lovingscience/chembl-v37-raw-activities huggingface dataset:
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 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: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast 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 analysis
Measurement: IC50 = 65400 nM (pChEMBL 4.179999828338623)
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: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by mobility shift assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 300.44, ALogP 4.72, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CCc1cc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)ccc1C(=O)O
InChIKey: HSIZTEGDZXKHAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 409.44, ALogP 3.68, HBA 7, HBD 2, PSA 116.79, QED 0.61
Compound (SMILES): Cc1nc2c(=O)n(Cc3ccccc3)nc(-c3cccc(F)c3)c2c2cc(-c3ccccc3)nn12
InChIKey: MKVDHMOSPZSDBF-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 = 3245 nM (pChEMBL 5.489999771118164)
Descriptors: MW 461.5, ALogP 5.27, HBA 6, HBD 0, PSA 65.08, QED 0.36
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: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
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: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 595.52, ALogP 5.41, HBA 5, HBD 2, PSA 84.86, QED 0.3
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3)n(Cc3ccc(F)cc3)c2cc(=O)n1CCc1c[nH]c2ccccc12
InChIKey: GQGQOPNIMHBAOH-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 492.55, ALogP 5.17, HBA 5, HBD 1, PSA 64.72, QED 0.35
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3)n(Cc3ccccc3Cl)c2cc(=O)n1CCCN1CCCC1=O
InChIKey: OPWIRJKWKBGRBM-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 490.99, ALogP 3.98, HBA 6, HBD 0, PSA 69.24, QED 0.39
Compound (SMILES): O=c1c2c(CN3CCCC3)n(CCc3ccccn3)c(=O)cc2[nH]n1-c1ccc(F)cc1Cl
InChIKey: KDLREDKHWFPVCT-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 467.93, ALogP 3.51, HBA 6, HBD 1, PSA 75.92, QED 0.47
Compound (SMILES): CN(Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccncc1)c1ccccc1
InChIKey: JBMFBKALKQFKHF-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 = 151 nM (pChEMBL 6.820000171661377)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 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 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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 391.51, ALogP 3.54, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): CC(C)CCC(C)(O)C1(C)Cc2c(O)c(C(=O)CC(C)C)c3oc(=O)cc(-c4ccccc4)c3c2O1
InChIKey: PABMLJMVAOFHKY-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 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 492.61, ALogP 6.28, HBA 6, HBD 2, PSA 96.97, QED 0.28
Compound (SMILES): CC(C)CC(=O)c1c(O)c2c(c3c(-c4ccccc4)cc(=O)oc13)OC(C)(C)C=C2
InChIKey: DJKBNLZZTMVBGL-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.46, ALogP 5.58, HBA 5, HBD 1, PSA 76.74, QED 0.45
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 370.58, ALogP 6.52, HBA 2, HBD 1, PSA 29.46, QED 0.44
Compound (SMILES): CNCCC(c1ccccc1)c1cccc2ccccc12
InChIKey: JVFNSIKIQKMQQH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 275.39, ALogP 4.58, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QKXPBDVHRMAYIE-MFTMTNFDSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 355.42, ALogP -0.59, HBA 7, HBD 6, PSA 126.57, QED 0.24
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 1891 nM (pChEMBL 5.71999979019165)
Descriptors: MW 387.96, ALogP 2.48, HBA 5, HBD 3, PSA 66.21, QED 0.61
Compound (SMILES): O=C(NCc1cccnc1)c1cncc(-c2ccc(Cl)cc2)n1
InChIKey: RTLCJBCGHVLAIU-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 324.77, ALogP 3.12, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=C(NCc1cccnc1N1CCOCC1)c1cncc(-c2ccc(Cl)cc2)n1
InChIKey: NEGLDDATOGSCRT-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 = 37 nM (pChEMBL 7.429999828338623)
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: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.63
Compound (SMILES): CCOc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: AMNGHMSGIHDILP-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 = 2213 nM (pChEMBL 5.659999847412109)
Descriptors: MW 314.29, ALogP 2.98, HBA 6, HBD 3, PSA 100.13, QED 0.64
Compound (SMILES): CCCOc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: KEPHBFIAQUQTIR-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 = 3072 nM (pChEMBL 5.510000228881836)
Descriptors: MW 328.32, ALogP 3.37, 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 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 = 8 nM (pChEMBL 8.100000381469727)
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 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 = 19 nM (pChEMBL 7.71999979019165)
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 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 = 16 nM (pChEMBL 7.800000190734863)
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 presence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 23100 nM (pChEMBL 4.639999866485596)
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 presence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
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 C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
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 C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
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 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 = 99.4 nM (pChEMBL 7)
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 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): CCN(CC)CCCNS(=O)(=O)c1cc(OC)ccc1OC
InChIKey: XDTXBRPWMNLHTI-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 330.45, ALogP 1.71, HBA 5, HBD 1, PSA 67.87, QED 0.66
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1n[nH]c2cccc(N3CCNCC3)c12
InChIKey: JVYBUDAKIPGWTM-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 360.41, ALogP 1.94, HBA 5, HBD 2, PSA 78.09, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1n[nH]c2cccc(N3CCNCC3)c12
InChIKey: RWEXLAPXUHWLEY-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 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 376.87, ALogP 2.46, HBA 5, HBD 2, PSA 78.09, QED 0.73
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: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 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: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 402.45, ALogP 2.3, HBA 8, HBD 2, PSA 120.03, QED 0.75
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)c(Cl)cc1O
InChIKey: MYABVMIBRSQYTE-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 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 504.07, ALogP 5.46, HBA 5, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)c(Br)cc1O
InChIKey: AMOOPMVEACCAIL-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 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 548.52, ALogP 5.57, HBA 5, HBD 2, PSA 84.86, QED 0.4
Compound (SMILES): COc1cccc(CC(=O)n2c3cc(=O)n(Cc4cccnc4)c(C)c3c(=O)n2-c2ccccc2)c1
InChIKey: JRTSNHBIOXBCOR-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 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 480.52, ALogP 3.6, HBA 8, HBD 0, PSA 88.12, QED 0.37
Compound (SMILES): CC(=O)n1c2cc(=O)n(Cc3cccnc3)c(C)c2c(=O)n1-c1ccccc1C
InChIKey: LYYGRRLCQFSUTF-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 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 388.43, ALogP 2.67, HBA 7, HBD 0, PSA 78.89, QED 0.54
Compound (SMILES): COc1cccc(N2CCN(Cc3c4c(=O)n(-c5ccccc5Cl)[nH]c4cc(=O)n3C)CC2)c1
InChIKey: PHGJTVIQXZDFDQ-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 479.97, ALogP 3, HBA 7, HBD 1, PSA 75.5, QED 0.48
Compound (SMILES): CN(Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1CCc1ccccn1)c1ccccc1
InChIKey: NTNUCNNNZOVXED-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 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 485.98, ALogP 4.41, HBA 6, HBD 1, PSA 75.92, QED 0.37
Compound (SMILES): CC1(C(=O)O)CCN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: HDDLHPPRMNRBQB-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 = 15.85 nM (pChEMBL 7.800000190734863)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 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): CC(C)=CCC/C(C)=C/Cc1c(O)c(C(=O)CC(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O
InChIKey: DDEGGXJLPSRCOB-XSFVSMFZSA-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 474.6, ALogP 7.34, HBA 5, HBD 2, PSA 87.74, QED 0.19
Compound (SMILES): CCC(C)C(=O)c1c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2c(-c3ccccc3)cc(=O)oc12
InChIKey: NTNREFYHTKELSQ-XDJHFCHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 120 secs by Ellman spectroscopic method
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 474.6, ALogP 7.34, HBA 5, HBD 2, PSA 87.74, QED 0.19
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc2ccccc2)c1
InChIKey: OOOHDCHGOXCPHM-ICSRJNTNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
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 = 18200 nM (pChEMBL 4.739999771118164)
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
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), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltage clamp electrophysiology assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 409.88, ALogP 2.96, HBA 6, HBD 1, PSA 80.24, QED 0.7
Compound (SMILES): O=C(NCc1cnccc1N1CCOCC1)c1cncc(-c2ccc(Cl)cc2)n1
InChIKey: OWOWAFKTRPQGDX-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 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 409.88, ALogP 2.96, HBA 6, HBD 1, PSA 80.24, QED 0.7
Compound (SMILES): CC(C)Oc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: OPMWPKGBXFCEOL-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 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 328.32, ALogP 3.36, HBA 6, HBD 3, PSA 100.13, QED 0.64
Compound (SMILES): CCCCOc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: DKLNUQLIDFTIQQ-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 = 2401.92 nM (pChEMBL 5.619999885559082)
Descriptors: MW 342.35, ALogP 3.76, HBA 6, HBD 3, PSA 100.13, QED 0.48
Compound (SMILES): CC(C)COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: GVDJNRKPWYRFAZ-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 = 4798 nM (pChEMBL 5.320000171661377)
Descriptors: MW 342.35, ALogP 3.61, HBA 6, HBD 3, PSA 100.13, QED 0.63
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccc(O)c(Cl)c2)s1
InChIKey: GDAIBYWANOLHNN-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 = 5 nM (pChEMBL 8.300000190734863)
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 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 = 86 nM (pChEMBL 7.070000171661377)
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 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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 326.37, ALogP 4.07, HBA 5, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): CCC(NC(=O)c1c(N)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: WHYVQTNGHLVEHF-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 381.48, ALogP 5.37, HBA 3, HBD 2, PSA 68.01, QED 0.49
Compound (SMILES): O=C(NCc1ccccn1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: SVVHSXUSWLXLBY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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 presence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
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 presence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 10 nM (pChEMBL 8)
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 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 462.99, 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 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 462.99, ALogP 3.46, HBA 7, HBD 1, PSA 80.28, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)c2n[nH]c3cccc(N4CCNCC4)c23)cc1
InChIKey: SJAUEJQIVFASOP-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 356.45, ALogP 2.11, HBA 5, HBD 2, PSA 78.09, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)c2n[nH]c3cccc(N4CCNCC4)c23)cc1
InChIKey: VSIYGSHVTCGALF-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 372.45, ALogP 1.81, HBA 6, HBD 2, PSA 87.32, QED 0.73
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: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 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: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 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): COc1cc(-c2cnc(N)c(N3CC[C@H](C(=O)O)[C@H](C)C3)n2)cc(OC)c1OC
InChIKey: PKQMCKYXYCALMZ-YPMHNXCESA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 402.45, ALogP 2.3, HBA 8, HBD 2, PSA 120.03, QED 0.75
Compound (SMILES): Cc1nc2c(=O)n(Cc3ccccc3)nc(-c3ccncc3)c2c2cc(-c3ccccc3)nn12
InChIKey: VSILZVWVDRTSER-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 = 43.6 nM (pChEMBL 7.360000133514404)
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 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 = 71.8 nM (pChEMBL 7.139999866485596)
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: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 595.52, ALogP 5.41, HBA 5, HBD 2, PSA 84.86, QED 0.3
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(Cl)c1OC(C)=O
InChIKey: VKHYMJRJTSYSDO-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 546.1, ALogP 5.68, HBA 6, HBD 1, PSA 90.93, QED 0.31
Compound (SMILES): CC(=O)n1c2cc(=O)n(Cc3cccnc3)c(C)c2c(=O)n1-c1ccccc1Cl
InChIKey: GSMXKBFSEMWKIU-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 408.85, ALogP 3.02, HBA 7, HBD 0, PSA 78.89, QED 0.52
Compound (SMILES): Cc1c2c(=O)n(-c3nc(-c4ccccc4)cs3)[nH]c2cc(=O)n1C
InChIKey: IVVYYDQEOSJUJU-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 = 1947 nM (pChEMBL 5.710000038146973)
Descriptors: MW 338.39, ALogP 2.45, HBA 6, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): CN(Cc1ccccc1)Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccn(C)n1
InChIKey: SHCHYYQOTUASPQ-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 488.98, ALogP 3.55, HBA 7, HBD 1, PSA 80.85, QED 0.38
Compound (SMILES): O=c1c2c(COCc3ccccc3)n(Cc3cnccn3)c(=O)cc2[nH]n1-c1ccccc1Cl
InChIKey: TULJLCAZHLOETP-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 473.92, ALogP 3.69, HBA 7, HBD 1, PSA 94.8, QED 0.39
Compound (SMILES): O=C(O)C1=CCN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: VFKIKYZNUCGJGD-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.5, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=C(O)C1=CCCN(C2CCC3(Cc4cc(F)ccc4Cc4ccccc43)C2)C1
InChIKey: PXJLHYOGLFJGQN-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 391.49, ALogP 4.48, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): CC(C)CC(=O)c1c(O)c2c(c3c(-c4ccccc4)cc(=O)oc13)OC(C(C)(C)O)C2
InChIKey: XQVNGPCRGYMCIR-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.48, ALogP 4.47, HBA 6, HBD 2, PSA 96.97, QED 0.47
Compound (SMILES): O=C1NC(=O)c2c1cc(C(=O)NCc1ccccc1)c1[nH]c3ccccc3c21
InChIKey: UZNAXAGXPGSSRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.38, ALogP 3.13, HBA 3, HBD 3, PSA 91.06, QED 0.48
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1.Cl
InChIKey: VMKLHBDAKACSJD-YFUYRHFLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): O=C(NCc1cccnc1N1CCCC1)c1cncc(-c2ccc(Cl)cc2)n1
InChIKey: XUEHBVFEQMVDHJ-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 393.88, ALogP 3.72, HBA 5, HBD 1, PSA 71.01, QED 0.71
Compound (SMILES): CCOc1ccc(-c2cncc(C(=O)Nc3cc(C)cc(C)c3)n2)cc1
InChIKey: KFGUDEORIBZTGM-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 347.42, ALogP 4.41, HBA 4, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CC(C)CCOc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: FVKBSJDCNRPJIR-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 = 3428 nM (pChEMBL 5.460000038146973)
Descriptors: MW 356.37, ALogP 4, HBA 6, HBD 3, PSA 100.13, QED 0.6
Compound (SMILES): CCCCCCOc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: LCDAQMVGRRZCQX-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 = 4575 nM (pChEMBL 5.340000152587891)
Descriptors: MW 370.4, ALogP 4.54, HBA 6, HBD 3, PSA 100.13, QED 0.42
Compound (SMILES): CCc1cc(-c2ccc(C(=O)c3cccc(O)c3)s2)ccc1O
InChIKey: VKLRIPXITOKYKX-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 324.4, ALogP 4.62, HBA 4, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): Cc1cc(-c2ncc(C(=O)c3cccc(O)c3)s2)ccc1O
InChIKey: GDFMYEFJACGIFR-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 311.36, ALogP 3.76, HBA 5, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): CC1CN(Cc2ccccc2)CCC1N1C(=O)Cc2ccccc21
InChIKey: LQMJWHNITHLMNQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 320.44, ALogP 3.49, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CCC(NC(=O)c1c(N)c(-c2cccc(F)c2)nc2ccccc12)c1ccccc1
InChIKey: NVWGATMYFMKIAB-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.47, ALogP 5.5, HBA 3, HBD 2, PSA 68.01, QED 0.47
Compound (SMILES): CCC(NC(=O)c1c(N)c(-c2ccc(F)cc2)nc2ccccc12)c1ccccc1
InChIKey: LFPHCJQVYUTBSB-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.47, ALogP 5.5, HBA 3, HBD 2, PSA 68.01, QED 0.47
Compound (SMILES): CCC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccn1
InChIKey: ZUKHCFDOVYFUHP-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 367.45, ALogP 5.18, HBA 3, HBD 1, PSA 54.88, QED 0.53
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-ACIOBRDBSA-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 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 574.73, ALogP 1.74, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): O=C1NC(=O)N(COCCO)C(=O)C1Cc1cccc(OCc2ccccc2)c1
InChIKey: KTBGXWUGOOTKNO-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 398.42, ALogP 1.47, HBA 6, HBD 2, PSA 105.17, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Cn2cc(-c3ccccc3)nn2)cc1
InChIKey: ZHRUTUIMKHUCBT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src after 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.33, ALogP 2.84, HBA 5, HBD 0, PSA 57.01, QED 0.68
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cc(Cl)ccc2c1=O
InChIKey: PYCJRTFNOGPLEL-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 462.99, ALogP 3.46, HBA 7, HBD 1, PSA 80.28, QED 0.35
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(Cl)cccc2c1=O
InChIKey: XVBPOYYIPRSULQ-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 = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 462.99, ALogP 3.46, HBA 7, HBD 1, PSA 80.28, QED 0.35
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SJZZRXMQSAXCFD-ZCBMJONGSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 418.66, ALogP 5.76, HBA 3, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1n[nH]c2cccc(N3CCNCC3)c12
InChIKey: CZHROXCCCQHSMO-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 392.48, ALogP 2.96, HBA 5, HBD 2, PSA 78.09, QED 0.56
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccccc4)c3c2)CC1
InChIKey: SVLOBFJUUCMSOY-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 356.45, ALogP 2.15, HBA 5, HBD 1, PSA 69.3, QED 0.78
Compound (SMILES): CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCN(C)CC3)ccc21
InChIKey: LFXPBNDNUNSBSH-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 462.62, ALogP 4.43, HBA 6, HBD 0, PSA 58.44, QED 0.44
Compound (SMILES): CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: JJOOPJBXZHKRLQ-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 448.59, ALogP 4.09, HBA 6, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1)C[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: VNUQQIBXPYYBII-WJOKGBTCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 590.19, ALogP 5.3, HBA 5, HBD 1, PSA 64.09, QED 0.26
Compound (SMILES): COc1cc(-c2cnc(N)c(N3CC[C@H](C(=O)O)[C@@H](C)C3)n2)cc(OC)c1OC
InChIKey: PKQMCKYXYCALMZ-AAEUAGOBSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 402.45, ALogP 2.3, HBA 8, HBD 2, PSA 120.03, QED 0.75
Compound (SMILES): CCCc1nc2c(=O)n(Cc3ccccc3)nc(-c3ccncc3)c2c2cc(-c3ccccc3)nn12
InChIKey: ZGGYOILMOSVVLZ-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 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 472.55, ALogP 5.17, HBA 7, HBD 0, PSA 77.97, QED 0.33
Compound (SMILES): CC(C)c1nc2c(=O)n(Cc3ccccc3)nc(-c3ccncc3)c2c2cc(-c3ccccc3)nn12
InChIKey: SLEPPLXCGFHNMN-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 = 192.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 472.55, ALogP 5.34, HBA 7, HBD 0, PSA 77.97, QED 0.34
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(Br)c1N
InChIKey: FJRBKSBLUCQFJJ-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 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 547.53, ALogP 5.44, HBA 5, HBD 2, PSA 90.65, QED 0.32
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(I)c1OC(C)=O
InChIKey: FEWALVDCMIKQBW-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 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 637.56, ALogP 5.63, HBA 6, HBD 1, PSA 90.93, QED 0.21
Compound (SMILES): Cc1c2c(=O)n(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)[nH]c2cc(=O)n1C
InChIKey: RTHIKBFTYSTIHR-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 = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.48, ALogP -0.34, HBA 8, HBD 1, PSA 113.3, QED 0.62
Compound (SMILES): Cc1c2c(=O)n(-c3ccc(F)cc3Cl)[nH]c2cc(=O)n1C
InChIKey: JSZBTGWTGLVHSN-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 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 307.71, ALogP 2.12, HBA 4, HBD 1, PSA 59.79, QED 0.75