lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(Cn2cncc2CCCO)cc1
InChIKey: ACOYOVQVLSTOMH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 241.29, ALogP 1.73, HBA 4, HBD 1, PSA 61.84, QED 0.87
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccccc3)c3ccccc3)cccc2s1
InChIKey: OGMFURJUWYVEFV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 431.52, ALogP 5.55, HBA 5, HBD 3, PSA 97.43, QED 0.26
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)NCc3ccccc3)c3ccccc3)cccc2s1
InChIKey: LYTDWOOGBXMQGQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 445.54, ALogP 5.23, HBA 5, HBD 3, PSA 97.43, QED 0.26
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccccc3F)c3ccccc3)cccc2s1
InChIKey: JBMZFGZQZPOAGJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 449.51, ALogP 5.69, HBA 5, HBD 3, PSA 97.43, QED 0.25
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3cccc(F)c3)c3ccccc3)cccc2s1
InChIKey: NRJUHSKIBKTANM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 449.51, ALogP 5.69, HBA 5, HBD 3, PSA 97.43, QED 0.25
Compound (SMILES): Cc1ccc(COc2ccc(/C=C3\SC(O)=NC3=O)cc2)cc1
InChIKey: QRQFKWSDXNSVRG-YBEGLDIGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 727.9 nM (pChEMBL 6.139999866485596)
Descriptors: MW 325.39, ALogP 4.1, HBA 3, HBD 1, PSA 58.89, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)Cc2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIKey: YEDRBFDVJFLNJB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by time-dependent studies
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 429.4, ALogP 4.95, HBA 5, HBD 2, PSA 80.32, QED 0.43
Compound (SMILES): Nc1nc(N)c2c(CNc3cccc4cc5ccccc5cc34)coc2n1
InChIKey: DHFXXOXXHAZNIO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 355.4, ALogP 4.31, HBA 6, HBD 3, PSA 102.99, QED 0.42
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc4c(c3)Cc3ccccc3-4)coc2n1
InChIKey: ODAGVXOQWQWXRK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 343.39, ALogP 3.57, HBA 6, HBD 3, PSA 102.99, QED 0.46
Compound (SMILES): OCCCc1cncn1Cc1ccc(F)cc1
InChIKey: MTJKAAUUQRJJML-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 234.27, ALogP 2, HBA 3, HBD 1, PSA 38.05, QED 0.86
Compound (SMILES): OCCCc1cncn1Cc1ccc(Cl)cc1
InChIKey: OFJNDBDGVKNLNM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 250.73, ALogP 2.51, HBA 3, HBD 1, PSA 38.05, QED 0.89
Compound (SMILES): OCCCc1cncn1Cc1ccc(Br)cc1
InChIKey: HNOJMJNDVRPLSW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 295.18, ALogP 2.62, HBA 3, HBD 1, PSA 38.05, QED 0.92
Compound (SMILES): COc1ccc(Cn2cncc2CCCO)cc1
InChIKey: JXKOXHSAQGTKRS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 246.31, ALogP 1.86, HBA 4, HBD 1, PSA 47.28, QED 0.85
Compound (SMILES): N#Cc1ccc(Cn2cncc2-c2ccccc2)cc1
InChIKey: HPKNNFRLCPHIRD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 259.31, ALogP 3.47, HBA 3, HBD 0, PSA 41.61, QED 0.72
Compound (SMILES): Fc1ccc(Cn2cncc2-c2ccccc2)cc1
InChIKey: OLGSJJAJXFNAKF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 252.29, ALogP 3.74, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccc(F)cc3)c3ccccc3)cccc2s1
InChIKey: IOTRRXDZDXKPBV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 449.51, ALogP 5.69, HBA 5, HBD 3, PSA 97.43, QED 0.25
Compound (SMILES): Cc1ccccc1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: ABVQGTJUWOIMBS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 445.54, ALogP 5.86, HBA 5, HBD 3, PSA 97.43, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1
InChIKey: IEKKKOCYKOJJBP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 461.54, ALogP 5.56, HBA 6, HBD 3, PSA 106.66, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)OC[C@H](Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1
InChIKey: IEKKKOCYKOJJBP-NRFANRHFSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 461.54, ALogP 5.56, HBA 6, HBD 3, PSA 106.66, QED 0.24
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: FNRIRVWOQHFTMB-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.42, ALogP 4.91, HBA 4, HBD 2, PSA 79.29, QED 0.53
Compound (SMILES): CCn1c2ccccc2c2cc(NCc3coc4nc(N)nc(N)c34)ccc21
InChIKey: JKCQJYRGQDJDLA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.43, ALogP 4.13, HBA 7, HBD 3, PSA 107.92, QED 0.44
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc4c(c3)C(O)c3ccccc3-4)coc2n1
InChIKey: AVCHGHBDBVGAHD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 359.39, ALogP 3.06, HBA 7, HBD 4, PSA 123.22, QED 0.44
Compound (SMILES): CCn1c2ccccc2c2cc(N(C)Cc3coc4nc(N)nc(N)c34)ccc21
InChIKey: XXFANBSUUKPUGP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 386.46, ALogP 4.15, HBA 7, HBD 2, PSA 99.13, QED 0.48
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CSCCO)n2)cc1
InChIKey: CWYUCBLNLMTDMO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 291.38, ALogP 1.73, HBA 7, HBD 3, PSA 96.95, QED 0.7
Compound (SMILES): COc1ccc(CN2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: NDVIGXHZJAFVKL-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q3TRM4
Assay: Inhibition of NTE in mouse brain membrane
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 371.39, ALogP 2.92, HBA 6, HBD 0, PSA 85.15, QED 0.59
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIKey: YNBJZMXFNRSOBR-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q3TRM4
Assay: Inhibition of NTE in mouse brain membrane
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 417.47, ALogP 4.58, HBA 5, HBD 0, PSA 75.92, QED 0.45
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2-c2ccccc2)CC1
InChIKey: HYVKWQHADLGSOD-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q3TRM4
Assay: Inhibition of NTE in mouse brain membrane
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 417.47, ALogP 4.58, HBA 5, HBD 0, PSA 75.92, QED 0.45
Compound (SMILES): COc1cc(OCc2ccccc2)ccc1CN1CCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: KDNIASXXWANUBP-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q3TRM4
Assay: Inhibition of NTE in mouse brain membrane
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 477.52, ALogP 4.5, HBA 7, HBD 0, PSA 94.38, QED 0.35
Compound (SMILES): C[C@@H](Oc1ccc2ncc(/C=C/C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: OIOZTIQUNWLFQV-HVUAZKLTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.26, ALogP 5.32, HBA 3, HBD 1, PSA 65.21, QED 0.46
Compound (SMILES): C[C@@H](Oc1ccc2ncc(C3CC3C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: QACCVOJRKKIYFM-SFNBMPIDSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant PKCalpha by IMAP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.28, ALogP 5.41, HBA 3, HBD 1, PSA 65.21, QED 0.56
Compound (SMILES): Nc1c(C(=O)c2ccccc2)oc2ccc(Br)cc12
InChIKey: SBFAYONAJFSEPC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.15, ALogP 4.01, HBA 3, HBD 1, PSA 56.23, QED 0.73
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(-c3ccccc3)s2)CC1
InChIKey: URVANYBEDIYGPU-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q3TRM4
Assay: Inhibition of NTE in mouse brain membrane
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.49, ALogP 4.64, HBA 6, HBD 0, PSA 75.92, QED 0.44
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cc(-c3ccccc3)cs2)CC1
InChIKey: JWHHLEZEOPXNFF-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q3TRM4
Assay: Inhibition of NTE in mouse brain membrane
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 423.49, ALogP 4.64, HBA 6, HBD 0, PSA 75.92, QED 0.44
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(-c3ccccc3)o2)CC1
InChIKey: RHTPEZUUFRCUSM-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q3TRM4
Assay: Inhibition of NTE in mouse brain membrane
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 407.43, ALogP 4.17, HBA 6, HBD 0, PSA 89.06, QED 0.47
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cc(Br)ccc2O)CC1
InChIKey: ORPVSFVMKFPOEX-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q3TRM4
Assay: Inhibition of NTE in mouse brain membrane
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 436.26, ALogP 3.38, HBA 6, HBD 1, PSA 96.15, QED 0.58
Compound (SMILES): CCCCCc1cc2c(c([S+](C)[O-])c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: VUCUVJOFUNNEBZ-YSSRZBRDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 360.56, ALogP 5.77, HBA 2, HBD 0, PSA 32.29, QED 0.38
Compound (SMILES): COc1cccc2c1C[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C
InChIKey: UEAPAHNNFSZHMW-CQSZACIVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.37, ALogP 3.18, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1ccc2nc3[nH]nc(C)c3c(OC)c2c1
InChIKey: AWSLSQGTMWLKRH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AUR2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 243.27, ALogP 2.44, HBA 4, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(-c3ccccc3OC(F)(F)F)o2)CC1
InChIKey: NAAGZOQEUDWXRF-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q3TRM4
Assay: Inhibition of NTE in mouse brain membrane
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 491.42, ALogP 5.07, HBA 7, HBD 0, PSA 98.29, QED 0.35
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: QNYRAEKLMNDRFY-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q3TRM4
Assay: Inhibition of NTE in mouse brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.46, ALogP 4.7, HBA 6, HBD 0, PSA 85.15, QED 0.41
Compound (SMILES): Cc1ccc(Oc2cccc(CN3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)c2)cc1
InChIKey: PNDGXRXVUAOTAB-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q3TRM4
Assay: Inhibition of NTE in mouse brain membrane
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 447.49, ALogP 5.01, HBA 6, HBD 0, PSA 85.15, QED 0.39
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3ccccn3)c2)CC1
InChIKey: NWLAIESOUVEMID-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q3TRM4
Assay: Inhibition of NTE in mouse brain membrane
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 434.45, ALogP 4.1, HBA 7, HBD 0, PSA 98.04, QED 0.43
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(CC(=O)Nc5ccccc5)C(F)(F)F)cc4F)c3s2)c1
InChIKey: ZXXJTQRLPRCGMZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 555.56, ALogP 7, HBA 7, HBD 2, PSA 81.07, QED 0.2
Compound (SMILES): COc1ccccc1NC(=O)CC(Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1)C(F)(F)F
InChIKey: FVWWFRASLMZWEX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET in human A549 cells by wound healing assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 585.58, ALogP 7.01, HBA 8, HBD 2, PSA 90.3, QED 0.18
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(CC(=O)Nc5ccc(F)cc5)C(F)(F)F)cc4F)c3s2)c1
InChIKey: NQLLIQIRTXVXRX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET in human A549 cells by wound healing assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 573.55, ALogP 7.14, HBA 7, HBD 2, PSA 81.07, QED 0.19
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(CC(=O)Nc5ccc(F)cc5)C(F)(F)F)cc4)c3s2)c1
InChIKey: GNPAAWCPMQVWOZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET in human A549 cells by wound healing assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 555.56, ALogP 7, HBA 7, HBD 2, PSA 81.07, QED 0.2
Compound (SMILES): O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1
InChIKey: HUQKUJNSVHEHIH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Danio rerio
UniProt: A0A8M1PAD4
Assay: Inhibition of zebrafish embryo tyrosinase assessed as residual activity after 48 hrs
Measurement: IC50 = 90900 nM (pChEMBL 4.039999961853027)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): COc1ccc(Oc2cccc(CN3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)c2)cc1
InChIKey: SSRDUXSVIZJVGA-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q3TRM4
Assay: Inhibition of NTE in mouse brain membrane
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 463.49, ALogP 4.71, HBA 7, HBD 0, PSA 94.38, QED 0.37
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)CC1
InChIKey: NBDVCGACKSTXRD-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q3TRM4
Assay: Inhibition of NTE in mouse brain membrane
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 501.46, ALogP 5.72, HBA 6, HBD 0, PSA 85.15, QED 0.32
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3cc(Cl)cc(Cl)c3)c2)CC1
InChIKey: SKBPJYZOLUWFRB-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q3TRM4
Assay: Inhibition of NTE in mouse brain membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.35, ALogP 6.01, HBA 6, HBD 0, PSA 85.15, QED 0.3
Compound (SMILES): CC1=C(C(=O)N2CCCC2c2ccc(F)cc2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: LADJRPDOKVCQCG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 471.36, ALogP 5.98, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: MOOACFAVSYOZPW-RTWAWAEBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 599.42, ALogP 7.35, HBA 5, HBD 1, PSA 51.16, QED 0.27
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: QLHHRYZMBGPBJG-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110beta/p85alpha (unknown origin) using PIP2 as substrate measured after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.61, ALogP 3.47, HBA 9, HBD 2, PSA 115.66, QED 0.54
Compound (SMILES): CCc1nnn(-c2ccccc2)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: PAZOLTNDALKORT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human recombinant TGR5 receptor expressed in doxycycline-induced CHO cells assessed as cAMP accumulation after 30 mins by spectrophotometry
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 340.81, ALogP 3.76, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): Cc1cccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: ZSVRWYQPXDWCBM-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 by RNA-dependent DNA polymerase activity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.77, ALogP 2.53, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: LMBYMAOAEYOVJD-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 by RNA-dependent DNA polymerase activity assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 336.8, ALogP 2.84, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)cc1C
InChIKey: ZWVXEDURRJDRFT-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 by RNA-dependent DNA polymerase activity assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 336.8, ALogP 2.84, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): COc1cccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: DOISXLKSSWUGNW-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 by RNA-dependent DNA polymerase activity assay
Measurement: IC50 = 10920 nM (pChEMBL 4.960000038146973)
Descriptors: MW 338.77, ALogP 2.23, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1C
InChIKey: IZCPNKDVZIURPJ-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 by RNA-dependent DNA polymerase activity assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 364.85, ALogP 3.45, HBA 4, HBD 1, PSA 71.93, QED 0.76
Compound (SMILES): Cc1c(C)c(C)c(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c(C)c1C
InChIKey: QTFAFXQTVIFDBF-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 by RNA-dependent DNA polymerase activity assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 378.88, ALogP 3.76, HBA 4, HBD 1, PSA 71.93, QED 0.74
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c(C)c1
InChIKey: DTCDDPOBJLMFDD-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 by RNA-dependent DNA polymerase activity assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 350.83, ALogP 3.15, HBA 4, HBD 1, PSA 71.93, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3ccccc3)n2C)n(C)c1=O
InChIKey: LSJWXGMOPMJCHP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 300.32, ALogP 0.55, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: XCVMGVIPMZLFEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 334.76, ALogP 1.2, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3cccc(Br)c3)n2C)n(C)c1=O
InChIKey: UMXJQISLIGIYPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 379.21, ALogP 1.31, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3cccc(F)c3)n2C)n(C)c1=O
InChIKey: YAQZRUHNOYDFHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 318.31, ALogP 0.69, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3cccc(C(F)(F)F)c3)n2C)n(C)c1=O
InChIKey: MJKQEGLZEOPZNY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 368.31, ALogP 1.57, HBA 7, HBD 0, PSA 71.05, QED 0.7
Compound (SMILES): Cc1cccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: AFSVTGXZVYXITM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 314.35, ALogP 0.86, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)nc32)c1
InChIKey: WUEBMTNCIUQAAC-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 by RNA-dependent DNA polymerase activity assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 337.79, ALogP 2.23, HBA 5, HBD 1, PSA 84.82, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(=S)[nH]c3ccc(Cl)cc32)cc1C
InChIKey: XGUKQJNTBMFLGV-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 by RNA-dependent DNA polymerase activity assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 352.87, ALogP 4.21, HBA 4, HBD 1, PSA 54.86, QED 0.7
Compound (SMILES): CCCc1nc2ccc(C(=O)NC(CC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: JNILOFBNNHPODI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.66, ALogP 7.28, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): CCC(NC(=O)c1ccc2cc(C)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1)c1ccccc1
InChIKey: IYSIDRMGJXZLKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.61, ALogP 7.24, HBA 3, HBD 2, PSA 71.33, QED 0.23
Compound (SMILES): COc1cccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: SDEMBXFOALFRQD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.34, ALogP 0.56, HBA 8, HBD 0, PSA 80.28, QED 0.7
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: HGVVCSZODUSUMM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 453.45, ALogP 4.78, HBA 5, HBD 0, PSA 75.92, QED 0.41
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: PHOVIPPURLHZTI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Activity at human vasopressin V1a receptor expressed in CHO cells by NFAT-luciferase gene reporter assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 446.55, ALogP 6.59, HBA 2, HBD 1, PSA 49.41, QED 0.38
Compound (SMILES): CCC(NC(=O)c1ccc2c(c1)cc(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: CAEQBTDFYZGGNT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 502.61, ALogP 7.24, HBA 3, HBD 2, PSA 71.33, QED 0.23
Compound (SMILES): CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: GAGNYMUXGIUCTR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of radiolabeled GW-2433 from human PPARdelta ligand binding domain expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.64, ALogP 7.55, HBA 3, HBD 2, PSA 71.33, QED 0.22
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3)cc12
InChIKey: HOWMTYZTQKZIEQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.59, ALogP 6.6, HBA 3, HBD 2, PSA 71.33, QED 0.27
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: COUYJEVMBVSIHV-SFHVURJKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.45, ALogP 2.38, HBA 6, HBD 4, PSA 100.05, QED 0.58
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCCCc3ccccc3)cc12
InChIKey: CBRDFXWDCHPLBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.64, ALogP 7.03, HBA 3, HBD 2, PSA 71.33, QED 0.21
Compound (SMILES): CCC(NC(=O)c1ccc2c(c1)c(SC)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: CDIKORAYWDUOQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.71, ALogP 7.97, HBA 4, HBD 2, PSA 71.33, QED 0.18
Compound (SMILES): CCC(C(=O)Nc1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: LZKKDOUXFIOQEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ((5-{4-[Methyl-pyridin-2yl-amino)-ethoxy]-benzyl}-thiazolidine-2,4-dione) from human PPARgamma ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 516.64, ALogP 7.8, HBA 3, HBD 2, PSA 71.33, QED 0.22
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: ADFLVKAWSSGDBU-ZDUSSCGKSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFtase in human KB cells assessed as [14C]glycine incorporation in to [14C]FGAR in folate free RPMI medium with 2 nM LCV by in-situassay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): Nc1nc2[nH]c(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: NDMAMOPJTVHRPP-AWEZNQCLSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFtase in human KB cells assessed as [14C]glycine incorporation in to [14C]FGAR in folate free RPMI medium with 2 nM LCV by in-situassay
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 475.53, ALogP 1.9, HBA 7, HBD 6, PSA 191.26, QED 0.21
Compound (SMILES): COc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: KXOGXZAXERYOTC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.26, ALogP 2.05, HBA 4, HBD 1, PSA 69.39, QED 0.67
Compound (SMILES): CCCc1cc2cc(NC(=O)C(CC)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: WRKLSZQCSKSDIC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ((5-{4-[Methyl-pyridin-2yl-amino)-ethoxy]-benzyl}-thiazolidine-2,4-dione) from human PPARgamma ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 530.67, ALogP 8.14, HBA 3, HBD 2, PSA 71.33, QED 0.19
Compound (SMILES): CCCc1c(SC)c2cc(NC(=O)C(CC)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: YWRCLPWCJQIOPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.76, ALogP 8.86, HBA 4, HBD 2, PSA 71.33, QED 0.15
Compound (SMILES): CCCc1c(SC)c2ccc(NC(=O)C(CC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ZMGXUFQMCWERPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ((5-{4-[Methyl-pyridin-2yl-amino)-ethoxy]-benzyl}-thiazolidine-2,4-dione) from human PPARgamma ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 576.76, ALogP 8.86, HBA 4, HBD 2, PSA 71.33, QED 0.15
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1c(Br)cnn1C
InChIKey: OLSNXEOXWIBURX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]DOI from rat recombinant 5HT2A receptor by scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.71, ALogP 5.16, HBA 4, HBD 2, PSA 68.18, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1c(Br)cnn1C
InChIKey: MUUOYNXCYHNXFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]DOI from rat recombinant 5HT2A receptor by scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.25, ALogP 4.64, HBA 4, HBD 2, PSA 68.18, QED 0.65
Compound (SMILES): CCCN(CCN1CCN(c2ccnc3c(O)cccc23)CC1)C1CCc2c(O)cccc2C1
InChIKey: SWEZRIWMOXWKPT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from cloned dopamine D3 receptor expressed in HEK cells
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 460.62, ALogP 4.04, HBA 6, HBD 2, PSA 63.07, QED 0.55
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4cccnc4)cc32)[nH]1
InChIKey: BHEHWPCMASWZFW-YVLHZVERSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 315.38, ALogP 4.19, HBA 2, HBD 2, PSA 57.78, QED 0.7
Compound (SMILES): Cc1[nH]c2nc(N)nc(N)c2c1Sc1cccc2c1CCCC2
InChIKey: WVNWHJPSOSWAIP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.44, ALogP 3.46, HBA 5, HBD 3, PSA 93.61, QED 0.67
Compound (SMILES): Cc1[nH]c2nc(N)nc(N)c2c1Sc1ccc(Cl)cc1
InChIKey: SYAUTGAAPMIURX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 305.79, ALogP 3.24, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): Cc1[nH]c2nc(N)nc(N)c2c1Sc1ccc2c(c1)CCCC2
InChIKey: BGAPKKDCEBLISH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 325.44, ALogP 3.46, HBA 5, HBD 3, PSA 93.61, QED 0.67
Compound (SMILES): Cc1[nH]c2nc(N)nc(N)c2c1Sc1cccc(Cl)c1
InChIKey: BFFZZCHXDAGWKT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 305.79, ALogP 3.24, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): COc1cc(/C=C2\SC(=N)NC2=O)ccc1OCCCOc1cc(C)cc(C)c1
InChIKey: WYNQMPRRXLNUQG-MOSHPQCFSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of InsR
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 412.51, ALogP 4.3, HBA 6, HBD 2, PSA 80.64, QED 0.5
Compound (SMILES): CCCN(CCN1CCN(c2ccnc3c(O)cccc23)CC1)C1CCc2ccc(O)cc2C1
InChIKey: XNAZWCRZSGGAMO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from cloned dopamine D3 receptor expressed in HEK cells
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 460.62, ALogP 4.04, HBA 6, HBD 2, PSA 63.07, QED 0.55
Compound (SMILES): CC(C)(C)c1cc2c(OCC(=O)O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)C2
InChIKey: ZETVCUDJYLSJEM-UHFFFAOYSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of human rhodamine-labelled soluble CD69 by standard plate inhibition assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 881.07, ALogP 9.41, HBA 8, HBD 4, PSA 186.12, QED 0.09
Compound (SMILES): O=C(O)COc1c2cccc1Sc1cccc(c1OCC(=O)O)Sc1cccc(c1OCC(=O)O)Sc1cccc(c1OCC(=O)O)S2
InChIKey: SECUQCUBHXCQEA-UHFFFAOYSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of human rhodamine-labelled soluble CD69 by standard plate inhibition assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 728.8, ALogP 6.46, HBA 12, HBD 4, PSA 186.12, QED 0.11
Compound (SMILES): O=C(O)COc1cc2cc(c1)Cc1cccc(c1OCC(=O)O)Cc1cc(cc(OCC(=O)O)c1)Cc1cccc(c1OCC(=O)O)C2
InChIKey: LTFQOZCCOWYXMT-UHFFFAOYSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of human rhodamine-labelled soluble CD69 by standard plate inhibition assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 656.64, ALogP 4.22, HBA 8, HBD 4, PSA 186.12, QED 0.15
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(N)cc32)[nH]1
InChIKey: XYONNOXYJMPBMA-GHXNOFRVSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 253.31, ALogP 2.71, HBA 2, HBD 3, PSA 70.91, QED 0.54
Compound (SMILES): Cc1[nH]c2nc(N)nc(N)c2c1Sc1ccc(Cl)cc1Cl
InChIKey: UEHPPVRTIBYAFR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 340.24, ALogP 3.89, HBA 5, HBD 3, PSA 93.61, QED 0.66
Compound (SMILES): COc1cc(CCCc2c[nH]c3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: LBMNCCGEGLXNGB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 357.41, ALogP 2.32, HBA 7, HBD 3, PSA 121.3, QED 0.59
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N1CC(C)(C)c2cccc(F)c21.Cl
InChIKey: YZJOPQCWTRXOHP-URBRKQAFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in CHO cells
Measurement: IC50 = 20927 nM (pChEMBL 4.679999828338623)
Descriptors: MW 328.43, ALogP 3.24, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC(C)(C)c2cccc(F)c21.Cl
InChIKey: QZVQFWATMTZJGK-URBRKQAFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in CHO cells
Measurement: IC50 = 22834 nM (pChEMBL 4.639999866485596)
Descriptors: MW 346.42, ALogP 3.38, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CCSCC)c1=O
InChIKey: MVVWCXJLPQXNJG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells by microplate beta scintillation counter
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 358.47, ALogP 2.72, HBA 6, HBD 1, PSA 72.68, QED 0.66
Compound (SMILES): CC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1
InChIKey: CQWBHMMWZICZRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of cABL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 0.5, HBA 7, HBD 2, PSA 119.03, QED 0.81
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)c4ccccc4)CC3)ncc1CC2
InChIKey: DIASEXMEBNQQHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of cABL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 1.79, HBA 7, HBD 2, PSA 119.03, QED 0.65
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JCEFNPWMPAOQID-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02641
Assay: Antagonist activity at alpha1C/alpha2delta/beta1b L-type calcium channel (unknown origin) expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 528.62, ALogP 7.16, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N(C)C)c3ccccc13)C(=O)N2
InChIKey: ZGNHCIFASHEGAU-AQTBWJFISA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 328.42, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): Nc1nc(N)c2c(CCCc3cccc4c3CCCC4)c[nH]c2n1
InChIKey: PBUYUKSADBOLGT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 321.43, ALogP 3.18, HBA 4, HBD 3, PSA 93.61, QED 0.69
Compound (SMILES): Nc1nc(N)c2c(CCCc3ccc4c(c3)CCCC4)c[nH]c2n1
InChIKey: NWNUBPRJQGMNTL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 321.43, ALogP 3.18, HBA 4, HBD 3, PSA 93.61, QED 0.69
Compound (SMILES): Nc1nc(N)c2c(CCCc3ccccc3)c[nH]c2n1
InChIKey: BIVQLAFMRORPJB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 267.34, ALogP 2.3, HBA 4, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): O=C1CSC(c2ccccc2)CN1
InChIKey: RTCSYBNOEYGSSX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by spectrophotometrically
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 193.27, ALogP 1.59, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): COc1ccc(C2CNC(=O)CS2)cc1
InChIKey: KTKPTOSTWLGTNI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by spectrophotometrically
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 223.3, ALogP 1.6, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCOc1ccc(C2CNC(=O)CS2)cc1
InChIKey: CBRYZPDPVZGCMA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by spectrophotometrically
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 237.32, ALogP 1.99, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCOc1ccc(C2CNC(=O)CS2)cc1
InChIKey: WOEGUBDEEHNIKD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by spectrophotometrically
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.35, ALogP 2.38, HBA 3, HBD 1, PSA 38.33, QED 0.89