lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Cl)c(OCCCN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: YDTUAGVDOJNKMO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 527.99, ALogP 4.68, HBA 8, HBD 4, PSA 130.42, QED 0.21
Compound (SMILES): COc1ccc(CCCN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: IHYLDWZRFWDOLG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 477.54, ALogP 4.19, HBA 7, HBD 4, PSA 121.19, QED 0.27
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: WHVFDYQCAMPLMS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.55, ALogP 3.14, HBA 8, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): CCN(C)CC(=O)N1CCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)cc21
InChIKey: BYCKMIYPESNKTL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 532.58, ALogP 3.53, HBA 8, HBD 4, PSA 141.5, QED 0.26
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)OC)CC2
InChIKey: GULNVBIIVHJZFA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 534.55, ALogP 3.07, HBA 9, HBD 4, PSA 150.73, QED 0.24
Compound (SMILES): CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
InChIKey: HZTYDQRUAWIZRE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 532.58, ALogP 3.4, HBA 8, HBD 4, PSA 127.51, QED 0.27
Compound (SMILES): Cc1nc2sc3c(N)ncnc3c2c2c1CCCC2
InChIKey: MVWPGFJRLPTZQJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 270.36, ALogP 3.01, HBA 5, HBD 1, PSA 64.69, QED 0.68
Compound (SMILES): CCc1c(C)nc2sc3c(N)ncnc3c2c1C
InChIKey: YBUNMPDOPJOUFZ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 258.35, ALogP 3, HBA 5, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): Cc1c2c(nc3sc4c(N)ncnc4c13)CCCC2
InChIKey: GUDXENVGLUFJOJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 270.36, ALogP 3.01, HBA 5, HBD 1, PSA 64.69, QED 0.68
Compound (SMILES): C=CCc1c(C)nc2sc3c(N)ncnc3c2c1C
InChIKey: FZSWHGABTFOPJB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 270.36, ALogP 3.17, HBA 5, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): Cc1nc2sc3c(N)ncnc3c2c2c1CCC2
InChIKey: YMPQZSPOMNODPH-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 256.33, ALogP 2.62, HBA 5, HBD 1, PSA 64.69, QED 0.67
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5C[C@@H](C)NC[C@@H]5C)c4)CC3)cccc2n1
InChIKey: CRZGBJLCKBZNIK-RPWUZVMVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 472.68, ALogP 5.06, HBA 5, HBD 1, PSA 40.63, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN(C)CC5)c4)CC3)cccc2n1
InChIKey: IKXHHGPRLBEKBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 458.65, ALogP 4.63, HBA 5, HBD 0, PSA 31.84, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN(C)C(=O)C5)c4)CC3)cccc2n1
InChIKey: APIPZKSNAUJHEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.63, ALogP 4.16, HBA 5, HBD 0, PSA 48.91, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN(C)CC5=O)c4)CC3)cccc2n1
InChIKey: YSVUERNNHNURMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.63, ALogP 4.16, HBA 5, HBD 0, PSA 48.91, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(-c5ccccc5)c4)CC3)cccc2n1
InChIKey: VGRLMXIRSMLELB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.6, ALogP 6.54, HBA 3, HBD 0, PSA 25.36, QED 0.33
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(-c5ccoc5)c4)CC3)cccc2n1
InChIKey: STBMJTIPGVULBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 426.56, ALogP 6.14, HBA 4, HBD 0, PSA 38.5, QED 0.36
Compound (SMILES): O=c1sn(-c2ccccc2)c(=O)n1CCCl
InChIKey: MDRFYHOTHUYSQL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by Z'-LYTE kinase assay
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 256.71, ALogP 1.3, HBA 5, HBD 0, PSA 44, QED 0.78
Compound (SMILES): CCOC(=O)Cn1sc(=O)n(-c2cccc(C(=O)OCC)c2)c1=O
InChIKey: KYVDZJGBGUEPQR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by Z'-LYTE kinase assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 352.37, ALogP 0.8, HBA 9, HBD 0, PSA 96.6, QED 0.71
Compound (SMILES): CCOC(=O)Cn1sc(=O)n(-c2ccc(C(=O)OCC)cc2)c1=O
InChIKey: RYEDSDSDPDDTAL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by Z'-LYTE kinase assay
Measurement: IC50 = 1012 nM (pChEMBL 6)
Descriptors: MW 352.37, ALogP 0.8, HBA 9, HBD 0, PSA 96.6, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3F)cn2)c2ccc(OC)nc2)cc1
InChIKey: DKPKYJWPTURBIV-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human recombinant oxytocin receptor expressed in CHO cells by fluorescence polarization assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 479.53, ALogP 4.7, HBA 6, HBD 0, PSA 81.62, QED 0.36
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N(Cc2ccc(-c3ccccc3C)cn2)c2ccc(OC)nc2)c1
InChIKey: BPXNOWQWXUQATD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human recombinant oxytocin receptor expressed in CHO cells by fluorescence polarization assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 505.6, ALogP 4.87, HBA 7, HBD 0, PSA 90.85, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3C)cn2)c2ccc(OC)nc2)c(OC)c1
InChIKey: ZXGJJZIRULRQCO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human recombinant oxytocin receptor expressed in CHO cells by fluorescence polarization assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 505.6, ALogP 4.87, HBA 7, HBD 0, PSA 90.85, QED 0.32
Compound (SMILES): COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2ccccn2)cn1
InChIKey: KGMAJNOKXWYORJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human recombinant oxytocin receptor expressed in CHO cells by fluorescence polarization assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.53, ALogP 4.25, HBA 6, HBD 0, PSA 85.28, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(N)=O)c2cc[nH]c2n1
InChIKey: IBROMPXLFSIBRF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 518.6, ALogP 4.22, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cc(F)ccc2C(N)=O)c2cc[nH]c2n1
InChIKey: NSJFKRFDKHDDIJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 518.6, ALogP 4.22, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)c(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: QYJJQYYMVLXSDU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 536.59, ALogP 4.36, HBA 8, HBD 4, PSA 124.43, QED 0.26
Compound (SMILES): CNC(=O)c1cscc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
InChIKey: ZSGVMFHELQQOIX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 520.62, ALogP 3.33, HBA 9, HBD 4, PSA 127.51, QED 0.28
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccoc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: CPFRXSGEPFEUFG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 490.52, ALogP 2.6, HBA 9, HBD 4, PSA 154.64, QED 0.29
Compound (SMILES): O=C(c1ccc2ccccc2c1)C1NS(=O)(=O)c2ccc(Cl)cc2S1
InChIKey: FARANSPYYSFHIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.89, ALogP 4.09, HBA 4, HBD 1, PSA 63.24, QED 0.67
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)C1NS(=O)(=O)c2ccccc2S1
InChIKey: OVOQEXNDAKQWQS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 374.27, ALogP 3.59, HBA 4, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-TUFGIGEDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.4, ALogP 3.16, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2O)nnn1Cc1ccccc1O
InChIKey: MNYPWFFPPJTNAA-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62976
Assay: Activation of BK channel in Wistar rat thoracic aorta assessed as relaxation of KCl-induced contraction
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 324.34, ALogP 2.3, HBA 6, HBD 3, PSA 100.27, QED 0.64
Compound (SMILES): O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.16, ALogP -3.49, HBA 6, HBD 6, PSA 138.45, QED 0.27
Compound (SMILES): Clc1nc2ccccc2nc1Cl
InChIKey: SPSSDDOTEZKOOV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 199.04, ALogP 2.94, HBA 2, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): O=C(CCc1ccc([N+](=O)[O-])cc1)N[C@H]1CCOC1=O
InChIKey: ZDLUJCXPYPMMQL-NSHDSACASA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 278.26, ALogP 0.96, HBA 5, HBD 1, PSA 98.54, QED 0.49
Compound (SMILES): O=C(CCc1cccc([N+](=O)[O-])c1)N[C@H]1CCOC1=O
InChIKey: PHYWUSQUBAKQHX-NSHDSACASA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 278.26, ALogP 0.96, HBA 5, HBD 1, PSA 98.54, QED 0.49
Compound (SMILES): O=C(CCc1ccc2c(c1)OCO2)N[C@H]1CCOC1=O
InChIKey: CDKJYWYUFZCHBG-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Agonist activity at Vibrio fischeri ES114 LuxR receptor by luciferase reporter gene assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 277.28, ALogP 0.78, HBA 5, HBD 1, PSA 73.86, QED 0.82
Compound (SMILES): CCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChIKey: YRYOXRMDHALAFL-QMMMGPOBSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of LasR in Pseudomonas aeruginosa PAO-JP2 harboring plasI-LVAgfp incubated for 6 hrs by fluorescence method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 213.23, ALogP 0.18, HBA 4, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): CCCCOc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIKey: BZKBCQPMNSJNSW-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.86, ALogP 5.95, HBA 3, HBD 1, PSA 59.42, QED 0.51
Compound (SMILES): CCCOc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIKey: ZOANRRBZPHBVOK-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.83, ALogP 5.56, HBA 3, HBD 1, PSA 59.42, QED 0.62
Compound (SMILES): O=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCC2CCCC2)n1.[Na+]
InChIKey: QMRPQWHBJFMUFD-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 407.9, ALogP 6.34, HBA 3, HBD 1, PSA 59.42, QED 0.52
Compound (SMILES): COCOc1ccccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
InChIKey: STORNBJJSZOHAD-KRWDZBQOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 412.44, ALogP 1.41, HBA 6, HBD 2, PSA 124.79, QED 0.31
Compound (SMILES): O=C(CCC(=O)c1ccccc1O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: HNCVGLJEBYHFLG-QFIPXVFZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 13840 nM (pChEMBL 4.860000133514404)
Descriptors: MW 458.51, ALogP 2.97, HBA 5, HBD 3, PSA 112.57, QED 0.3
Compound (SMILES): COc1ccc(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)c(OC)c1
InChIKey: GUQWJWOVXNHAAT-DEOSSOPVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 502.57, ALogP 3.28, HBA 6, HBD 2, PSA 110.8, QED 0.27
Compound (SMILES): COc1ccc(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)c(OC)c1
InChIKey: GBMWQIIKRKZJMO-KRWDZBQOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 412.44, ALogP 1.45, HBA 6, HBD 2, PSA 124.79, QED 0.43
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C(C)=O)CC4)cc2)CC3)cc1
InChIKey: RBSHEHIFNTZEKI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 469.46, ALogP 4.72, HBA 5, HBD 0, PSA 64.43, QED 0.54
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(C(C)=O)CC4)cc2)CC3)cc1
InChIKey: JODUKPWAQXFJJC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 444.49, ALogP 2.8, HBA 6, HBD 1, PSA 107.52, QED 0.63
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CS(C)(=O)=O)CC4)cc2)CC3)cc1
InChIKey: AGYMNOAMYXYEDP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 519.55, ALogP 4.18, HBA 6, HBD 0, PSA 81.5, QED 0.49
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(CS(C)(=O)=O)CC4)cc2)CC3)cc1
InChIKey: AYSPBVCSXJDUNN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 494.57, ALogP 2.26, HBA 7, HBD 1, PSA 124.59, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(C#Cc2ccc(C(=O)O)cc2)cc1
InChIKey: ODGSTXCQFQIDED-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Activity at human RARalpha ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 278.35, ALogP 4.08, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(C#Cc2ccc(-c3noc(=O)[nH]3)cc2)cc1
InChIKey: GPGOTYXSTNCOBN-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Activity at human RARalpha ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.38, ALogP 3.73, HBA 3, HBD 1, PSA 58.89, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C#Cc2cccc(-c3noc(=O)[nH]3)c2)cc1
InChIKey: AADHLRRKRYIBSN-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Activity at human RARalpha ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.38, ALogP 3.73, HBA 3, HBD 1, PSA 58.89, QED 0.7
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: OQVLOWLEEHYBJH-UHFFFAOYSA-N
Target: Cellular retinoic acid-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29373
Assay: Displacement of DC271 from CRABP2 (unknown origin) by fluorescence assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 332.44, ALogP 5.13, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C#Cc3ccc(-c4noc(=O)[nH]4)cc3)ccc21
InChIKey: XLEZJKPLVACZAN-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Activity at human RARalpha ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.47, ALogP 4.78, HBA 3, HBD 1, PSA 58.89, QED 0.63
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccc5[nH]c(=O)[nH]c5c4)c3n2)CC1
InChIKey: SAWILEAWPGPJKO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 428.42, ALogP 3.24, HBA 5, HBD 2, PSA 80.91, QED 0.51
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccc5c(c4)CC(=O)N5)c3n2)CC1
InChIKey: WGKKOKISKNKUQW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 427.43, ALogP 3.56, HBA 5, HBD 1, PSA 61.36, QED 0.68
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccc5c(c4)CC(=O)N5C)c3n2)CC1
InChIKey: YYNGKDXQCVGCCA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 441.46, ALogP 3.59, HBA 5, HBD 0, PSA 52.57, QED 0.61
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(Nc4ccccc4)c3n2)CC1
InChIKey: QTOWTNATYRZCCM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 387.41, ALogP 4.14, HBA 5, HBD 1, PSA 44.29, QED 0.73
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2O)nnn1Cc1ccccc1O
InChIKey: MCRXCVLKEGSZPJ-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62976
Assay: Activation of BK channel in Wistar rat thoracic aorta assessed as relaxation of KCl-induced contraction
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 338.37, ALogP 1.98, HBA 6, HBD 3, PSA 100.27, QED 0.66
Compound (SMILES): COCOc1cc(OC)ccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: OIUWDMOSKOGIMQ-VWLOTQADSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 532.59, ALogP 3.25, HBA 7, HBD 2, PSA 120.03, QED 0.18
Compound (SMILES): COCOc1cc(OC)ccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
InChIKey: XKLJOWJKMRSCSS-SFHVURJKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 442.47, ALogP 1.42, HBA 7, HBD 2, PSA 134.02, QED 0.27
Compound (SMILES): O=C(CCC(=O)c1ccc(O)cc1O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: NGBZZEBKAINTJC-QFIPXVFZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 474.51, ALogP 2.67, HBA 6, HBD 4, PSA 132.8, QED 0.25
Compound (SMILES): COc1ccc(OC)c(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)c1
InChIKey: SZGIXOFQISQHJZ-DEOSSOPVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 502.57, ALogP 3.28, HBA 6, HBD 2, PSA 110.8, QED 0.27
Compound (SMILES): COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(CS(C)(=O)=O)CC4)cc2)CC3)cc1
InChIKey: MUCLFTMUJXNJRX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 476.56, ALogP 3.03, HBA 7, HBD 0, PSA 105.29, QED 0.54
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CC(N)=O)CC4)cc2)CC3)cc1
InChIKey: DLDUFCSSPIXLKT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 484.48, ALogP 4.01, HBA 5, HBD 1, PSA 90.45, QED 0.57
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(CC(N)=O)CC4)cc2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: YZHCTWRXJNENTL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 459.51, ALogP 2.09, HBA 6, HBD 2, PSA 133.54, QED 0.56
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(N(C)CCO)CC4)cc2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: VCJUQBHOJOLUBA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 475.55, ALogP 2.1, HBA 7, HBD 2, PSA 113.92, QED 0.52
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C#Cc3cccc(-c4noc(=O)[nH]4)c3)ccc21
InChIKey: JAXNFXXLIWESFR-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Activity at human RARalpha ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.47, ALogP 4.78, HBA 3, HBD 1, PSA 58.89, QED 0.63
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(-c4noc(=O)[nH]4)cc3)ccc21
InChIKey: CYYUVCTYGGLIIB-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Activity at human RARalpha ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 391.47, ALogP 4.63, HBA 4, HBD 2, PSA 87.99, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIKey: OGQICQVSFDPSEI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.47, ALogP 4.43, HBA 4, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4ccccc4)c3n2)CC1
InChIKey: LDIBKYHIAQCKBK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.44, ALogP 4.01, HBA 5, HBD 1, PSA 44.29, QED 0.72
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCCc4ccccc4)c3n2)CC1
InChIKey: OCRHDGXWCASCCR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 415.46, ALogP 4.06, HBA 5, HBD 1, PSA 44.29, QED 0.68
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3n2)CC1
InChIKey: TUTMGFOSDQPABL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.43, ALogP 3.92, HBA 7, HBD 1, PSA 87.43, QED 0.47
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4ccccc4[N+](=O)[O-])c3n2)CC1
InChIKey: PZFVMYNIJWGHAE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 446.43, ALogP 3.92, HBA 7, HBD 1, PSA 87.43, QED 0.47
Compound (SMILES): COc1c(C)ncc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIKey: JDPCJGZBFZJXTQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 assessed as Her2 degradation by cell based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 318.77, ALogP 2.13, HBA 7, HBD 1, PSA 91.74, QED 0.74
Compound (SMILES): COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIKey: QULDDKSCVCJTPV-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from recombinant human Trap-1 after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 318.77, ALogP 2.13, HBA 7, HBD 1, PSA 91.74, QED 0.74
Compound (SMILES): COc1ccc(OC)c(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)c1
InChIKey: LFVRPJOMCAYKBG-KRWDZBQOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 412.44, ALogP 1.45, HBA 6, HBD 2, PSA 124.79, QED 0.43
Compound (SMILES): CNCC1(c2ccc(N3CCC4C(S(C)(=O)=O)=NN(c5ccc(OC)cc5)C4C3=O)cc2)CC1
InChIKey: QEGUWDCBAMUNMT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 482.61, ALogP 2.55, HBA 7, HBD 1, PSA 91.31, QED 0.68
Compound (SMILES): CNCC1(c2ccc(N3CCc4c(C(N)=O)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1
InChIKey: GXFDTYKWAIFLIR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 445.52, ALogP 2.43, HBA 6, HBD 2, PSA 102.48, QED 0.58
Compound (SMILES): CNCC1(c2ccc(N3CCc4c(C#N)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1
InChIKey: BDUIPRZETCZQER-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 427.51, ALogP 3.21, HBA 6, HBD 1, PSA 83.18, QED 0.65
Compound (SMILES): CNc1nc(-c2ccco2)c(C(=O)c2ccccc2)s1
InChIKey: VVCBHFZICJIYTO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 284.34, ALogP 3.68, HBA 5, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): CC(C)CNc1nc(-c2ccco2)c(C(=O)c2ccccc2)s1
InChIKey: MYVPXLHJBRJPSV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 326.42, ALogP 4.7, HBA 5, HBD 1, PSA 55.13, QED 0.67
Compound (SMILES): COCCNc1nc(-c2ccco2)c(C(=O)c2ccccc2)s1
InChIKey: KWZVOZYJVSTZBL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 328.39, ALogP 3.69, HBA 6, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): COC(C)CNc1nc(-c2ccco2)c(C(=O)c2ccccc2)s1
InChIKey: LCQMEUVWVNWEOX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 342.42, ALogP 4.08, HBA 6, HBD 1, PSA 64.36, QED 0.66
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccco2)c(C(=O)c2ccccc2)s1
InChIKey: QCWIIINNGDMPMR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 355.42, ALogP 3.18, HBA 6, HBD 2, PSA 84.23, QED 0.5
Compound (SMILES): CC(=O)N1CCC(Nc2nc(-c3ccco3)c(C(=O)c3ccccc3)s2)CC1
InChIKey: IOGXGBJVAXMMAH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 395.48, ALogP 4.06, HBA 6, HBD 1, PSA 75.44, QED 0.66
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4ccc([N+](=O)[O-])cc4)c3n2)CC1
InChIKey: IGRZKHDBESHLNL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 446.43, ALogP 3.92, HBA 7, HBD 1, PSA 87.43, QED 0.47
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(OCc4cccc([N+](=O)[O-])c4)c3n2)CC1
InChIKey: JJFOOFWKIJYIQQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 447.42, ALogP 3.89, HBA 7, HBD 0, PSA 84.63, QED 0.43
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3n2)CC1
InChIKey: LCRYDJIBUIVTFD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 496.47, ALogP 3.11, HBA 8, HBD 1, PSA 121.57, QED 0.42
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(C(N)=O)c4)c3n2)CC1
InChIKey: JBNUKLBDKPICFH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 444.46, ALogP 3.11, HBA 6, HBD 2, PSA 87.38, QED 0.63
Compound (SMILES): COc1ccc(C2=NCCN2)cc1OC
InChIKey: NXHHUAOYFMCRFK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Binding affinity to MAOA imidazoline binding site in rat brain mitochondrial homogenate assessed as 4-hydroxyquinoline production by spectrophotometry
Measurement: Ki = 13570 nM (pChEMBL 4.869999885559082)
Descriptors: MW 206.24, ALogP 1.05, HBA 4, HBD 1, PSA 42.85, QED 0.8
Compound (SMILES): O=C(Oc1ccccc1)c1ccc(C2=NCCN2)cc1
InChIKey: KBQKAAWDURESJQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Binding affinity to MAOA imidazoline binding site in rat brain mitochondrial homogenate assessed as 4-hydroxyquinoline production by spectrophotometry
Measurement: Ki = 12840 nM (pChEMBL 4.889999866485596)
Descriptors: MW 266.3, ALogP 2.26, HBA 4, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: FVWXUWAWIYLUJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by CO2 hydration assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 212.27, ALogP -0.24, HBA 3, HBD 2, PSA 86.18, QED 0.67
Compound (SMILES): COc1ccc(CNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)c2cc(OC)ccc2OC)cc1
InChIKey: UOHKSNXTZHDXPW-VWLOTQADSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 532.59, ALogP 3.29, HBA 7, HBD 2, PSA 120.03, QED 0.24
Compound (SMILES): COc1ccc(OC)c(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccc(OC)c(OC)c2)c1
InChIKey: FCGGDRMHFWJNNR-DEOSSOPVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 562.62, ALogP 3.3, HBA 8, HBD 2, PSA 129.26, QED 0.21
Compound (SMILES): COc1ccc(OC)c(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCc2ccccc2)c1
InChIKey: ZIKOEYNXIMAETC-VWLOTQADSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 516.59, ALogP 3.32, HBA 6, HBD 2, PSA 110.8, QED 0.25
Compound (SMILES): COc1ccc(N2N=C(S(C)(=O)=O)C3CCN(c4ccc(C5(CN(C)C)CC5)cc4)C(=O)C32)cc1
InChIKey: JCWCHQSJMSXHAQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 496.63, ALogP 2.89, HBA 7, HBD 0, PSA 82.52, QED 0.61
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(CN(C)C)CC4)cc2)CC3)cc1
InChIKey: VJOHYLCQRVQUEC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 459.55, ALogP 2.78, HBA 6, HBD 1, PSA 93.69, QED 0.59
Compound (SMILES): COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(CN(C)C)CC4)cc2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: RKZNZONKPWRCOC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 441.54, ALogP 3.55, HBA 6, HBD 0, PSA 74.39, QED 0.58
Compound (SMILES): COc1ccc(N2N=C(S(C)(=O)=O)C3CCN(c4ccc(C5(CN6CCCC6)CC5)cc4)C(=O)C32)cc1.O=C(O)C(F)(F)F
InChIKey: NVWUILAFZJWTDM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 522.67, ALogP 3.42, HBA 7, HBD 0, PSA 82.52, QED 0.58
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(CN5CCCC5)CC4)cc2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: ZDVBGKYXILTXHG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 485.59, ALogP 3.31, HBA 6, HBD 1, PSA 93.69, QED 0.55
Compound (SMILES): COc1c(C(C)(C)C)cc(-c2cc(=S)ss2)cc1C(C)(C)C
InChIKey: ADYCDQRKYSUEAJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human platelet COX1 assessed as effect on prostaglandin E2 production by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.59, ALogP 6.81, HBA 4, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(-c2cc(=S)ss2)cc(C(C)(C)C)c1O
InChIKey: XXWZFMCFBPXXFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in Sf21 cells assessed as effect on prostaglandin E2 production by ELISA
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 338.56, ALogP 6.51, HBA 4, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): O=C(c1ccccc1)c1sc(NC2CCN(Cc3ccccc3F)CC2)nc1-c1ccco1
InChIKey: HVKJEQVCCNXTHI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 461.56, ALogP 5.85, HBA 6, HBD 1, PSA 58.37, QED 0.35
Compound (SMILES): O=C(c1ccccc1)c1sc(NCc2ccc(F)c(F)c2)nc1-c1ccco1
InChIKey: PJBOAYIIKGMTMD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 396.42, ALogP 5.52, HBA 5, HBD 1, PSA 55.13, QED 0.44
Compound (SMILES): O=C(c1ccccc1)c1sc(NCc2ccco2)nc1-c1ccco1
InChIKey: LLLDLOJFFPPLKI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 350.4, ALogP 4.84, HBA 6, HBD 1, PSA 68.27, QED 0.5
Compound (SMILES): O=C(c1ccccc1)c1sc(NCc2cccs2)nc1-c1ccco1
InChIKey: IYYGANUHKCRQPE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 366.47, ALogP 5.31, HBA 6, HBD 1, PSA 55.13, QED 0.47
Compound (SMILES): O=C(c1ccccc1)c1sc(NCCc2ccc3c(c2)OCO3)nc1-c1ccco1
InChIKey: ORZFUSWWXUVGND-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 418.47, ALogP 5.02, HBA 7, HBD 1, PSA 73.59, QED 0.43
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc5nonc45)c3n2)CC1
InChIKey: AUUMVXKKOQIOSI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 443.43, ALogP 3.55, HBA 8, HBD 1, PSA 83.21, QED 0.51
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4ccc5nonc5c4)c3n2)CC1
InChIKey: JVGRZDBRTSFORX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 443.43, ALogP 3.55, HBA 8, HBD 1, PSA 83.21, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccccc1
InChIKey: SYOVEDOWOXNOJG-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synaptosome) assay
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN([C@@H](CCCCN)C(=O)NCc2ccccc2)C1=O
InChIKey: IAPCGFXZQBWWFU-CHQNGUEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 585.75, ALogP 2.76, HBA 6, HBD 5, PSA 150.78, QED 0.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN([C@@H](CC(=O)O)C(=O)NCc2ccccc2)C1=O
InChIKey: OIOMSKUPICZAGT-KCHLEUMXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 1478 nM (pChEMBL 5.829999923706055)
Descriptors: MW 572.66, ALogP 2.11, HBA 6, HBD 5, PSA 162.06, QED 0.25
Compound (SMILES): Clc1ccc(C2=NCCN2)cc1
InChIKey: XUMWMBLBTZAVLW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Binding affinity to MAOB imidazoline binding site in rat brain mitochondrial homogenate assessed as 4-hydroxyquinoline production by spectrophotometry
Measurement: Ki = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 180.64, ALogP 1.69, HBA 2, HBD 1, PSA 24.39, QED 0.7
Compound (SMILES): Clc1ccccc1C1=NCCN1
InChIKey: WNGMGKLQVLMSIV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Binding affinity to MAOB imidazoline binding site in rat brain mitochondrial homogenate assessed as 4-hydroxyquinoline production by spectrophotometry
Measurement: Ki = 24570 nM (pChEMBL 4.610000133514404)
Descriptors: MW 180.64, ALogP 1.69, HBA 2, HBD 1, PSA 24.39, QED 0.7
Compound (SMILES): Clc1ccc(C2=NCCN2)c(Cl)c1
InChIKey: DSQMJENLNWSEMO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Binding affinity to MAOA imidazoline binding site in rat brain mitochondrial homogenate assessed as 4-hydroxyquinoline production by spectrophotometry
Measurement: Ki = 28750 nM (pChEMBL 4.539999961853027)
Descriptors: MW 215.08, ALogP 2.34, HBA 2, HBD 1, PSA 24.39, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cccc(C2=NCCN2)c1
InChIKey: YSCJJOXSVFNSPY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Binding affinity to MAOB imidazoline binding site in rat brain mitochondrial homogenate assessed as 4-hydroxyquinoline production by spectrophotometry
Measurement: Ki = 19270 nM (pChEMBL 4.710000038146973)
Descriptors: MW 191.19, ALogP 0.94, HBA 4, HBD 1, PSA 67.53, QED 0.56