lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(C#Cc2cccc(-c3noc(=O)[nH]3)c2)cc1
InChIKey: AADHLRRKRYIBSN-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Activity at human RARbeta ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.38, ALogP 3.73, HBA 3, HBD 1, PSA 58.89, QED 0.7
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: OQVLOWLEEHYBJH-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition Assay: Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percent activity remaining in the presence of the inhibitor in comparison to the solvent only control was quantified.
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 332.44, ALogP 5.13, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C#Cc3ccc(-c4noc(=O)[nH]4)cc3)ccc21
InChIKey: XLEZJKPLVACZAN-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Activity at human RARbeta ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 372.47, ALogP 4.78, HBA 3, HBD 1, PSA 58.89, QED 0.63
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C#Cc3cccc(-c4noc(=O)[nH]4)c3)ccc21
InChIKey: JAXNFXXLIWESFR-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Activity at human RARbeta ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.47, ALogP 4.78, HBA 3, HBD 1, PSA 58.89, QED 0.63
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(-c4noc(=O)[nH]4)cc3)ccc21
InChIKey: CYYUVCTYGGLIIB-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Activity at human RARbeta ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.47, ALogP 4.63, HBA 4, HBD 2, PSA 87.99, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIKey: OGQICQVSFDPSEI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.47, ALogP 4.43, HBA 4, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIKey: QULDDKSCVCJTPV-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from dog Grp94 after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 318.77, ALogP 2.13, HBA 7, HBD 1, PSA 91.74, QED 0.74
Compound (SMILES): CNc1nc(-c2ccco2)c(C(=O)c2ccccc2)s1
InChIKey: VVCBHFZICJIYTO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.34, ALogP 3.68, HBA 5, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): CC(C)CNc1nc(-c2ccco2)c(C(=O)c2ccccc2)s1
InChIKey: MYVPXLHJBRJPSV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 326.42, ALogP 4.7, HBA 5, HBD 1, PSA 55.13, QED 0.67
Compound (SMILES): COCCNc1nc(-c2ccco2)c(C(=O)c2ccccc2)s1
InChIKey: KWZVOZYJVSTZBL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 328.39, ALogP 3.69, HBA 6, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): COC(C)CNc1nc(-c2ccco2)c(C(=O)c2ccccc2)s1
InChIKey: LCQMEUVWVNWEOX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.42, ALogP 4.08, HBA 6, HBD 1, PSA 64.36, QED 0.66
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccco2)c(C(=O)c2ccccc2)s1
InChIKey: QCWIIINNGDMPMR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 355.42, ALogP 3.18, HBA 6, HBD 2, PSA 84.23, QED 0.5
Compound (SMILES): CC(=O)N1CCC(Nc2nc(-c3ccco3)c(C(=O)c3ccccc3)s2)CC1
InChIKey: IOGXGBJVAXMMAH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 395.48, ALogP 4.06, HBA 6, HBD 1, PSA 75.44, QED 0.66
Compound (SMILES): O=C(Oc1ccccc1)c1ccc(C2=NCCN2)cc1
InChIKey: KBQKAAWDURESJQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Binding affinity to MAOB imidazoline binding site in rat brain mitochondrial homogenate assessed as 4-hydroxyquinoline production by spectrophotometry
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 266.3, ALogP 2.26, HBA 4, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: FVWXUWAWIYLUJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by CO2 hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 212.27, ALogP -0.24, HBA 3, HBD 2, PSA 86.18, QED 0.67
Compound (SMILES): COc1c(C(C)(C)C)cc(-c2cc(=S)ss2)cc1C(C)(C)C
InChIKey: ADYCDQRKYSUEAJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in Sf21 cells assessed as effect on prostaglandin E2 production by ELISA
Measurement: IC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 352.59, ALogP 6.81, HBA 4, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(-c2cc(=S)ss2)cc(C(C)(C)C)c1O
InChIKey: XXWZFMCFBPXXFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human platelet COX1 assessed as effect on prostaglandin E2 production by ELISA
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 338.56, ALogP 6.51, HBA 4, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): O=C(c1ccccc1)c1sc(NC2CCN(Cc3ccccc3F)CC2)nc1-c1ccco1
InChIKey: HVKJEQVCCNXTHI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 461.56, ALogP 5.85, HBA 6, HBD 1, PSA 58.37, QED 0.35
Compound (SMILES): O=C(c1ccccc1)c1sc(NCc2ccc(F)c(F)c2)nc1-c1ccco1
InChIKey: PJBOAYIIKGMTMD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 396.42, ALogP 5.52, HBA 5, HBD 1, PSA 55.13, QED 0.44
Compound (SMILES): O=C(c1ccccc1)c1sc(NCc2ccco2)nc1-c1ccco1
InChIKey: LLLDLOJFFPPLKI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 350.4, ALogP 4.84, HBA 6, HBD 1, PSA 68.27, QED 0.5
Compound (SMILES): O=C(c1ccccc1)c1sc(NCc2cccs2)nc1-c1ccco1
InChIKey: IYYGANUHKCRQPE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 366.47, ALogP 5.31, HBA 6, HBD 1, PSA 55.13, QED 0.47
Compound (SMILES): O=C(c1ccccc1)c1sc(NCCc2ccc3c(c2)OCO3)nc1-c1ccco1
InChIKey: ORZFUSWWXUVGND-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.47, ALogP 5.02, HBA 7, HBD 1, PSA 73.59, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccccc1
InChIKey: SYOVEDOWOXNOJG-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN([C@@H](CCCCN)C(=O)NCc2ccccc2)C1=O
InChIKey: IAPCGFXZQBWWFU-CHQNGUEUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 290.1 nM (pChEMBL 6.539999961853027)
Descriptors: MW 585.75, ALogP 2.76, HBA 6, HBD 5, PSA 150.78, QED 0.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN([C@@H](CC(=O)O)C(=O)NCc2ccccc2)C1=O
InChIKey: OIOMSKUPICZAGT-KCHLEUMXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 629.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 572.66, ALogP 2.11, HBA 6, HBD 5, PSA 162.06, QED 0.25
Compound (SMILES): Clc1ccc(C2=NCCN2)c(Cl)c1
InChIKey: DSQMJENLNWSEMO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Binding affinity to MAOB imidazoline binding site in rat brain mitochondrial homogenate assessed as 4-hydroxyquinoline production by spectrophotometry
Measurement: Ki = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 215.08, ALogP 2.34, HBA 2, HBD 1, PSA 24.39, QED 0.76
Compound (SMILES): CC(=O)NC1Cc2ccc(S(=O)(=O)O)cc2C1
InChIKey: YEEWPYLDOKFULS-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by CO2 hydration assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 255.29, ALogP 0.54, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): O=C(c1ccccc1)c1sc(NCCc2cccs2)nc1-c1ccco1
InChIKey: GHMVNUPBBMBPQG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki > 6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 380.49, ALogP 5.35, HBA 6, HBD 1, PSA 55.13, QED 0.44
Compound (SMILES): O=C(c1ccccc1)c1sc(NCCCc2ccccc2)nc1-c1ccco1
InChIKey: VZEXLUMZSFKUJP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.49, ALogP 5.68, HBA 5, HBD 1, PSA 55.13, QED 0.31
Compound (SMILES): CN(C)c1nc(-c2ccco2)c(C(=O)c2ccccc2)s1
InChIKey: ZFPWYHVOECDVBQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.37, ALogP 3.7, HBA 5, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)c1nc(-c2ccco2)c(C(=O)c2ccccc2)s1
InChIKey: HGFUXSJCWBETFB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 374.47, ALogP 5.27, HBA 5, HBD 0, PSA 46.34, QED 0.43
Compound (SMILES): CN(Cc1ccco1)c1nc(-c2ccco2)c(C(=O)c2ccccc2)s1
InChIKey: DKICFZCZJPNDET-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 364.43, ALogP 4.86, HBA 6, HBD 0, PSA 59.48, QED 0.46
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CNC1=O
InChIKey: QBXKIGHVYCRJPK-OALUTQOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 367.8 nM (pChEMBL 6.429999828338623)
Descriptors: MW 367.45, ALogP 1.24, HBA 4, HBD 4, PSA 104.45, QED 0.65
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N[C@H]1Cc2ccccc2CNC1=O)N(C)C
InChIKey: XNYZNBPSFSIZKH-SFTDATJTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 395.5, ALogP 1.84, HBA 4, HBD 3, PSA 81.67, QED 0.72
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)NCc2ccccc2)C1=O
InChIKey: DGSVUCDQWMCAPS-XCZPVHLTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 357.9 nM (pChEMBL 6.449999809265137)
Descriptors: MW 553.66, ALogP 2.75, HBA 5, HBD 5, PSA 140.55, QED 0.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)OCc2ccccc2)C1=O
InChIKey: BGOKTINXYLZNSY-XCZPVHLTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 4065 nM (pChEMBL 5.389999866485596)
Descriptors: MW 554.65, ALogP 3.17, HBA 6, HBD 4, PSA 137.75, QED 0.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)NCc2ccccc2)C1=O
InChIKey: DGSVUCDQWMCAPS-XTEPFMGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 553.66, ALogP 2.75, HBA 5, HBD 5, PSA 140.55, QED 0.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)NCc2ccccc2)C1=O)N(C)C
InChIKey: AEPMYORXXJWXPR-VEEOACQBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 581.72, ALogP 3.35, HBA 5, HBD 4, PSA 117.77, QED 0.24
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O
InChIKey: CRPZPOFLOPEEFP-FPOVZHCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 464.52, ALogP 1.51, HBA 5, HBD 5, PSA 148.75, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O)N(C)C
InChIKey: XTEHMRJXZGIECL-UPVQGACJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 874.5 nM (pChEMBL 6.059999942779541)
Descriptors: MW 492.58, ALogP 2.12, HBA 5, HBD 4, PSA 125.97, QED 0.4
Compound (SMILES): COc1cc(C)c(CCCN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: MYPQGCUDQYBJLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 491.57, ALogP 4.49, HBA 7, HBD 4, PSA 121.19, QED 0.26
Compound (SMILES): CCCN1CCC(Oc2ccc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)c2)CC1
InChIKey: HZGCLKXERMMKEB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 1258 nM (pChEMBL 5.900000095367432)
Descriptors: MW 533.61, ALogP 4.94, HBA 8, HBD 4, PSA 130.42, QED 0.23
Compound (SMILES): CCCN1CCC(Oc2cc(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)c(OC)cc2Cl)CC1
InChIKey: GGQTUXCKDZGJDL-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Displacement of BODIPY TR-ADP from human GRK2 preincubated for 10 mins followed by compound addition and measured after 10 to 15 mins by fluorescence polarization displacement assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 568.05, ALogP 5.6, HBA 8, HBD 4, PSA 130.42, QED 0.19
Compound (SMILES): CCOC(=O)C(Cc1ccc(Cl)cc1)N(C(=O)c1cccc2ccccc12)C1CCC2(CC1)OCCO2
InChIKey: BBJLFAYVLUMMBT-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at C5a receptor assessed as inhibition of C5a-induced elastase release in human neutrophils during degranulation preincubated 5 mins prior to C5a challenge using p-nitroanilide as substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 522.04, ALogP 5.8, HBA 5, HBD 0, PSA 65.07, QED 0.37
Compound (SMILES): Cc1nc(-c2c(-c3ccc(O)cc3O)noc2C(F)(F)F)cs1
InChIKey: FYZLHMNCPBFJAV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.3, ALogP 4.2, HBA 6, HBD 2, PSA 79.38, QED 0.73
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(N(C)C)cc1)C(=O)O
InChIKey: HLSVAMGQMKPXOP-RISCZKNCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 356.51, ALogP 2.12, HBA 5, HBD 3, PSA 69.64, QED 0.59
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccccc1)C(=O)O
InChIKey: BWBMGYXXENMIJX-PWSUYJOCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 313.44, ALogP 2.06, HBA 4, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): O=C(c1ccccc1)c1sc(N(Cc2ccccc2)Cc2ccco2)nc1-c1ccco1
InChIKey: UXTNNVIYBQKXOL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.52, ALogP 6.43, HBA 6, HBD 0, PSA 59.48, QED 0.26
Compound (SMILES): CN(CCc1cccs1)c1nc(-c2ccco2)c(C(=O)c2ccccc2)s1
InChIKey: YNKWDHWPAYXFLC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 5.37, HBA 6, HBD 0, PSA 46.34, QED 0.4
Compound (SMILES): O=C(c1ccccc1)c1sc(N(CCc2cccs2)Cc2ccccc2)nc1-c1ccco1
InChIKey: CODZQUKWDQBJNQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.62, ALogP 6.94, HBA 6, HBD 0, PSA 46.34, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O
InChIKey: CRPZPOFLOPEEFP-PZJWPPBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 464.52, ALogP 1.51, HBA 5, HBD 5, PSA 148.75, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O)N(C)C
InChIKey: XTEHMRJXZGIECL-VWNXMTODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 2.12, HBA 5, HBD 4, PSA 125.97, QED 0.4
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C)n1
InChIKey: INFGJUQNPPGDNS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 494.48, ALogP 6.34, HBA 6, HBD 3, PSA 101.06, QED 0.29
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccc(C(F)(F)F)cc4[nH]3)cc2C)n1
InChIKey: ATRPQMWXVVIWMO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 491.48, ALogP 6.32, HBA 7, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: NACGODPXQGEECG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 3162 nM (pChEMBL 5.5)
Descriptors: MW 492.52, ALogP 3.19, HBA 8, HBD 5, PSA 150.29, QED 0.24
Compound (SMILES): COc1cc(C)c(NC(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: IKWHWJFNGWUVIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.54, ALogP 3.5, HBA 8, HBD 5, PSA 150.29, QED 0.23
Compound (SMILES): COc1ccc(N(C)C(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: WLEKHBHSQHEZQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 506.54, ALogP 3.22, HBA 8, HBD 4, PSA 141.5, QED 0.27
Compound (SMILES): COc1cc(C)c(N(C)C(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: ZUXJDKZUOTZPMQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 520.57, ALogP 3.52, HBA 8, HBD 4, PSA 141.5, QED 0.26
Compound (SMILES): CCN(CC)CC(=O)N1CCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)cc21
InChIKey: ASLJKKCVGZGUQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 546.61, ALogP 3.92, HBA 8, HBD 4, PSA 141.5, QED 0.23
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCCC1)CC2
InChIKey: QUMKTRJRHYFANK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 544.59, ALogP 3.68, HBA 8, HBD 4, PSA 141.5, QED 0.26
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCC1)CC2
InChIKey: DUOSEXDXCYSSSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 530.56, ALogP 3.29, HBA 8, HBD 4, PSA 141.5, QED 0.27
Compound (SMILES): C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-FQZPYLGXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CCCCCCCCCC(=O)NC1CCc2cc(S(N)(=O)=O)ccc21
InChIKey: SPSWDZHTRIEMAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by CO2 hydration assay
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 366.53, ALogP 3.58, HBA 3, HBD 2, PSA 89.26, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: DDFGJRFLAQJLCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by CO2 hydration assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 380.85, ALogP 1.89, HBA 4, HBD 2, PSA 98.49, QED 0.85
Compound (SMILES): COC(=O)C(Cc1ccc(Cl)cc1)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2
InChIKey: KIAVXLCRALURJT-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at C5a receptor assessed as inhibition of C5a-induced elastase release in human neutrophils during degranulation preincubated 5 mins prior to C5a challenge using p-nitroanilide as substrate
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 514.04, ALogP 5.47, HBA 6, HBD 0, PSA 65.07, QED 0.41
Compound (SMILES): CCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)C(Cc1ccc(Cl)cc1)c1noc(C)n1
InChIKey: RXLFSZALAMVPJJ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at C5a receptor assessed as inhibition of C5a-induced elastase release in human neutrophils during degranulation preincubated 5 mins prior to C5a challenge using p-nitroanilide as substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 510.03, ALogP 5.71, HBA 6, HBD 0, PSA 77.69, QED 0.41
Compound (SMILES): Cc1cc(C#Cc2ccccc2/C=N/N2CCOC2=O)nc(N)n1
InChIKey: DAAUROFCVIRKRJ-YBFXNURJSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.34, ALogP 1.55, HBA 6, HBD 1, PSA 93.7, QED 0.67
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccccc3)cc2C)n1
InChIKey: SNOXVTGWCWHMIO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 426.48, ALogP 5.33, HBA 6, HBD 3, PSA 101.06, QED 0.39
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2C)n1
InChIKey: FJEANKNQOKTYTP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 423.48, ALogP 5.3, HBA 7, HBD 3, PSA 100.64, QED 0.34
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)n1
InChIKey: RVZNLBVEAAIVDM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 409.45, ALogP 4.99, HBA 7, HBD 3, PSA 100.64, QED 0.36
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c(C)c2)n1
InChIKey: MCUMGMYZZFHTMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 423.48, ALogP 5.3, HBA 7, HBD 3, PSA 100.64, QED 0.34
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)Cn1ccnc1)CC2
InChIKey: VTRPSKIFOIGMRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 541.55, ALogP 3.48, HBA 9, HBD 4, PSA 156.08, QED 0.23
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCOCC1)CC2
InChIKey: VMSXLNMNMRCQPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 560.59, ALogP 2.91, HBA 9, HBD 4, PSA 150.73, QED 0.26
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCN(C(C)C)CC1)CC2
InChIKey: NYPPEWQPHYILTM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 601.69, ALogP 3.61, HBA 9, HBD 4, PSA 144.74, QED 0.23
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CCN(C)C)CC2
InChIKey: QSIOQQCLBORXLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 532.58, ALogP 3.53, HBA 8, HBD 4, PSA 141.5, QED 0.26
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CCN1CCOCC1)CC2
InChIKey: VEKQRWMLMKCRSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 574.62, ALogP 3.3, HBA 9, HBD 4, PSA 150.73, QED 0.24
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CCN1CCN(C(C)C)CC1)CC2
InChIKey: IRAGSKPXCRLVGU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 615.71, ALogP 4, HBA 9, HBD 4, PSA 144.74, QED 0.21
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(CCN(C)C)CC2
InChIKey: CMLNDVFPCGBFGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 504.57, ALogP 3.62, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): Cc1nc2sc3c(N)ncnc3c2c(C)c1C
InChIKey: ZHOGWCBNPGYLOR-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 244.32, ALogP 2.75, HBA 5, HBD 1, PSA 64.69, QED 0.66
Compound (SMILES): Cc1c2c(nc3sc4c(N)ncnc4c13)CCC2
InChIKey: KDVNYSFYFJOXEX-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 256.33, ALogP 2.62, HBA 5, HBD 1, PSA 64.69, QED 0.67
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N)ncnc12
InChIKey: JZSWBZHJDCDLHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 230.3, ALogP 2.44, HBA 5, HBD 1, PSA 64.69, QED 0.64
Compound (SMILES): Cc1nc2sc3c(N)ncnc3c2c(C)c1Cc1ccccc1
InChIKey: ARVFZPKMFCDHRI-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.42, ALogP 4.03, HBA 5, HBD 1, PSA 64.69, QED 0.61
Compound (SMILES): Nc1ncnc2c1sc1nc(C3CC3)cc(C(F)(F)F)c12
InChIKey: CRXPAIPXKPBRLN-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 310.3, ALogP 3.72, HBA 5, HBD 1, PSA 64.69, QED 0.74
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccccc3)cc12
InChIKey: KOEWWBBSRQMABA-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 278.34, ALogP 3.49, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): CCOC(=O)c1cc2c(nc1C)sc1c(N)ncnc12
InChIKey: ORMANVRRAHMNDI-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 288.33, ALogP 2.31, HBA 7, HBD 1, PSA 90.99, QED 0.73
Compound (SMILES): CC(=O)NCCc1cccc2ccc(S(N)(=O)=O)cc12
InChIKey: VUCSLISILBVLDV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 292.36, ALogP 1.17, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): COCC(Cc1ccc(Cl)cc1)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2
InChIKey: LPZCIQFPQFGVNC-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at C5a receptor assessed as inhibition of C5a-induced elastase release in human neutrophils during degranulation preincubated 5 mins prior to C5a challenge using p-nitroanilide as substrate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 500.06, ALogP 5.94, HBA 5, HBD 0, PSA 48, QED 0.4
Compound (SMILES): CN(C)CC(Cc1ccc(Cl)cc1)N(C(=O)c1cccc2ccccc12)C1CCC2(CC1)OCCO2
InChIKey: JPHDHYXYIFJMAG-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at C5a receptor assessed as inhibition of C5a-induced elastase release in human neutrophils during degranulation preincubated 5 mins prior to C5a challenge using p-nitroanilide as substrate
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 507.07, ALogP 5.79, HBA 4, HBD 0, PSA 42.01, QED 0.41
Compound (SMILES): CCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)C(Cc1ccc(Cl)cc1)CN(C)C
InChIKey: DJERTHKDACYGDN-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 485.07, ALogP 5.2, HBA 4, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)O
InChIKey: AWXMUVBCGJJEFI-SKDRFNHKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.43, ALogP 2.19, HBA 4, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(Cl)cc1)C(=O)O
InChIKey: JAZLBAMIOMLJKI-SKDRFNHKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.89, ALogP 2.71, HBA 4, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)O
InChIKey: ZMXGKCCFGMLSRA-SKDRFNHKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 392.34, ALogP 2.82, HBA 4, HBD 3, PSA 66.4, QED 0.6
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(I)cc1)C(=O)O
InChIKey: XDWAJBYTDJKAAW-SKDRFNHKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 439.34, ALogP 2.66, HBA 4, HBD 3, PSA 66.4, QED 0.43
Compound (SMILES): Cc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: JACLNVPWBGMSHO-YPMHNXCESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 327.47, ALogP 2.36, HBA 4, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: GRJHSZYKCJKCBK-SKDRFNHKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme in whole blood by HPLC
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.44, ALogP 3.07, HBA 4, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c(C)c2C)n1
InChIKey: MPWQFBOWINVMPU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 437.51, ALogP 5.61, HBA 7, HBD 3, PSA 100.64, QED 0.32
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: GGIPEVUWPMVPNG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.51, ALogP 6.15, HBA 7, HBD 3, PSA 100.64, QED 0.27
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccccc3)c3ccccc23)n1
InChIKey: GOEHHWWOYYPDII-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.51, ALogP 6.17, HBA 6, HBD 3, PSA 101.06, QED 0.28
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4cccc(C)c4[nH]3)c3ccccc23)n1
InChIKey: NMQGVPMNRSWCJZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 473.54, ALogP 6.45, HBA 7, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): Nc1ncnc2c1sc1ncccc12
InChIKey: IMEJWFYOEAPMPR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 202.24, ALogP 1.82, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): CNc1ncnc2c1sc1nc(C)cc(C)c12
InChIKey: KCEGJHHHRFIMJK-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 244.32, ALogP 2.9, HBA 5, HBD 1, PSA 50.7, QED 0.71
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N(C)C)ncnc12
InChIKey: KEDKGWGKVVNNAB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 258.35, ALogP 2.92, HBA 5, HBD 0, PSA 41.91, QED 0.67
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(Nc3ccccc3)ncnc12
InChIKey: HXUSRHQGLBONAF-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 306.39, ALogP 4.6, HBA 5, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCCC5)c4)CC3)cccc2n1
InChIKey: HJKPESIJLFZXDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.64, ALogP 5.87, HBA 4, HBD 0, PSA 28.6, QED 0.46
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCOCC5)c4)CC3)cccc2n1
InChIKey: MADMFYSIRLKAHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 445.61, ALogP 4.71, HBA 5, HBD 0, PSA 37.83, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5C[C@@H](C)O[C@@H](C)C5)c4)CC3)cccc2n1
InChIKey: XPWKGSMQZILPKZ-PSWAGMNNSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.66, ALogP 5.49, HBA 5, HBD 0, PSA 37.83, QED 0.45
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCN(C)CC5)c4)CC3)cccc2n1
InChIKey: LHNCHARHQBJEDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.68, ALogP 5.02, HBA 5, HBD 0, PSA 31.84, QED 0.48
Compound (SMILES): CNS(=O)(=O)c1ccc2cccc(CCNC(=O)c3ccco3)c2c1
InChIKey: ZMQJWTSYMGTHFB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 358.42, ALogP 2.31, HBA 4, HBD 2, PSA 88.41, QED 0.71
Compound (SMILES): CSc1ccc2cccc(CCNC(C)=O)c2c1
InChIKey: TYFWDOQGHVONSS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor
Measurement: IC50 = 0.875 nM (pChEMBL 9.0600004196167)
Descriptors: MW 259.37, ALogP 3.24, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC(=O)NCCc1cccc2ccc(S(C)(=O)=O)cc12
InChIKey: MZUIKFQBGPXOJR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 291.37, ALogP 1.92, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): CC(=O)NCCc1cccc2ccc([S+](C)[O-])cc12
InChIKey: VHUITCKFPJTFHR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor
Measurement: IC50 = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 275.37, ALogP 2.26, HBA 2, HBD 1, PSA 52.16, QED 0.87
Compound (SMILES): CN(C)CCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIKey: YLUJHHRCHJXUPR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity in presence of Triton X-100
Measurement: Ki = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 332.4, ALogP 4.59, HBA 4, HBD 0, PSA 38.5, QED 0.54
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIKey: WXOJCIMYUMWKPK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 360.46, ALogP 5.37, HBA 4, HBD 0, PSA 38.5, QED 0.44
Compound (SMILES): c1ccc2c(c1)ccc1oc(-c3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: UQBGWNZEDUUJOK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity
Measurement: Ki = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 358.44, ALogP 5.12, HBA 4, HBD 0, PSA 38.5, QED 0.5
Compound (SMILES): c1ccc2c(c1)ccc1oc(-c3ccc(OCCN4CCCCC4)cc3)nc12
InChIKey: XCSSPYSKYQIWHR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity
Measurement: Ki = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 372.47, ALogP 5.51, HBA 4, HBD 0, PSA 38.5, QED 0.46
Compound (SMILES): CCCCN(C)CCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIKey: JAYNPQWBDQJHAA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity
Measurement: Ki = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 374.48, ALogP 5.76, HBA 4, HBD 0, PSA 38.5, QED 0.39
Compound (SMILES): O=C(Cc1ccc(I)cc1)N[C@H]1CCOC1=O
InChIKey: IMJUHEKUNKCNGB-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 345.14, ALogP 1.27, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)N[C@H]1CCOC1=O
InChIKey: FKWJNVQXRLPCPN-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 264.24, ALogP 0.57, HBA 5, HBD 1, PSA 98.54, QED 0.49