lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cccnc2c1=O
InChIKey: SPBSBKPLXWUEGQ-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 447.57, ALogP 2.36, HBA 9, HBD 1, PSA 93.17, QED 0.21
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccc(O)cc4n3)CC2)nc2c(c1=O)CCCC2
InChIKey: UGLUCZYCHYWOCD-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 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 448.57, ALogP 2.23, HBA 8, HBD 2, PSA 100.51, QED 0.44
Compound (SMILES): Nn1c(CN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2
InChIKey: HGUUKRWUSHWXTH-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 = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 390.49, ALogP 1.71, HBA 7, HBD 1, PSA 80.28, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)c1n[nH]c2cc(N3CCNCC3)ccc12
InChIKey: TVCUXULVTLRXAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 410.42, ALogP 2.82, HBA 5, HBD 2, PSA 78.09, QED 0.69
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1n[nH]c2cc(N3CCNCC3)ccc12
InChIKey: QZLYHSLVARKEML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 392.48, ALogP 2.96, HBA 5, HBD 2, PSA 78.09, QED 0.56
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(F)(F)F)cc2)C(c2ccco2)n2c(nc3ccccc32)N1
InChIKey: DYZDFOVDEVYGGO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 438.41, ALogP 5.58, HBA 5, HBD 2, PSA 72.09, QED 0.44
Compound (SMILES): CC1=C(C(=O)Nc2ccc(F)c(Cl)c2)C(c2ccco2)n2c(nc3ccccc32)N1
InChIKey: PANQGLQEYXTMEB-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 422.85, ALogP 5.35, HBA 5, HBD 2, PSA 72.09, QED 0.47
Compound (SMILES): COc1cc(-c2cnc(N)c(N3CCCCC3)n2)cc(OC)c1OC
InChIKey: MFUMNMOPPCFSEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.42, ALogP 2.74, HBA 7, HBD 1, PSA 82.73, QED 0.89
Compound (SMILES): COC(=O)C1CCN(c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)CC1
InChIKey: KELGOVDLJPEUGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 402.45, ALogP 2.14, HBA 9, HBD 1, PSA 109.03, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)N(Cc1ccc(Br)cc1F)c1cc(F)c(O)c(F)c1
InChIKey: CSFHAEWVRGIARV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 by least-square analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 472.28, ALogP 4.97, HBA 3, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2F)c2cc(F)c(O)c(F)c2)cc1
InChIKey: SHLRXFQXPWFZSW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 by least-square analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 517.28, ALogP 4.88, HBA 5, HBD 1, PSA 100.75, QED 0.37
Compound (SMILES): CCc1nc2c(=O)n(Cc3ccccc3)nc(-c3ccccc3)c2c2cc(-c3ccccc3)nn12
InChIKey: PUTAVUBQRSZHNO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 2445 nM (pChEMBL 5.610000133514404)
Descriptors: MW 457.54, ALogP 5.38, HBA 6, HBD 0, PSA 65.08, QED 0.35
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)cc(I)c1OC(C)=O
InChIKey: SZMOXOJWAMNYOA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 495.36, ALogP 4.38, HBA 4, HBD 1, PSA 64.63, QED 0.37
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)c(Cl)cc1OC(C)=O
InChIKey: WXPDYYKFNAYUFR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 403.91, ALogP 4.43, HBA 4, HBD 1, PSA 64.63, QED 0.57
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)c(Br)cc1NS(C)(=O)=O
InChIKey: ZWQUIHRYWFHBIK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 625.63, ALogP 5.23, HBA 6, HBD 2, PSA 110.8, QED 0.33
Compound (SMILES): Cc1c2c(=O)n(-c3ccc4nncn4n3)[nH]c2cc(=O)n1Cc1cccc(Oc2ccccc2)c1
InChIKey: BOYPOQAOJLYGIL-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.47, ALogP 3.07, HBA 9, HBD 1, PSA 112.1, QED 0.42
Compound (SMILES): CC(=O)n1c2cc(=O)n(Cc3cccnc3)c(C)c2c(=O)n1-c1ccccc1
InChIKey: LBGHHAWJKSAZHY-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 374.4, ALogP 2.37, HBA 7, HBD 0, PSA 78.89, QED 0.55
Compound (SMILES): Cc1c2c(=O)n(Cc3ccc(Cl)cc3)[nH]c2cc(=O)n1Cc1ccccn1
InChIKey: GYZYSAGRZKIZMW-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 380.83, ALogP 2.94, HBA 5, HBD 1, PSA 72.68, QED 0.59
Compound (SMILES): Cc1c2c(=O)n(-c3ccc(F)cc3Cl)[nH]c2cc(=O)n1Cc1ccccn1
InChIKey: DMCXPJYWZNDCID-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 384.8, ALogP 3.02, HBA 5, HBD 1, PSA 72.68, QED 0.59
Compound (SMILES): O=C(O)C1=CCCN(C2CCC3(C2)C(=O)c2ccccc2Cc2ccccc23)C1
InChIKey: YHPLTCSZJDWTFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.48, ALogP 3.98, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): O=C(O)C1CCN(C2CCC3(C2)C(=O)c2cc(Cl)ccc2Oc2ccccc23)CC1
InChIKey: OSWDQWCAAIWPDM-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 425.91, ALogP 4.92, HBA 4, HBD 1, PSA 66.84, QED 0.74
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 555 nM (pChEMBL 6.260000228881836)
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: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from rat NET in rat cerebral cortex
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from rat NET in rat cerebral cortex
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 404.55, ALogP 4.76, HBA 4, HBD 2, PSA 44.73, QED 0.54
Compound (SMILES): CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HYWLQZFRYRANHO-XUYIYWCOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b
Measurement: IC50 = 93200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 418.31, ALogP 0.46, HBA 6, HBD 5, PSA 106.34, QED 0.27
Compound (SMILES): COc1ccc(-c2ccc3c(O)cc(O)cc3[o+]2)cc1O
InChIKey: TUSJBIDNNMONAD-UHFFFAOYSA-O
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using 20 uM 1, N6-etheno NAD+ as substrate by continuous fluorimetric method
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 285.28, ALogP 3.51, HBA 4, HBD 3, PSA 81.22, QED 0.63
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 357.48, ALogP 1.62, HBA 5, HBD 4, PSA 75, QED 0.54
Compound (SMILES): CC(C)C(=O)Oc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: PQFJRDPDYDMRGJ-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 356.33, ALogP 3.14, HBA 7, HBD 3, PSA 117.2, QED 0.37
Compound (SMILES): CCCCC(=O)Oc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: HQRKKPXEQUFHKU-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 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 370.36, ALogP 3.67, HBA 7, HBD 3, PSA 117.2, QED 0.36
Compound (SMILES): O=C(c1ccc(F)c(O)c1)c1ccc(-c2ccc(O)cc2)s1
InChIKey: XIXQLZBYCLLWGW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 314.34, ALogP 4.2, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)c2ccc(-c3cccc(O)c3)s2)cc1O
InChIKey: PJRYKSMUCHMZJO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 310.37, ALogP 4.37, 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 protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-fused CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
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 IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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 presence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 560.7, ALogP 1.35, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1C(=O)NCCc1ccccn1)CCCC2
InChIKey: CGPJYOGXZXFFNV-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of GluR1 expressed in HEK cells
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 531.6, ALogP 4.73, HBA 6, HBD 2, PSA 88.91, QED 0.46
Compound (SMILES): Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ncccc2c1=O
InChIKey: YHOYHBANAWEKNE-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 = 64.8 nM (pChEMBL 7.190000057220459)
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 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 = 5.2 nM (pChEMBL 8.279999732971191)
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 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 > 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 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 = 90.4 nM (pChEMBL 7.039999961853027)
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: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
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: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 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: 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 = 5650 nM (pChEMBL 5.25)
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 recombinant Eg5 ATPase activity expressed in Escherichia coli after 30 mins by malachite green-based spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 420.94, ALogP 5.58, HBA 3, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): COc1cc(-c2cnc(N)c(N3CCC(C(N)=O)CC3)n2)cc(OC)c1OC
InChIKey: CRKNYDXBTAQIBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 387.44, ALogP 1.45, HBA 8, HBD 2, PSA 125.82, QED 0.76
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 B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 by least-square analysis
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
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 B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 by least-square analysis
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.43, ALogP 3.25, HBA 5, HBD 1, PSA 91.75, QED 0.68
Compound (SMILES): CCCc1nc2c(=O)n(Cc3ccccc3)nc(-c3ccccc3)c2c2cc(-c3ccccc3)nn12
InChIKey: WIBHTXPHISHFEQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 563.5 nM (pChEMBL 6.25)
Descriptors: MW 471.56, ALogP 5.77, HBA 6, HBD 0, PSA 65.08, QED 0.31
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)c(Br)cc1OC(C)=O
InChIKey: SWISDCZTOHILMB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 448.36, ALogP 4.54, HBA 4, HBD 1, PSA 64.63, QED 0.52
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)c(I)cc1OC(C)=O
InChIKey: LQEMWINQSJWRQA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 495.36, ALogP 4.38, HBA 4, HBD 1, PSA 64.63, QED 0.37
Compound (SMILES): Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3)c2cc(=O)n1CC1CCCO1
InChIKey: XYRKERQLRYSNDV-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.57, ALogP 4.1, HBA 8, HBD 0, PSA 71.05, QED 0.39
Compound (SMILES): Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3Cl)c2cc(=O)n1N1CCOCC1
InChIKey: XHGZXAVUEWBNHE-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508, ALogP 3.54, HBA 9, HBD 0, PSA 74.29, QED 0.37
Compound (SMILES): Cc1ccccc1-n1[nH]c2cc(=O)n(Cc3ccccn3)c(C)c2c1=O
InChIKey: FJPUXMVNLPHRCZ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 346.39, ALogP 2.54, HBA 5, HBD 1, PSA 72.68, QED 0.62
Compound (SMILES): Cc1c2c(=O)n(-c3ccnc4cc(Cl)ccc34)[nH]c2cc(=O)n1Cc1ccccn1
InChIKey: RITKEZWDDUCIEY-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 417.86, ALogP 3.43, HBA 6, HBD 1, PSA 85.57, QED 0.49
Compound (SMILES): O=C(O)C1CCN(C2CCC3(C2)C(=O)c2cc(F)ccc2Sc2ccccc23)CC1
InChIKey: GSUXFSXZSCBDQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C 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 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 425.91, ALogP 4.92, HBA 4, HBD 1, PSA 66.84, QED 0.74
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(O)c(C(=O)CC(C)C)c3oc(=O)cc(-c4ccccc4)c3c2O1
InChIKey: STYQYOHXCPHKKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 120 secs by Ellman spectroscopic method
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 472.58, ALogP 7.31, HBA 5, HBD 1, PSA 76.74, QED 0.22
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
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: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from rat NET in rat cerebral cortex
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
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: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from rat NET in rat cerebral cortex
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
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), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltage clamp electrophysiology assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltage clamp electrophysiology assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltage clamp electrophysiology assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 337.81, ALogP 4.67, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CC(C)CCC(=O)Oc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: FRIZMQICGPXSSF-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 = 2706 nM (pChEMBL 5.570000171661377)
Descriptors: MW 384.38, ALogP 3.92, HBA 7, HBD 3, PSA 117.2, QED 0.35
Compound (SMILES): CCCCCCCC(=O)Oc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: CEINHJBNLHNROK-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 = 8557 nM (pChEMBL 5.070000171661377)
Descriptors: MW 412.44, ALogP 4.84, HBA 7, HBD 3, PSA 117.2, QED 0.21
Compound (SMILES): O=C(c1ccc(F)c(O)c1)c1ccc(-c2cccc(O)c2)s1
InChIKey: ABEQSTQSKGXZCH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
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 presence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 1191 nM (pChEMBL 5.920000076293945)
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 presence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 54.8 nM (pChEMBL 7.260000228881836)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
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: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 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 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 = 26.7 nM (pChEMBL 7.570000171661377)
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 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 = 7.6 nM (pChEMBL 8.119999885559082)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 by alpha-screening
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
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: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 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: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 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(-c2cnc(N)c(-c3ccc(C(=O)O)cc3C)n2)cc(OC)c1OC
InChIKey: IZHUCFATOAHISF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.42, ALogP 3.43, HBA 7, HBD 2, PSA 116.79, QED 0.65
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: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 469.62, ALogP 4.81, HBA 5, HBD 2, PSA 84.86, QED 0.52
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(Cl)c1O
InChIKey: CDMZVEYFVXRTRW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 504.07, ALogP 5.46, HBA 5, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccn3)c2cc(=O)n1CC1CCOC1
InChIKey: AUIALHSAPYYLKN-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.56, ALogP 3.35, HBA 9, HBD 0, PSA 83.94, QED 0.39
Compound (SMILES): CCOCCCn1c(C)c2c(=O)n(-c3ccccc3Cl)n(Cc3ccccn3)c2cc1=O
InChIKey: RYGPVTKHNQSBNJ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.94, ALogP 3.79, HBA 7, HBD 0, PSA 71.05, QED 0.38
Compound (SMILES): COCCCn1c(CN(C)Cc2ccccc2)c2c(=O)n(-c3ccc(F)cc3Cl)[nH]c2cc1=O
InChIKey: KZFGWGKWQXABEX-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 484.96, ALogP 3.94, HBA 6, HBD 1, PSA 72.26, QED 0.37
Compound (SMILES): COCCn1c(COc2ccc(F)cc2)c2c(=O)n(CCN3CCOCC3)[nH]c2cc1=O
InChIKey: BHIJBNMXZGAWNV-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 446.48, ALogP 1.19, HBA 8, HBD 1, PSA 90.72, QED 0.53
Compound (SMILES): O=C(O)[C@@H]1CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: GJQONOYIKURBSD-IYRGYZHQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.54, ALogP 4.81, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): CCC(C)C(=O)c1c(O)c2c(c3c(-c4ccccc4)cc(=O)oc13)OC(C)(CCC=C(C)C)C=C2
InChIKey: GEYVIFNRNUBPHZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 120 secs by Ellman spectroscopic method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 472.58, ALogP 7.31, HBA 5, HBD 1, PSA 76.74, QED 0.22
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)c(C(=O)C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O
InChIKey: UUCAKUXYHNRXRO-XMHGGMMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 120 secs by Ellman spectroscopic method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.57, ALogP 6.95, HBA 5, HBD 2, PSA 87.74, QED 0.22
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
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: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from rat NET in rat cerebral cortex
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
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: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from rat NET in rat cerebral cortex
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 352.52, ALogP 4.29, HBA 3, HBD 1, PSA 24.5, QED 0.65
Compound (SMILES): CC[C@H]1O[C@@H](NC(=S)N/N=C/c2cccc(Cl)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DZHSWWOGOLVDIF-XUYIYWCOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 373.86, ALogP 0.36, HBA 6, HBD 5, PSA 106.34, QED 0.29
Compound (SMILES): CC[C@H]1O[C@@H](NC(=S)N/N=C/c2cccc(Br)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HSDJDKSHORWJEO-XUYIYWCOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b
Measurement: IC50 = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.31, ALogP 0.46, HBA 6, HBD 5, PSA 106.34, QED 0.27
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
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), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltage clamp electrophysiology assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltage clamp electrophysiology assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 372.26, ALogP 4.42, HBA 3, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): O=C(Nc1cccnc1)c1cncc(-c2ccc(Cl)cc2)n1
InChIKey: JJSHHDVJICWJAP-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 310.74, ALogP 3.44, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=C(Oc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12)c1ccccc1
InChIKey: QTDXUYYBTJTRHA-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 = 11174 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.35, ALogP 3.8, HBA 7, HBD 3, PSA 117.2, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Oc2cc(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c23)cc1
InChIKey: LDYNATLHPFCQHO-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 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 404.37, ALogP 4.1, HBA 7, HBD 3, PSA 117.2, QED 0.27
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)c3cccc(O)c3)s2)cc1O
InChIKey: RBGSBCAVZRJPMY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
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: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 1752 nM (pChEMBL 5.760000228881836)
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 Arg-AMC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
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 C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
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 C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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 C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 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 = 30.7 nM (pChEMBL 7.510000228881836)
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 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 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.53, ALogP 2.94, HBA 7, HBD 1, PSA 80.28, QED 0.36