, PSA 96.6, QED 0.57
Compound (SMILES): CC(C)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIKey: YNLWPJVDHZFCOY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 395.93, ALogP 6.36, HBA 2, HBD 1, PSA 42.23, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC(O)(CCc2ccc(F)cc2F)CC1
InChIKey: XWWMSPYJKMBSOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 399.43, ALogP 3.25, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): CSc1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIKey: CGSLOOCFBLEGKW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 399.94, ALogP 5.96, HBA 3, HBD 1, PSA 42.23, QED 0.54
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCCN(C)C)CC4)c3Cl)c2n1
InChIKey: ZKIUMEFJMSVDOZ-SANMLTNESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Activity at human B2 receptor transfected in CHO cells assessed as ability to antagonize BK-induced inositol-phosphate accumulation
Measurement: Kd = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 707.72, ALogP 4.22, HBA 8, HBD 2, PSA 138.17, QED 0.25
Compound (SMILES): C[S+]([O-])c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIKey: BRVYETPRGCQZJA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 415.94, ALogP 4.98, HBA 3, HBD 1, PSA 65.29, QED 0.6
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCCN(C)C)CC4)c3Cl)c2n1
InChIKey: JGUBUKWSOPEYMS-MHZLTWQESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Activity at human B2 receptor transfected in CHO cells assessed as ability to antagonize BK-induced inositol-phosphate accumulation
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 721.75, ALogP 4.52, HBA 8, HBD 2, PSA 138.17, QED 0.25
Compound (SMILES): Cc1ccc2cc(C(=O)c3cc4cc(O)ccc4[nH]3)[nH]c2c1
InChIKey: GLETYZBMSOVMET-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 290.32, ALogP 3.89, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): CCc1cccc2cc(C(=O)c3cc4cc(O)ccc4[nH]3)[nH]c12
InChIKey: HGCKYXAAMVCWOL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 304.35, ALogP 4.15, HBA 2, HBD 3, PSA 68.88, QED 0.5
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2cc(O)ccc2[nH]1
InChIKey: NIMIWWQLOGNYHD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 292.29, ALogP 3.29, HBA 3, HBD 4, PSA 89.11, QED 0.43
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cccc21
InChIKey: BTWTZWMDGIJYTQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 432.74, ALogP 6, HBA 2, HBD 1, PSA 42.23, QED 0.55
Compound (SMILES): C[C@H](c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCN2CCOCC2)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: TXTIZPFXYRRDES-CLYVBNDRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against wild type p53 MCF7 cell line
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 679.39, ALogP 5.8, HBA 5, HBD 1, PSA 79.11, QED 0.26
Compound (SMILES): COc1cccc2[nH]c(C(=O)c3cc4cc(O)ccc4[nH]3)cc12
InChIKey: WITFQONUDHDARX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 306.32, ALogP 3.59, HBA 3, HBD 3, PSA 78.11, QED 0.51
Compound (SMILES): COc1ccc2cc(C(=O)c3cc4cc(O)ccc4[nH]3)[nH]c2c1
InChIKey: PERVNWZNYWVYRN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 306.32, ALogP 3.59, HBA 3, HBD 3, PSA 78.11, QED 0.51
Compound (SMILES): C[S@@+]([O-])c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CCC3
InChIKey: BRVYETPRGCQZJA-WQIZZMQYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 415.94, ALogP 4.98, HBA 3, HBD 1, PSA 65.29, QED 0.6
Compound (SMILES): CS(=O)(=O)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIKey: LOFDECJHZOIDID-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 431.94, ALogP 4.64, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCc1cccs1
InChIKey: LRHAXAVCVRWWKU-PVBLUSGHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 491.7, ALogP 4.92, HBA 4, HBD 1, PSA 52.65, QED 0.39
Compound (SMILES): COc1cccc2cc(C(=O)c3cc4cc(O)ccc4[nH]3)[nH]c12
InChIKey: GVYNYFKEQPWOCQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 306.32, ALogP 3.59, HBA 3, HBD 3, PSA 78.11, QED 0.51
Compound (SMILES): O=C(O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)c(Cl)c(Cl)c1O
InChIKey: SMIZKRHOEQTUGE-LURJTMIESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Cytotoxicity against human Huh7 cell line containing HCV genotype 1b replicon
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.63, ALogP 2.59, HBA 4, HBD 2, PSA 94.91, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: NOEGDKHKBSNSLW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.49, ALogP 3.14, HBA 6, HBD 1, PSA 132.61, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: CLASZRHZKWOEPB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 463.51, ALogP 3.58, HBA 5, HBD 1, PSA 108.82, QED 0.54
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: XQDJISOXSDMORY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 495.58, ALogP 3.99, HBA 6, HBD 1, PSA 108.82, QED 0.37
Compound (SMILES): Cc1ccc(C#Cc2ccc(SC(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: KTYYQUGYTGYWLG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 455.54, ALogP 4.63, HBA 4, HBD 1, PSA 74.68, QED 0.33
Compound (SMILES): CCc1ccc(C#Cc2ccc(SC(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: PFPAVZNBPUOGBR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 469.56, ALogP 4.88, HBA 4, HBD 1, PSA 74.68, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIKey: GDSVOHILVQPEJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity against 5HT1A receptor by Gi-[35S]GTP-gamma-S binding assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.6, ALogP 2.83, HBA 5, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C
InChIKey: JSGMPWLDSQFOIU-YLKYAQCOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of proteasome
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 575.71, ALogP 0.8, HBA 8, HBD 6, PSA 202.94, QED 0.12
Compound (SMILES): O=C(O)Cc1ccc(SCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)c(Cl)c1
InChIKey: SZHPFMIWQSAUEO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.98, ALogP 9.63, HBA 2, HBD 1, PSA 37.3, QED 0.17