lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCc1cc(Br)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: JVYGSRFGSWXABL-IAGOWNOFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membranes after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 377.37, ALogP 6.79, HBA 1, HBD 0, PSA 9.23, QED 0.41
Compound (SMILES): CNCCC(Oc1cccc2cc(OCCN3CCCC3)ccc12)c1ccccc1
InChIKey: YRQMTSHAIPAQIW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-R-methylhistamine from rat H3 receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 404.55, ALogP 5.04, HBA 4, HBD 1, PSA 33.73, QED 0.51
Compound (SMILES): CNCCC(c1ccccc1)c1ccc(O)c2ccc(OCCN3CCCC3)cc12
InChIKey: ZXMRPSJTSMBYHQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-R-methylhistamine from rat H3 receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 404.55, ALogP 4.76, HBA 4, HBD 2, PSA 44.73, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2ccc(C(F)(F)F)cc2)c1
InChIKey: VNRFDXWZGVRTLB-LPHOPBHVSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS
Measurement: Ki = 61190 nM (pChEMBL 4.210000038146973)
Descriptors: MW 407.48, ALogP 2.5, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2ccc(F)cc2)c1
InChIKey: SUEOVVVPGSQYAH-LPHOPBHVSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS
Measurement: Ki = 78750 nM (pChEMBL 4.099999904632568)
Descriptors: MW 357.48, ALogP 1.62, HBA 5, HBD 4, PSA 75, QED 0.54
Compound (SMILES): O=C(c1ccc(F)c(O)c1)c1ccc(-c2ccc(O)cc2)s1
InChIKey: XIXQLZBYCLLWGW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 using [2,4,6,7-3H]-17beta-estradiol as substrate after 10 mins
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 314.34, ALogP 4.2, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2cc1OC
InChIKey: KJLMMQQLDGIMTN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.31, ALogP 4.41, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(NC(C)=O)Oc2cc(O)ccc2C1c1cnc2ccccc2c1
InChIKey: YOODOXUTKZODHS-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.42, ALogP 3.38, HBA 6, HBD 2, PSA 97.75, QED 0.65
Compound (SMILES): N[C@@H]1CCSSCC[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BYRWDJKBMMPGOL-VSKRKVRLSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [3H]AL-11 from human IRAP expressed in CHO-K1 cells after 30 mins by liquid scintillation counting in absence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 1501 nM (pChEMBL 5.820000171661377)
Descriptors: MW 560.7, ALogP 1.35, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ncccc2c1=O
InChIKey: YHOYHBANAWEKNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 447.57, ALogP 2.36, HBA 9, HBD 1, PSA 93.17, QED 0.21
Compound (SMILES): Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2sc3c(c2c1=O)CCNC3
InChIKey: MDDLXKDIADSAQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 507.69, ALogP 2.67, HBA 10, HBD 2, PSA 92.31, QED 0.18
Compound (SMILES): Nn1c(CCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2
InChIKey: XYQXSKXZFRFXOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 404.52, ALogP 1.75, HBA 7, HBD 1, PSA 80.28, QED 0.67
Compound (SMILES): Nn1c(CCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2
InChIKey: WCNGVFDLZVYEJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 418.55, ALogP 2.14, HBA 7, HBD 1, PSA 80.28, QED 0.64
Compound (SMILES): CN1CCN(c2cccc3c(S(=O)(=O)c4cccc5ccccc45)n[nH]c23)CC1
InChIKey: OTNZGDDCMUKHGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 406.51, ALogP 3.3, HBA 5, HBD 1, PSA 69.3, QED 0.57
Compound (SMILES): CCn1nc(S(=O)(=O)c2ccccc2)c2cc(N3CCNCC3)ccc21
InChIKey: WWXQEIHDDCOFPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 370.48, ALogP 2.3, HBA 6, HBD 1, PSA 67.23, QED 0.76
Compound (SMILES): CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccco2)n2c(nc3ccccc32)N1
InChIKey: RMHISYMPPYJOHW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 388.4, ALogP 4.7, HBA 5, HBD 2, PSA 72.09, QED 0.53
Compound (SMILES): CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: LVRPKKFTBNASSR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 420.94, ALogP 5.58, HBA 3, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): Nc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2F)c2cc(F)c(O)c(F)c2)cc1
InChIKey: VMTBLZNALOMZAG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: Inhibition of Fischer-344 rat kidney AK1A1
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 487.3, ALogP 4.55, HBA 4, HBD 2, PSA 83.63, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1)N(c1cc(F)c(O)c(F)c1)S(=O)(=O)c1ccccc1
InChIKey: RPUUEQZLBVDJMD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: Inhibition of Fischer-344 rat kidney AK1A1
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 425.43, ALogP 3.25, HBA 5, HBD 1, PSA 91.75, QED 0.68
Compound (SMILES): O=C(O)C1CCN(C2CCC3(C2)C(=O)c2cc(F)ccc2Sc2ccccc23)CC1
InChIKey: GSUXFSXZSCBDQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.53, ALogP 4.76, HBA 4, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): O=C(O)[C@@H]1CCCN(C2CCC3(C2)C(=O)c2cc(Cl)ccc2Oc2ccccc23)C1
InChIKey: AOSLQNBDHSOLAE-HAQQTFLXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.91, ALogP 4.92, HBA 4, HBD 1, PSA 66.84, QED 0.74
Compound (SMILES): CCCC(C)(C)c1cc(Br)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: XHWJUTMQYNGIHC-IAGOWNOFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membranes after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.39, ALogP 7.14, HBA 1, HBD 0, PSA 9.23, QED 0.5
Compound (SMILES): CCCCC(C)(C)c1cc(Br)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: WSCSCPONSGFGOZ-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membranes after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 1145 nM (pChEMBL 5.940000057220459)
Descriptors: MW 405.42, ALogP 7.53, HBA 1, HBD 0, PSA 9.23, QED 0.47
Compound (SMILES): CNCCN(c1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: LBBBRPSDINTRFT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-R-methylhistamine from rat H3 receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 339.48, ALogP 3.52, HBA 4, HBD 1, PSA 27.74, QED 0.76
Compound (SMILES): CNCCCN(c1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: XNCBCWQLSZMOOC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-R-methylhistamine from rat H3 receptor
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 353.51, ALogP 3.91, HBA 4, HBD 1, PSA 27.74, QED 0.66
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(C(F)(F)F)c2)c1
InChIKey: GBPMVSCCYQKGHL-LPHOPBHVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS
Measurement: Ki = 58720 nM (pChEMBL 4.230000019073486)
Descriptors: MW 407.48, ALogP 2.5, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cccc(CNCCN[C@H]2CNC[C@@H]2Cc2cc(C)cc(N)n2)c1
InChIKey: KFBQPCJHHVDYEQ-ICSRJNTNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS
Measurement: Ki = 83900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 353.51, ALogP 1.79, HBA 5, HBD 4, PSA 75, QED 0.54
Compound (SMILES): COc1cc(NC(=O)c2cncc(-c3ccc(Cl)cc3)n2)cc(OC)c1
InChIKey: CVPCOUAWFKLXEO-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiology assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.81, ALogP 4.07, HBA 5, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)c2cncc(-c3ccc(Cl)cc3)n2)c1
InChIKey: ZJSGQXWOWAVZPO-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiology assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 323.78, ALogP 4.36, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(Cl)cc3)n2)c1
InChIKey: QFMYRESYPSSSRX-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiology assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 337.81, ALogP 4.67, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): O=C(c1ccc(F)c(O)c1)c1ccc(-c2cccc(O)c2)s1
InChIKey: ABEQSTQSKGXZCH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 using [2,4,6,7-3H]-17beta-estradiol as substrate after 10 mins
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 314.34, ALogP 4.2, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])c(O)c1)c1ccc(-c2cccc(O)c2)s1
InChIKey: CLINVQRSHCYCJN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 using [2,4,6,7-3H]-17beta-estradiol as substrate after 10 mins
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 341.34, ALogP 3.97, HBA 6, HBD 2, PSA 100.67, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(C(=O)c3cccc(O)c3)cs2)ccc1O
InChIKey: QBLFWAKRBWQHRS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 using [2,4,6,7-3H]-17beta-estradiol as substrate after 10 mins
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 310.37, ALogP 4.37, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): N[C@H]1CCSSCC[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BYRWDJKBMMPGOL-BDTNDASRSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [3H]AL-11 from human IRAP expressed in CHO-K1 cells after 30 mins by liquid scintillation counting in absence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 560.7, ALogP 1.35, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): N[C@H]1CCSSCC[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BLMYSIXWZPOZOC-ACRUOGEOSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [3H]AL-11 from human IRAP expressed in CHO-K1 cells after 30 mins by liquid scintillation counting in absence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 502.66, ALogP 1.72, HBA 7, HBD 5, PSA 133.55, QED 0.39
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)c(C)c1
InChIKey: GVWFFULEODWIHN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.83, ALogP 4.87, HBA 3, HBD 1, PSA 33.61, QED 0.68
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCCCN4CCN(c5ccc6ccccc6n5)CC4)n(N)c(=O)c23)C1
InChIKey: OMACXBJTMXFHCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human cloned 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 549.73, ALogP 2.93, HBA 10, HBD 1, PSA 100.59, QED 0.17
Compound (SMILES): Cc1sc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c2c1C
InChIKey: FEPROLQKWGDFKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 462.62, ALogP 3.48, HBA 8, HBD 1, PSA 80.28, QED 0.35
Compound (SMILES): Nn1c(CCCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2
InChIKey: OPVPOKBFTBDGTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 446.6, ALogP 2.92, HBA 7, HBD 1, PSA 80.28, QED 0.44
Compound (SMILES): CC(CCN(C)C)OC(=O)c1ccc(C(C)c2ccccc2)o1
InChIKey: UQKRKNYMJLVFPM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 by alpha-screening
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 315.41, ALogP 3.93, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CNCCC1OC(c2ccc(Cl)cc2)Cc2ccccc21
InChIKey: XIDONAJYIQWYMK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 by alpha-screening
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 301.82, ALogP 4.3, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CN1CCN(c2ccc3c(c2)c(S(=O)(=O)c2cccc4ccccc24)nn3C)CC1
InChIKey: ONLLIDMEPCMUBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 420.54, ALogP 3.31, HBA 6, HBD 0, PSA 58.44, QED 0.51
Compound (SMILES): Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: IKUNVINCAHHDMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 406.51, ALogP 2.97, HBA 6, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: YWXORMONENMNDV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as increase of capsaicin-induced calcium uptake
Measurement: EC50 = 4.08 nM (pChEMBL 8.390000343322754)
Descriptors: MW 469.62, ALogP 4.81, HBA 5, HBD 2, PSA 84.86, QED 0.52
Compound (SMILES): COCCCn1c(CN(C)Cc2ccccc2)c2c(=O)n(-c3ccc(F)cc3Cl)[nH]c2cc1=O
InChIKey: KZFGWGKWQXABEX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 484.96, ALogP 3.94, HBA 6, HBD 1, PSA 72.26, QED 0.37
Compound (SMILES): O=C(O)[C@@H]1CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: GJQONOYIKURBSD-IYRGYZHQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.51, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): O=C(O)CC1CCN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: XNPQDIOALLTRKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 389.54, ALogP 4.81, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): CCCCCC(C)(C)c1cc(Br)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: LAELRIFSGPBQSO-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membranes after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 1444 nM (pChEMBL 5.840000152587891)
Descriptors: MW 419.45, ALogP 7.92, HBA 1, HBD 0, PSA 9.23, QED 0.35
Compound (SMILES): CCCCCCC(C)(C)c1cc(Br)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: HPZPJESVPYQLGC-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membranes after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 562 nM (pChEMBL 6.25)
Descriptors: MW 433.47, ALogP 8.31, HBA 1, HBD 0, PSA 9.23, QED 0.32
Compound (SMILES): CNCCC(c1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: JOSMNLLYOHOBPW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-R-methylhistamine from rat H3 receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 338.49, ALogP 3.9, HBA 3, HBD 1, PSA 24.5, QED 0.75
Compound (SMILES): CNCCCC(c1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: FJSAHHQJVCHRGE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-R-methylhistamine from rat H3 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 352.52, ALogP 4.29, HBA 3, HBD 1, PSA 24.5, QED 0.65
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2ccc(Cl)c(Cl)c2)c1
InChIKey: MLWGVDUADIGWKH-KXBFYZLASA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS
Measurement: Ki = 63220 nM (pChEMBL 4.199999809265137)
Descriptors: MW 408.38, ALogP 2.79, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2ccc(Cl)cc2Cl)c1
InChIKey: JOYQAGLZWMOZGT-KXBFYZLASA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS
Measurement: Ki = 76130 nM (pChEMBL 4.119999885559082)
Descriptors: MW 408.38, ALogP 2.79, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(-c2ccc(Cl)cc2)n1
InChIKey: PYRAASWZAHJFKG-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiology assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.81, ALogP 4.04, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1cncc(-c2ccc(Cl)cc2)n1
InChIKey: DMUGWPYKKXFQFR-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiology assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 372.26, ALogP 4.42, HBA 3, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)c3cccc(O)c3)s2)cc1O
InChIKey: RBGSBCAVZRJPMY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 using [2,4,6,7-3H]-17beta-estradiol as substrate after 10 mins
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 310.37, ALogP 4.37, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccc(F)c(O)c2)s1
InChIKey: KRNODWSUZPVKGS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 using [2,4,6,7-3H]-17beta-estradiol as substrate after 10 mins
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 314.34, ALogP 4.2, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(O)c2F)s1
InChIKey: RDAJIOLTWQMUSV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 using [2,4,6,7-3H]-17beta-estradiol as substrate after 10 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 314.34, ALogP 4.2, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OC
InChIKey: VHFBRSZCMAZULY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 378.2, ALogP 4.29, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): CNC(=O)[C@@H]1CCSSCC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1
InChIKey: TXIDXJQFXZTWFQ-KKUMJFAQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human recombinant aminopeptidase N expressed in HEK293 cells
Measurement: Ki = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 426.56, ALogP 0.15, HBA 7, HBD 5, PSA 133.55, QED 0.43
Compound (SMILES): N[C@H]1CCSSC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VZYRMNZEFCZSER-BVSLBCMMSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of human IRAP soluble domain expressed in HEK293S GnTI(-) cells using Leu-AMC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 560.7, ALogP 1.35, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): COC(C)c1ccc(-c2cc(Cl)c(O)c(C(=O)O)c2)cc1
InChIKey: AHDGHYOEEDRIDO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 306.75, ALogP 4.12, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): CCCCc1ccc(-c2cc(Cl)c(O)c(C(=O)O)c2)cc1
InChIKey: XGLKGRUUNXFSMS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 304.77, ALogP 4.75, HBA 2, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): CC(C)Cc1ccc(-c2cc(Cl)c(O)c(C(=O)O)c2)cc1
InChIKey: RQPWUOCYWXLJTA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 304.77, ALogP 4.61, HBA 2, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ccccc2c1=O
InChIKey: GTIKAAJNYPWELX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 428.54, ALogP 2.8, HBA 7, HBD 1, PSA 80.28, QED 0.38
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cccc(F)c2c1=O
InChIKey: UFZPJSNEEQOZFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 446.53, ALogP 2.94, HBA 7, HBD 1, PSA 80.28, QED 0.36
Compound (SMILES): CN(C)CCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1
InChIKey: KEJZKINWLDXIKJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 by alpha-screening
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 481.78, ALogP 3.37, HBA 4, HBD 3, PSA 84.91, QED 0.55
Compound (SMILES): CCn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCN(C)CC3)ccc21
InChIKey: DJLSZUUSOUQLPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 434.57, ALogP 3.79, HBA 6, HBD 0, PSA 58.44, QED 0.49
Compound (SMILES): CCn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: CJXHIKZSQLENLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 420.54, ALogP 3.45, HBA 6, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccccc1
InChIKey: HETUYJXLUQLEKI-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 349.42, ALogP 4.03, HBA 3, HBD 2, PSA 74.85, QED 0.58
Compound (SMILES): CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(C=O)[C@@H]1CC2
InChIKey: BYISLTMARMJFNI-SLFFLAALSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) by mobility shift assay
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 300.44, ALogP 4.72, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(Br)c1O
InChIKey: QTGJHORUBMNVER-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium uptake
Measurement: Ki = 8.77 nM (pChEMBL 8.0600004196167)
Descriptors: MW 548.52, ALogP 5.57, HBA 5, HBD 2, PSA 84.86, QED 0.4
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(I)c1O
InChIKey: LJZDTCSBJNWERC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium uptake
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 595.52, ALogP 5.41, HBA 5, HBD 2, PSA 84.86, QED 0.3
Compound (SMILES): CN(Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccncc1)c1ccccc1
InChIKey: JBMFBKALKQFKHF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 471.95, ALogP 4.21, HBA 6, HBD 1, PSA 75.92, QED 0.4
Compound (SMILES): O=C(O)C1(F)CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: VCLTUEPMXZBALZ-FHZUCYEKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.5, ALogP 4.51, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O=C(O)C1(O)CCN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: IYAJUPFWKMPDJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 391.51, ALogP 3.54, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): CCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: ORTVDISIJXKUAV-FCHUYYIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 370.58, ALogP 6.52, HBA 2, HBD 1, PSA 29.46, QED 0.44
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NC[C@H](C)NCc2ccc(Cl)cc2)c1.Cl
InChIKey: QSNGDMNJJBLKPJ-XAWRADFBSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS
Measurement: Ki = 16470 nM (pChEMBL 4.78000020980835)
Descriptors: MW 387.96, ALogP 2.52, HBA 5, HBD 4, PSA 75, QED 0.56
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2N(C)CCNCc2ccc(Cl)cc2)c1.Cl
InChIKey: RAFFPXVSQQUPEY-YFUYRHFLSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS
Measurement: Ki = 58140 nM (pChEMBL 4.239999771118164)
Descriptors: MW 387.96, ALogP 2.48, HBA 5, HBD 3, PSA 66.21, QED 0.61
Compound (SMILES): O=C(NCc1cccnc1N1CCOCC1)c1cncc(-c2ccc(Cl)cc2)n1
InChIKey: NEGLDDATOGSCRT-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiology assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 409.88, ALogP 2.96, HBA 6, HBD 1, PSA 80.24, QED 0.7
Compound (SMILES): COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: OZPMKAZMPNDLKX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Agonist activity at rat DAT expressed in CHO cells
Measurement: EC50 = 4345 nM (pChEMBL 5.360000133514404)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.63
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3cccc(O)c3)s2)ccc1O
InChIKey: SHMWBFSCYSEXIS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 using [2,4,6,7-3H]-17beta-estradiol as substrate after 10 mins
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 310.37, ALogP 4.37, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccc(O)c(F)c2)s1
InChIKey: YAIYYAZIFNDWJS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 using [2,4,6,7-3H]-17beta-estradiol as substrate after 10 mins
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 314.34, ALogP 4.2, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccc(O)c(C(F)(F)F)c2)s1
InChIKey: KEJQMTAEAKWJLB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 using [2,4,6,7-3H]-17beta-estradiol as substrate after 10 mins
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 364.34, ALogP 5.08, HBA 4, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): N[C@H]1CCSSC[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VZYRMNZEFCZSER-ILWGZMRPSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [3H]AL-11 from human IRAP expressed in CHO-K1 cells after 30 mins by liquid scintillation counting in absence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 560.7, ALogP 1.35, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): N[C@H]1CCSSC[C@@H](C(=O)NCc2ccccc2)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: HDKPJLJQBLITCN-JBACZVJFSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [3H]AL-11 from human IRAP expressed in CHO-K1 cells after 30 mins by liquid scintillation counting in absence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 3458 nM (pChEMBL 5.460000038146973)
Descriptors: MW 502.66, ALogP 1.72, HBA 7, HBD 5, PSA 133.55, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(Cl)c(O)c(C(=O)O)c2)cc1
InChIKey: NIJIATHYPDAVRD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 304.77, ALogP 4.71, HBA 2, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): O=C(O)c1cc(-c2ccc(OC(F)(F)F)cc2)cc(Cl)c1O
InChIKey: KTNXBRHUYBEBOB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 332.66, ALogP 4.31, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ccc(F)cc2c1=O
InChIKey: CFOHOEGJDCNBCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 446.53, ALogP 2.94, HBA 7, HBD 1, PSA 80.28, QED 0.36
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cc(F)ccc2c1=O
InChIKey: PWVBQEUMVVPFJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 446.53, ALogP 2.94, HBA 7, HBD 1, PSA 80.28, QED 0.36
Compound (SMILES): CCN(CC)CCCNS(=O)(=O)c1cc(OC)ccc1OC
InChIKey: XDTXBRPWMNLHTI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 by alpha-screening
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 330.45, ALogP 1.71, HBA 5, HBD 1, PSA 67.87, QED 0.66
Compound (SMILES): CCCn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCN(C)CC3)ccc21
InChIKey: GDOIJRCWWFUDGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 448.59, ALogP 4.18, HBA 6, HBD 0, PSA 58.44, QED 0.46
Compound (SMILES): CCCn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: RQMUCGKCHQVFCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 434.57, ALogP 3.84, HBA 6, HBD 1, PSA 67.23, QED 0.52
Compound (SMILES): COc1cc(-c2cnc(N)c(N3CC[C@@H](C(=O)O)[C@@H](C)C3)n2)cc(OC)c1OC
InChIKey: PKQMCKYXYCALMZ-WCQYABFASA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 402.45, ALogP 2.3, HBA 8, HBD 2, PSA 120.03, QED 0.75
Compound (SMILES): CC1(C(=O)O)CCN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: HDDLHPPRMNRBQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 389.54, ALogP 4.81, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): O=C(O)C1CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: YSGLQQUCJIOYSX-TUXUZCGSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.51, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc2ccccc2)c1
InChIKey: OOOHDCHGOXCPHM-ICSRJNTNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Inhibition Assay: Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal nitric oxide synthase by fragment hopping. J. Med. Chem., 2009. 52(3): p. 779-97; Ji, H., et al., Exploration of the active site of neuronal nitric oxide synthase by the design and synthesis of pyrrolidinomethyl 2-aminopyridine derivatives. J. Med. Chem., 2010. 53(21): p. 7804-24.). Relative enzyme inhibition activity [%] vs. Log (inhibitor concentration [M]) correlation was analyzed by Prism using nonlinear regression method to generate IC50 value. The Ki value was calculated by IC50=Ki(1+[S]/Km).
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 353.51, ALogP 1.52, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc2ccc(F)cc2)c1
InChIKey: YNNQDZXCFOFWHR-PXNSSMCTSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS
Measurement: Ki = 44090 nM (pChEMBL 4.360000133514404)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): O=C(NCc1ccncc1N1CCOCC1)c1cncc(-c2ccc(Cl)cc2)n1
InChIKey: XODADHNSUQUULV-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 409.88, ALogP 2.96, HBA 6, HBD 1, PSA 80.24, QED 0.7
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccc(O)c(Cl)c2)s1
InChIKey: GDAIBYWANOLHNN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 using [2,4,6,7-3H]-17beta-estradiol as substrate after 10 mins
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 330.79, ALogP 4.71, HBA 4, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccc(O)c(O)c2)s1
InChIKey: VVJATUBFVIMEMR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 using [2,4,6,7-3H]-17beta-estradiol as substrate after 10 mins
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 312.35, ALogP 3.76, HBA 5, HBD 3, PSA 77.76, QED 0.51
Compound (SMILES): COc1cc(-c2ccc(C(=O)c3cccc(O)c3)s2)ccc1O
InChIKey: BLYWUYBVNWNGLQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 using [2,4,6,7-3H]-17beta-estradiol as substrate after 10 mins
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.37, ALogP 4.07, HBA 5, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): O=C(NCc1ccccn1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: SVVHSXUSWLXLBY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.4, ALogP 4.23, HBA 3, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): N[C@H]1CCSSC[C@@H](C(=O)NCc2cccnc2)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: SNCYCTKIOIXNDQ-IHPCNDPISA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [3H]AL-11 from human IRAP expressed in CHO-K1 cells after 30 mins by liquid scintillation counting in absence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 5416 nM (pChEMBL 5.269999980926514)
Descriptors: MW 503.65, ALogP 1.12, HBA 8, HBD 5, PSA 146.44, QED 0.38
Compound (SMILES): N[C@H]1CCSSCC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ANIBETHRRCCYKY-PMVMPFDFSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [3H]AL-11 from human IRAP expressed in CHO-K1 cells after 30 mins by liquid scintillation counting in absence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 574.73, ALogP 1.74, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cccc(Cl)c2c1=O
InChIKey: ASIIZNZQUBPOJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 462.99, ALogP 3.46, HBA 7, HBD 1, PSA 80.28, QED 0.35
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ccc(Cl)cc2c1=O
InChIKey: TZSHYDBBXRRBCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 462.99, ALogP 3.46, HBA 7, HBD 1, PSA 80.28, QED 0.35
Compound (SMILES): CC(C)n1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCN(C)CC3)ccc21
InChIKey: SKALLUGUIYFQTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 448.59, ALogP 4.36, HBA 6, HBD 0, PSA 58.44, QED 0.46
Compound (SMILES): CC(C)n1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: YKEFFXDXDCCGLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells by cyclase assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 434.57, ALogP 4.01, HBA 6, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): Cc1nc2c(=O)n(Cc3ccccc3)nc(-c3ccncc3)c2c2cc(-c3ccccc3)nn12
InChIKey: VSILZVWVDRTSER-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2a receptor expressed in HeLa cells after 30 mins
Measurement: Ki = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 444.5, ALogP 4.52, HBA 7, HBD 0, PSA 77.97, QED 0.4
Compound (SMILES): CCc1nc2c(=O)n(Cc3ccccc3)nc(-c3ccncc3)c2c2cc(-c3ccccc3)nn12
InChIKey: CJFKDWZUTAKCKB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2a receptor expressed in HeLa cells after 30 mins
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 458.53, ALogP 4.78, HBA 7, HBD 0, PSA 77.97, QED 0.37
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)c(I)cc1O
InChIKey: AOBYYAHCEHYELX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium uptake
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 595.52, ALogP 5.41, HBA 5, HBD 2, PSA 84.86, QED 0.3
Compound (SMILES): O=C(O)C1=CCN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: VFKIKYZNUCGJGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.5, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.85