lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(C2CCCCO2)CC1
InChIKey: LSMOITFZJHYQFT-UGGDCYSXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.52, ALogP 2.25, HBA 5, HBD 0, PSA 62.32, QED 0.73
Compound (SMILES): CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(Cc2ccccc2)CC1
InChIKey: AVNNIMHCHIXFPJ-BJKOFHAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 439.53, ALogP 2.93, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): N#Cc1ccc(O[C@@H]2CN[C@H](C(=O)N3CCCN(C4CCC4)CC3)C2)cc1
InChIKey: DCLRBWCBZZADCC-PMACEKPBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 368.48, ALogP 1.75, HBA 5, HBD 1, PSA 68.6, QED 0.88
Compound (SMILES): COc1cc(NCc2ccccc2)c2ncn(Cc3ccccc3)c2c1
InChIKey: LGTPPQUVUKTIPV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.43, ALogP 4.71, HBA 4, HBD 1, PSA 39.08, QED 0.55
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN1CCCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: FKUHCMPBFGRCOA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel alpha1G expressed in human HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 419.57, ALogP 3.83, HBA 4, HBD 2, PSA 64.26, QED 0.61
Compound (SMILES): CCCC1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC
InChIKey: LWTBKXCBXFZYDR-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins measured up to 30 mins by spectrophotometry
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.38, ALogP 2.68, HBA 5, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCOc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ITJUOAWJGNAQEG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.49, ALogP 4.01, HBA 8, HBD 1, PSA 117, QED 0.25
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(-c3ccccc3)cc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: CTZLYJWPYGMMPN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 498.54, ALogP 5.41, HBA 7, HBD 1, PSA 107.77, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: MIJWCYKANKKZTR-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 526.59, ALogP 5.77, HBA 7, HBD 1, PSA 107.77, QED 0.21
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC23CC4CC(C)(CC(C)(C4)C2)C3)C1c1cccc([N+](=O)[O-])c1
InChIKey: YPFDGVBHVPSTMI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 508.62, ALogP 5.54, HBA 7, HBD 1, PSA 107.77, QED 0.31
Compound (SMILES): C/C(=C/CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(=O)O
InChIKey: SNZQBBATMLGADX-OYLOMWMRSA-N
Target: Bile acid receptor/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Mus musculus
UniProt: Q60641
Assay: Agonist activity at full length mouse FXR/RXRalpha expressed in human HEK293 cells assessed as induction of transcriptional activity after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 468.68, ALogP 6.5, HBA 3, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(=O)O
InChIKey: AQUHIKXTCOSRFY-GOEVOFJGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.68, ALogP 7.53, HBA 2, HBD 1, PSA 54.37, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccccc1)C2=O
InChIKey: OBFNEZPGJGVGGN-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 479.67, ALogP 7.65, HBA 4, HBD 1, PSA 83.13, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccccc1C)C2=O
InChIKey: KEZIIEYIQPKMAO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 493.69, ALogP 7.96, HBA 4, HBD 1, PSA 83.13, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1cccc(C)c1)C2=O
InChIKey: SGQRTMLIRRRZOJ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 493.69, ALogP 7.96, HBA 4, HBD 1, PSA 83.13, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc(C)cc1)C2=O
InChIKey: DVKASZYWAIJCAC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 493.69, ALogP 7.96, HBA 4, HBD 1, PSA 83.13, QED 0.13
Compound (SMILES): O=C(O)CCN1CCCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: IHDPRFYDNMAABP-KRWDZBQOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 389.88, ALogP 4.84, HBA 4, HBD 1, PSA 59, QED 0.7
Compound (SMILES): O=C(O)CCCN1CCCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: LHVWRDUSOBRVEA-SFHVURJKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 403.91, ALogP 5.23, HBA 4, HBD 1, PSA 59, QED 0.62
Compound (SMILES): O=C(O)CCCN1CCCC[C@@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: LHVWRDUSOBRVEA-GOSISDBHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 403.91, ALogP 5.23, HBA 4, HBD 1, PSA 59, QED 0.62
Compound (SMILES): Clc1ccc(Oc2ccc(OC[C@@H]3CCCCN3Cc3ncon3)cc2)cc1
InChIKey: XBMPZILTJJGMJF-KRWDZBQOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 399.88, ALogP 4.95, HBA 6, HBD 0, PSA 60.62, QED 0.56
Compound (SMILES): c1csc(-c2ccc(Cc3ccc(OC[C@@H]4CCCCN4)cc3)cc2)c1
InChIKey: XIOLMZDMRZUZEA-NRFANRHFSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 363.53, ALogP 5.53, HBA 3, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1Cn1nc(C(=O)N2CCOCC2)cc1-c1sc(NC(=O)C(C)(C)C)nc1C
InChIKey: QEKYGGNLNDNLFQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Binding affinity to human CFTR F508 deletion mutant expressed in FRT cells assessed as increase in iodine influx after 16 to 20 hrs by fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 532.07, ALogP 4.48, HBA 8, HBD 1, PSA 98.58, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1Cn1nc(C(=O)NCCO)cc1-c1sc(NC(=O)C(C)(C)C)nc1C
InChIKey: DYYAZWNOUPHVGB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Binding affinity to human CFTR F508 deletion mutant expressed in FRT cells assessed as increase in iodine influx after 16 to 20 hrs by fluorescence assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 506.03, ALogP 3.73, HBA 8, HBD 3, PSA 118.37, QED 0.43
Compound (SMILES): COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCC(=O)O
InChIKey: ZOWUXSALYJYWJG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 453.28, ALogP 4.88, HBA 7, HBD 2, PSA 110.89, QED 0.35
Compound (SMILES): COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCC(=O)O
InChIKey: MUBDNAHVEWAGOD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 467.31, ALogP 5.27, HBA 7, HBD 2, PSA 110.89, QED 0.31
Compound (SMILES): COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCCC(=O)O
InChIKey: XKLHWRFMIJUKEU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 481.33, ALogP 5.66, HBA 7, HBD 2, PSA 110.89, QED 0.27
Compound (SMILES): COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCCCC(=O)O
InChIKey: BPKJJWYSOQRMSH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.36, ALogP 6.05, HBA 7, HBD 2, PSA 110.89, QED 0.23
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: QROQOVCVQLXMAB-ARFHVFGLSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of human TK1 by liquid scintillation counting
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 387.37, ALogP 0.76, HBA 8, HBD 2, PSA 115.03, QED 0.68
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1CCC(=O)O
InChIKey: SMNCEXHPBATBIT-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 580.72, ALogP 8.46, HBA 4, HBD 2, PSA 93.06, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)c1CCC(=O)O
InChIKey: SIBQNRZKNGZZPW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 616.7, ALogP 8.74, HBA 4, HBD 2, PSA 93.06, QED 0.11
Compound (SMILES): COc1ccc(-c2cc(OCCCCCCc3cccc(OCCCC(=O)O)c3CCC(=O)O)cc(-c3ccc(OC)cc3)c2)cc1
InChIKey: UAUGYZPHKFIFDW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 640.77, ALogP 8.48, HBA 6, HBD 2, PSA 111.52, QED 0.09
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccsc3)c2)c1CCC(=O)O
InChIKey: XVSHHRQNCFNYSG-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 592.78, ALogP 8.59, HBA 6, HBD 2, PSA 93.06, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccncc3)c2)c1CCC(=O)O
InChIKey: HCBQJHASLYAXLH-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 582.7, ALogP 7.25, HBA 6, HBD 2, PSA 118.84, QED 0.12
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3cncnc3)c2)c1CCC(=O)O
InChIKey: GRTVVRUMDLLTQV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 5.35 nM (pChEMBL 8.270000457763672)
Descriptors: MW 582.7, ALogP 7.25, HBA 6, HBD 2, PSA 118.84, QED 0.12
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccc4c(c3)OCO4)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: ZSHBLZWJGIQZTM-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 668.74, ALogP 7.92, HBA 8, HBD 2, PSA 129.98, QED 0.1
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccc4c(c3)OCCO4)cc(-c3ccc4c(c3)OCCO4)c2)c1CCC(=O)O
InChIKey: OWRSXPKDANYYNU-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 139.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 696.79, ALogP 8.01, HBA 8, HBD 2, PSA 129.98, QED 0.1
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1CCC(=O)O
InChIKey: IQMZIBZJCFEUSM-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 581.71, ALogP 7.86, HBA 5, HBD 2, PSA 105.95, QED 0.12
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccsc3)c2)c1CCC(=O)O
InChIKey: YORKJPDVJIQBEW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 586.75, ALogP 8.52, HBA 5, HBD 2, PSA 93.06, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccsc3)c2)c1CCC(=O)O
InChIKey: FBSYEMBBPSTFMK-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 587.74, ALogP 7.92, HBA 6, HBD 2, PSA 105.95, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccnc(Cl)c3)c2)c1CCC(=O)O
InChIKey: SAYPBUCDBUCPFB-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 622.18, ALogP 8.57, HBA 6, HBD 2, PSA 105.95, QED 0.08
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cncnc3)cc(-c3ccsc3)c2)c1CCC(=O)O
InChIKey: GEMDIBNHNZCBIC-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 588.73, ALogP 7.31, HBA 7, HBD 2, PSA 118.84, QED 0.12
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3cccc(F)c3)c2)c1CCC(=O)O
InChIKey: MMQNTSKAYCJEQT-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 599.7, ALogP 8, HBA 5, HBD 2, PSA 105.95, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cccc(F)c3)cc(-c3ccc4[nH]ccc4c3)c2)c1CCC(=O)O
InChIKey: RXYLPMOUGCSLRJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 13.98 nM (pChEMBL 7.849999904632568)
Descriptors: MW 637.75, ALogP 9.08, HBA 4, HBD 3, PSA 108.85, QED 0.08
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: SRPFDFNVILUDAI-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 630.76, ALogP 8.25, HBA 7, HBD 2, PSA 111.52, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: RDVXKYQJMAGJEF-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 624.73, ALogP 8.19, HBA 6, HBD 2, PSA 111.52, QED 0.11
Compound (SMILES): COc1ccc(-c2cc(OCCCCCCc3cccc(OCCCC(=O)O)c3CCC(=O)O)cc(-c3ccc4c(c3)OCO4)c2)cc1
InChIKey: CSQIMBNHQXZDCR-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 654.76, ALogP 8.2, HBA 7, HBD 2, PSA 120.75, QED 0.1
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: VXGDUPPLBPSJJC-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 625.72, ALogP 7.59, HBA 7, HBD 2, PSA 124.41, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cncnc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: FRDONAYSGBGPJH-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 626.71, ALogP 6.98, HBA 8, HBD 2, PSA 137.3, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cccc(F)c3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: NMNJWRKGTYNGSA-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 642.72, ALogP 8.33, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccc4c(c3)OCO4)cc(-c3ccccc3F)c2)c1CCC(=O)O
InChIKey: WMYNTTGGSSIVHK-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 642.72, ALogP 8.33, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccc(F)cc3)cc(-c3ccc4c(c3)OCCO4)c2)c1CCC(=O)O
InChIKey: UFUBKPHWMFMDPY-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins
Measurement: IC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 656.75, ALogP 8.37, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): CC(=O)Oc1c(-c2ccc(O)c(O)c2)c(O)c(O)c2c1oc1cc(O)c(O)cc12
InChIKey: ITQQDEWZQMZXBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 2 hrs incubation
Measurement: IC50 = 70700 nM (pChEMBL 4.150000095367432)
Descriptors: MW 398.32, ALogP 3.41, HBA 9, HBD 6, PSA 160.82, QED 0.17
Compound (SMILES): CN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
InChIKey: HLBUAKQNKJTEIU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 327.33, ALogP 2.92, HBA 3, HBD 0, PSA 47.34, QED 0.74
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCC(=O)O
InChIKey: WGCJJIBXHZNEPP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 399.39, ALogP 3.15, HBA 4, HBD 1, PSA 84.64, QED 0.77
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCC(N)=O
InChIKey: YRDDIJIKMMSBNF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 398.41, ALogP 2.55, HBA 4, HBD 1, PSA 90.43, QED 0.77
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCNC(N)=O
InChIKey: NMUNEMBHFZAION-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.43, ALogP 2.35, HBA 4, HBD 2, PSA 102.46, QED 0.57
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCNS(N)(=O)=O
InChIKey: DNOXQXMQZDSJQU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.48, ALogP 1.47, HBA 5, HBD 2, PSA 119.53, QED 0.5
Compound (SMILES): CSc1ccc(O[C@H]2C[C@@H](C(=O)N3CCCN(C4CCC4)CC3)N(C(C)=O)C2)cc1
InChIKey: GNICZGVXXCYLIS-UNMCSNQZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.6, ALogP 2.86, HBA 5, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: USNNNBJEPXKOFF-SFTDATJTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 403.5, ALogP 2.28, HBA 4, HBD 0, PSA 53.09, QED 0.77
Compound (SMILES): O=C([C@@H]1C[C@H](Oc2ccc(F)cc2)CN1C1CC1)N1CCCN(C2CCC2)CC1
InChIKey: YLBUKTCCOHHXIG-VXKWHMMOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 401.53, ALogP 2.9, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): O=C([C@@H]1C[C@@H](Oc2cccc(F)c2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: XAQNCLSQQYEQMI-MOPGFXCFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 361.46, ALogP 2.02, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): N#Cc1ccc(O[C@H]2CN[C@H](C(=O)N3CCCN(C4CCC4)CC3)C2)cc1
InChIKey: DCLRBWCBZZADCC-UXHICEINSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 368.48, ALogP 1.75, HBA 5, HBD 1, PSA 68.6, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)CN2CCCN(Cc3nc4ccccc4[nH]3)CC2)cc1C
InChIKey: GZBYLXMGTRNKNZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel alpha1G expressed in human HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 391.52, ALogP 3.33, HBA 4, HBD 2, PSA 64.26, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(F)c1F
InChIKey: WRBBFLKWSHWICI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 365.38, ALogP 3.33, HBA 5, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(F)cc1F
InChIKey: KPTCTXLORINMFQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 365.38, ALogP 3.33, HBA 5, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): CC1=C(C#N)C(c2cccc(F)c2F)C(C#N)=C(C)N1
InChIKey: KXVDCPPOSPZQSC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 271.27, ALogP 3.25, HBA 3, HBD 1, PSA 59.61, QED 0.85
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1SC
InChIKey: WGEUTJOZQQYHFF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 347.44, ALogP 2.99, HBA 6, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1SC
InChIKey: XFQQDSBPVOHQAT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.49, ALogP 3.77, HBA 6, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O
InChIKey: ZTKZZRIVAYGFSF-YQDYMHCHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 468.68, ALogP 6.93, HBA 3, HBD 1, PSA 71.44, QED 0.44
Compound (SMILES): C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: AAJIHHYEPHRIET-IYWVPRTKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 mins measured after 15 mins by colorimetric Ellman assay
Measurement: IC50 = 25080 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.71, ALogP 6.63, HBA 3, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): CC1(C)c2ccc(NC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2C(C)(C)N1[O]
InChIKey: BJSBFRGJDVEFKI-UNZAHYKDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 457.51, ALogP 1, HBA 10, HBD 5, PSA 147.3, QED 0.46
Compound (SMILES): CC1(C)NC(C)(C)c2cc(NC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc21
InChIKey: HRXAFROOQYQSCE-UNZAHYKDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 442.52, ALogP 0.94, HBA 10, HBD 6, PSA 136.19, QED 0.41
Compound (SMILES): CC1(C)c2ccc(CNC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2C(C)(C)N1[O]
InChIKey: JMGSSIAPORGMMB-IWRBAUHTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 471.54, ALogP 0.68, HBA 10, HBD 5, PSA 147.3, QED 0.43
Compound (SMILES): CC1(C)CC(NC2NC=Nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC(C)(C)N1[O]
InChIKey: GOLPTRLLAZQUIY-CMBQYPFVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.49, ALogP -0.29, HBA 10, HBD 5, PSA 147.3, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccccc1C(=O)OC)C2=O
InChIKey: WSCWPDFPLKDXHU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 537.7, ALogP 7.44, HBA 6, HBD 1, PSA 109.43, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc(C(=O)OC)cc1)C2=O
InChIKey: BDRVTFHSCHWCFC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 537.7, ALogP 7.44, HBA 6, HBD 1, PSA 109.43, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccccc1C(F)(F)F)C2=O
InChIKey: PMYPIQCSFWUDID-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 547.66, ALogP 8.67, HBA 4, HBD 1, PSA 83.13, QED 0.11
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@H](CN(CCNC(=N)N)C(=N)N)O[C@@H]2CC(=O)NCCc1c[nH]c2ccccc12
InChIKey: RZMDRLLKAYFQRC-YXYSEUPNSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Displacement of biotinylated VEGF165 from recombinant NRP1 after 2 hrs by competitive binding assay
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 500.6, ALogP 0.18, HBA 6, HBD 7, PSA 187.59, QED 0.18
Compound (SMILES): c1cc(-c2ccc(Cc3ccc(OC[C@@H]4CCCCN4)cc3)cc2)cs1
InChIKey: VKJPMFKJLHNVQX-QFIPXVFZSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 363.53, ALogP 5.53, HBA 3, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): c1cc(-c2ccc(Oc3ccc(OC[C@@H]4CCCCN4)cc3)cc2)cs1
InChIKey: GLLLFAXFNZDBAF-IBGZPJMESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 365.5, ALogP 5.73, HBA 4, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): O=C(O)CCCN1CCCC[C@@H]1COc1ccc(Cc2ccc(-c3ccsc3)cc2)cc1
InChIKey: FQHGCKUMBBZBFX-RUZDIDTESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 449.62, ALogP 6.1, HBA 4, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): c1ccc(Cc2ccc(OCC3CN(Cc4ccccc4)CCN3)cc2)cc1
InChIKey: POXGQRTZXDIFDA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 372.51, ALogP 4.13, HBA 3, HBD 1, PSA 24.5, QED 0.67
Compound (SMILES): c1ccc(Cc2ccc(OCC3CNCCN3)cc2)cc1
InChIKey: NQEDMJQVVYPBBZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 282.39, ALogP 2.22, HBA 3, HBD 2, PSA 33.29, QED 0.88
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: GFNXJYIZHWPOMA-ZSECNADVSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated relaxation of supercoiled DNA by gel electrophoresis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 1141.31
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: IKGKAFZGBWHFKI-QLUXGVAESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated relaxation of supercoiled DNA by gel electrophoresis
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 1141.31
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: MBJDXKFGFVRQIV-GZBYFAPJSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated relaxation of supercoiled DNA by gel electrophoresis
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 1125.31
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C(C)CC)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: LPHWHWVLCPLJNB-CDEDCQMVSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated relaxation of supercoiled DNA by gel electrophoresis
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 1143.32
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C(C)CC)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: QXWVOZZGDXJMHK-CYOJANFESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated relaxation of supercoiled DNA by gel electrophoresis
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1127.33
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C(C)CC)[C@]2(CO)[C@H](O)[C@H](C)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: CODLSAUAUYVHDY-YGWHKNMBSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated relaxation of supercoiled DNA by gel electrophoresis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 1157.35
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: LIWXCZUYDRBOOQ-YOWFXSDUSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1 at free enzyme state
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1145.3
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: VIWVEKBOSPDHOE-JUKDTTJLSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1 at free enzyme state
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1101.24
Compound (SMILES): O=C1c2ccccc2-n2c1nc1ncccc1c2=O
InChIKey: GTMWBKWHXVFTCH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Indoleamine-2,3-Dioxygenase 1 Inhibitory Activity: Experimental method: IDO-1 can oxidatively cleave the indole ring of tryptophan to form N-formylkynurenine. Referring to the method in the literature (Eddy W. Yue, et al. J. Med. Chem. 2009, 52, 7364-7367), 20 nM IDO-1, 2 mM D-tryptophan, 20 mM ascorbic acid, 3.5M methyl blue and 0.2 mg/mL antioxidant enzyme were sequentially added to 50 mM potassium phosphate buffer at room temperature. Due to the formation of N-formylkynurenine, the reaction rate was recorded by the increasing absorbance of the solution at 321 nm. IC50 values were calculated using Prism GraphPad software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 249.23, ALogP 1.33, HBA 5, HBD 0, PSA 64.85, QED 0.47
Compound (SMILES): O=c1c2ccccc2nc2n1-c1ccccc1/C2=N\O
InChIKey: PMNWPSRSXHKOQI-GHRIWEEISA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to human full-length JNK1 (M1 to Q384 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 263.26, ALogP 1.93, HBA 5, HBD 1, PSA 67.48, QED 0.39
Compound (SMILES): COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCCCCC(=O)O
InChIKey: GXUGEYBHRHLJCB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 509.39, ALogP 6.44, HBA 7, HBD 2, PSA 110.89, QED 0.2
Compound (SMILES): COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCN(C)C
InChIKey: MHVWRSCWXVJPHV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.31, ALogP 4.58, HBA 7, HBD 1, PSA 76.83, QED 0.41
Compound (SMILES): COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCN(C)C
InChIKey: OHSLAAOGIQSTLY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 452.34, ALogP 4.97, HBA 7, HBD 1, PSA 76.83, QED 0.36
Compound (SMILES): COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCN(C)C
InChIKey: LJBHPBYJJSVNJM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 466.37, ALogP 5.36, HBA 7, HBD 1, PSA 76.83, QED 0.32
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCc1nnn[nH]1
InChIKey: LOGXJEFXQHEVPZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.42, ALogP 2.44, HBA 6, HBD 1, PSA 101.8, QED 0.74
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCS(=O)(=O)O
InChIKey: QEBKYJGIZZWWER-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.45, ALogP 2.57, HBA 5, HBD 1, PSA 101.71, QED 0.56
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCS(N)(=O)=O
InChIKey: MLNAKMJELBHZJF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.47, ALogP 1.97, HBA 5, HBD 1, PSA 107.5, QED 0.71
Compound (SMILES): CNS(=O)(=O)CCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
InChIKey: AGSCTHMUNVWIEG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 448.49, ALogP 2.23, HBA 5, HBD 1, PSA 93.51, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)CCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
InChIKey: YFLHNDQJLWMBSQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 462.52, ALogP 2.57, HBA 5, HBD 0, PSA 84.72, QED 0.6
Compound (SMILES): CSc1ccc(O[C@H]2CN[C@H](C(=O)N3CCCN(C4CCC4)CC3)C2)cc1
InChIKey: RUKZFVVTMGHHAM-QUCCMNQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 389.57, ALogP 2.6, HBA 5, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CC(=O)N1C[C@H](Oc2cccc(F)c2)C[C@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: USNNNBJEPXKOFF-RTWAWAEBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 403.5, ALogP 2.28, HBA 4, HBD 0, PSA 53.09, QED 0.77
Compound (SMILES): O=C([C@H]1C[C@@H](Oc2cccc(F)c2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: XAQNCLSQQYEQMI-RTBURBONSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 361.46, ALogP 2.02, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): N#Cc1ccc(O[C@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)cc1
InChIKey: DCLRBWCBZZADCC-WOJBJXKFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 368.48, ALogP 1.75, HBA 5, HBD 1, PSA 68.6, QED 0.88
Compound (SMILES): CC(=O)N1C[C@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: USNNNBJEPXKOFF-NHCUHLMSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 403.5, ALogP 2.28, HBA 4, HBD 0, PSA 53.09, QED 0.77