lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C)c1OC(=O)N(c1ccccc1)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: JHOJBACWBQNOPM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508.63, ALogP 5.93, HBA 7, HBD 1, PSA 73.83, QED 0.35
Compound (SMILES): CCOC1(c2ccc(Br)cc2)SC=C(C)n2c1noc2=O
InChIKey: XCFCFGDFIJDQNG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 10 mins by LC-MS analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 369.24, ALogP 3.4, HBA 6, HBD 0, PSA 57.26, QED 0.83
Compound (SMILES): O=C1NC(=S)N/C1=C\c1ccc(O)cc1O
InChIKey: WMQMSHMVCOAVEN-CLTKARDFSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 236.25, ALogP 0.44, HBA 4, HBD 4, PSA 81.59, QED 0.42
Compound (SMILES): COc1ccccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: HKVXJSFCIOPEBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 538.65, ALogP 5.93, HBA 8, HBD 1, PSA 83.06, QED 0.31
Compound (SMILES): CCO/N=C(\CCN1CCN(c2nccs2)CC1)c1ccccc1
InChIKey: JHVJCSPJYFYTJV-LVZFUZTISA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 344.48, ALogP 3.1, HBA 6, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CSc1ccc(/C=C2\N=CN(NS(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)C2=O)cc1
InChIKey: KGOACNOBHXCLBC-PXNMLYILSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 451.91, ALogP 2.87, HBA 6, HBD 2, PSA 116.14, QED 0.51
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1
InChIKey: HLSZVIJXLSHTNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 538.65, ALogP 5.93, HBA 8, HBD 1, PSA 83.06, QED 0.31
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)o1
InChIKey: JKBUDDSGMWGQDN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 216.24, ALogP 2.96, HBA 2, HBD 1, PSA 50.44, QED 0.85
Compound (SMILES): Cc1ccc(C)n1-c1ccc(SCC(=O)O)cc1
InChIKey: DASVXRJADIYRNJ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 261.35, ALogP 3.27, HBA 3, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIKey: ZKMKAGTWPRBWAK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 249.7, ALogP 3.45, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1C
InChIKey: RCSRPVRMQQOAEC-ZBJSNUHESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 338.46, ALogP 2.95, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)n2)c(OC)c1
InChIKey: OWVLKCRXPYZKDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 586.67, ALogP 6.08, HBA 9, HBD 1, PSA 92.29, QED 0.26
Compound (SMILES): Cc1ccc(C)n1-c1ccc(CC(=O)O)cc1
InChIKey: OJKIUURDWZWFAM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 229.28, ALogP 2.72, HBA 2, HBD 1, PSA 42.23, QED 0.88
Compound (SMILES): COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccccc2)n1
InChIKey: KDVGXXBOCUFNTQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.29, ALogP 1.83, HBA 6, HBD 0, PSA 99.4, QED 0.63
Compound (SMILES): Cc1nc(S(=O)(=O)c2ccccc2)c(C#N)c(C)c1[N+](=O)[O-]
InChIKey: JLRPBEAXLCQKGS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.33, ALogP 2.31, HBA 6, HBD 0, PSA 113.96, QED 0.63
Compound (SMILES): Cc1cccc(C)c1OC(=O)N(c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1)c1ccc(F)cc1OC(C)C
InChIKey: DUPIDHLQYAARAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 584.7, ALogP 6.85, HBA 8, HBD 1, PSA 83.06, QED 0.24
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1
InChIKey: NBTNHSGBRGTFJS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 568.68, ALogP 5.94, HBA 9, HBD 1, PSA 92.29, QED 0.28
Compound (SMILES): Cc1cccc(C)c1OC(=O)N(c1cccc(-c2ccccc2)c1)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: GPYPLTYWZZWNHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 584.72, ALogP 7.59, HBA 7, HBD 1, PSA 73.83, QED 0.21
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: KPQJQFYLUIIHKC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 598.7, ALogP 5.95, HBA 10, HBD 1, PSA 101.52, QED 0.25
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(N4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: QQVSOFKHHODIKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 628.73, ALogP 5.96, HBA 11, HBD 1, PSA 110.75, QED 0.22
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN(C)C)cc3)n2)c(OC)c1
InChIKey: PRFGCHAHYIAXCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 557.65, ALogP 6.13, HBA 9, HBD 1, PSA 98.28, QED 0.23
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN(C)C)cc3)n2)c(OC)c1
InChIKey: JBUBKVHDFJCRSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 571.68, ALogP 6.52, HBA 9, HBD 1, PSA 98.28, QED 0.19
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN4CCN(C)CC4)cc3)n2)c(OC)c1
InChIKey: PELUCDAGCYAICS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 612.73, ALogP 5.82, HBA 10, HBD 1, PSA 101.52, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O
InChIKey: QOCMZEOVWQAOFT-XYISZGLCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1b
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 845.06, ALogP 3.4, HBA 7, HBD 8, PSA 230.93, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O)C(=O)O
InChIKey: CLAPAZQQSRVIAI-HWYAFXHLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1b
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 859.08, ALogP 3.79, HBA 7, HBD 8, PSA 230.93, QED 0.13
Compound (SMILES): NC(CSCc1oc(-c2ccccc2)cc1C(=O)O)C(=O)O
InChIKey: OWKFSBMZASSGMV-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.35, ALogP 2.29, HBA 5, HBD 3, PSA 113.76, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIKey: JNTMAZFVYNDPLB-PEDHHIEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin) assessed as inhibition of endomorphin-1 degradation after 30 min
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 341.45, ALogP 0.97, HBA 4, HBD 3, PSA 112.73, QED 0.61
Compound (SMILES): N=c1c2ccccc2nc2n1CCC2
InChIKey: AOSPPBURKIEYRC-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 185.23, ALogP 1.46, HBA 3, HBD 1, PSA 41.67, QED 0.66
Compound (SMILES): N=c1c2ccccc2nc2n1CCCCCC2
InChIKey: JMXRMRMGWCXWFG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 14588.14 nM (pChEMBL 4.840000152587891)
Descriptors: MW 227.31, ALogP 2.63, HBA 3, HBD 1, PSA 41.67, QED 0.74
Compound (SMILES): c1ccc2/c(=N/CCCCCCCC/N=c3/c4ccccc4nc4n3CCCCCC4)n3c(nc2c1)CCCCCC3
InChIKey: IMQLTHGMTZPIHZ-JXPYRENWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 14387.99 nM (pChEMBL 4.840000152587891)
Descriptors: MW 564.82, ALogP 7.46, HBA 6, HBD 0, PSA 60.36, QED 0.2
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: LEQAKWQJCITZNK-AXHKHJLKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.63, ALogP 0.75, HBA 11, HBD 5, PSA 164.01, QED 0.3
Compound (SMILES): O=C1CCC2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(OCCN2CCCCC2)cc1
InChIKey: GFKGHNYRKPBMSP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha L384M/M421G mutant
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 493.65, ALogP 6.32, HBA 4, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): Clc1ccc2c(c1)N=C1CCCN1C2NCCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: VEIMVQZEDAZLJO-BVNFUTIRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 50.23 nM (pChEMBL 7.300000190734863)
Descriptors: MW 551.57, ALogP 6.96, HBA 6, HBD 1, PSA 57.81, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(O)cc2)cc1
InChIKey: IPPFWRRJWLCWGK-CCEZHUSRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned full length carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 277.31, ALogP 2.46, HBA 5, HBD 2, PSA 105.11, QED 0.84
Compound (SMILES): O=C1CCC2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(O)cc1
InChIKey: PLRCLQGHUZGZQN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha L384M/M421G mutant
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 382.46, ALogP 5.16, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): c1ccc2/c(=N/CCCCCCCC/N=c3/c4ccccc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: PTHMERWLLKXUPI-SZDCHMHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 58.08 nM (pChEMBL 7.239999771118164)
Descriptors: MW 480.66, ALogP 5.12, HBA 6, HBD 0, PSA 60.36, QED 0.31
Compound (SMILES): COc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: BSLAOCJVMOGUKX-WUKNDPDISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as LPS-stimulated PGE2 production in human whole blood leukocyte
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 321.36, ALogP 2.77, HBA 6, HBD 1, PSA 103.34, QED 0.85
Compound (SMILES): c1ccc2/c(=N/CCCCCCCC/N=c3/c4ccccc4nc4n3CCCC4)n3c(nc2c1)CCCC3
InChIKey: VNNMSZJFRRBCOO-WANSBIPISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 508.71, ALogP 5.9, HBA 6, HBD 0, PSA 60.36, QED 0.26
Compound (SMILES): c1ccc2/c(=N/CCCCCCCC/N=c3/c4ccccc4nc4n3CCCCC4)n3c(nc2c1)CCCCC3
InChIKey: PELWDNRUEXDOHY-SGRXOXICSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 1276.44 nM (pChEMBL 5.889999866485596)
Descriptors: MW 536.77, ALogP 6.68, HBA 6, HBD 0, PSA 60.36, QED 0.22
Compound (SMILES): CCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: BNRDFOUAOKQFGO-ICFOKQHNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 3926.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 275.78, ALogP 3.34, HBA 3, HBD 0, PSA 30.18, QED 0.79
Compound (SMILES): CCCC/N=c1/c2ccccc2nc2n1CCC2
InChIKey: SLFCMGSCCAZINJ-NXVVXOECSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 9484.18 nM (pChEMBL 5.019999980926514)
Descriptors: MW 241.34, ALogP 2.68, HBA 3, HBD 0, PSA 30.18, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccccc2S)cc1
InChIKey: MRLVIVXGUGNENL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 308.38, ALogP 1.88, HBA 4, HBD 3, PSA 89.26, QED 0.76
Compound (SMILES): c1ccc2/c(=N/CCCCCCC/N=c3\c4ccccc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: PGTWZAKNFNDYAO-OAZKENCHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 466.63, ALogP 4.73, HBA 6, HBD 0, PSA 60.36, QED 0.35
Compound (SMILES): Clc1ccc2/c(=N/CCCCCCC/N=c3\c4ccc(Cl)cc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: LESOAIVJHYNIDH-VPROMNBDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 59.43 nM (pChEMBL 7.230000019073486)
Descriptors: MW 535.52, ALogP 6.04, HBA 6, HBD 0, PSA 60.36, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: NBSRUZQXRUNPNY-FOCLMDBBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as LPS-stimulated PGE2 production in human whole blood leukocyte
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.31, ALogP 2.15, HBA 6, HBD 3, PSA 142.41, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(O)c(Cl)c2)cc1
InChIKey: CNOMOEITTQLGJX-FOCLMDBBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 assessed as TBX2 production in human whole blood
Measurement: IC50 = 33320 nM (pChEMBL 4.480000019073486)
Descriptors: MW 311.75, ALogP 3.11, HBA 5, HBD 2, PSA 105.11, QED 0.85
Compound (SMILES): O=C1CCC2(Cc3ccc(Cl)cc3)Cc3cc(O)ccc3C2=C1c1ccc(OCCN2CCCCC2)cc1
InChIKey: YHOXIEXEPIIKMD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha L384M/M421G mutant
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 528.09, ALogP 6.97, HBA 4, HBD 1, PSA 49.77, QED 0.36
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(F)c(C)c3)oc2C)c1)C(=O)O
InChIKey: MMOLYSUHEKSQBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by radio ligand binding assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 436.48, ALogP 5.13, HBA 5, HBD 1, PSA 77.49, QED 0.41
Compound (SMILES): COC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3)oc2C)c1)C(=O)O
InChIKey: ZYZXCPVWUZRARY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by radio ligand binding assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 390.44, ALogP 4.3, HBA 5, HBD 1, PSA 77.49, QED 0.51
Compound (SMILES): COC(=O)C(CCCc1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC.N
InChIKey: VSXXYEHCIYWRSX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 435.5, ALogP 2.8, HBA 6, HBD 2, PSA 119, QED 0.33
Compound (SMILES): CCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)C(=O)O
InChIKey: SNELYVVCHDOVFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by radio ligand binding assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 486.49, ALogP 6.09, HBA 5, HBD 1, PSA 77.49, QED 0.31
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1Cn1ccc2cc(CC(OC(C)C)C(=O)O)ccc21
InChIKey: PABWXIBCXIQVPC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by radio ligand binding assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 486.49, ALogP 6.09, HBA 5, HBD 1, PSA 77.49, QED 0.33
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3)oc2C)c1)C(=O)O
InChIKey: SOUNJDHGUGDNBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by radio ligand binding assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 404.47, ALogP 4.69, HBA 5, HBD 1, PSA 77.49, QED 0.46
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(F)cc3)oc2C)c1)C(=O)O
InChIKey: VKXXMTBEMZTIPR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by radio ligand binding assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 422.46, ALogP 4.82, HBA 5, HBD 1, PSA 77.49, QED 0.44
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CC4)cc12
InChIKey: DFRIQJHMGZBFOM-JOCHJYFZSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity to human f9a
Measurement: Ki > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 588.59, ALogP 5.05, HBA 8, HBD 2, PSA 113.65, QED 0.3
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)C(=O)O
InChIKey: ZYXIXLCLHFATLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by radio ligand binding assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 472.46, ALogP 5.7, HBA 5, HBD 1, PSA 77.49, QED 0.36
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(CC)cc3)oc2C)c1)C(=O)O
InChIKey: RTXIDZKNOYTSIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by radio ligand binding assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 432.52, ALogP 5.25, HBA 5, HBD 1, PSA 77.49, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CN(C)C(=O)Nc5cccc(C(F)(F)F)c5)s4)c2C3)CC1
InChIKey: UKSRSPVTFVLKRY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 580.68, ALogP 6.14, HBA 5, HBD 2, PSA 67.5, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: IKSFNOMXHPMYIQ-AWEZNQCLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.52, ALogP 3.43, HBA 4, HBD 3, PSA 67.43, QED 0.47
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(C)C)cc3)oc2C)c1)C(=O)O
InChIKey: UDXHXODNGSKQKU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by radio ligand binding assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 446.55, ALogP 5.81, HBA 5, HBD 1, PSA 77.49, QED 0.35
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)c1)C(=O)O
InChIKey: FVPCEABQEUPZJE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by radio ligand binding assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 460.57, ALogP 5.98, HBA 5, HBD 1, PSA 77.49, QED 0.35
Compound (SMILES): CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N12
InChIKey: CXAGHAZMQSCAKJ-WAHHBDPQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 in LPS stimulated human PMBC cells after 2 hrs by ELISA analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 523.55, ALogP 0.66, HBA 8, HBD 2, PSA 147.24, QED 0.53
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(C)cc(C)c3)oc2C)c1)C(=O)O
InChIKey: DSKLBNZCCNQVBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by radio ligand binding assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 432.52, ALogP 5.3, HBA 5, HBD 1, PSA 77.49, QED 0.41
Compound (SMILES): COc1cc(C(=O)O)cc(OC)c1O
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 by stopped-flow CO2 hydration assay
Measurement: Ki = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 198.17, ALogP 1.11, HBA 4, HBD 2, PSA 75.99, QED 0.76
Compound (SMILES): CCOC(Cc1ccc2c(c1)c(C)cn2Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C(=O)O
InChIKey: KWGGIRZLUSNBCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by radio ligand binding assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 486.49, ALogP 6.01, HBA 5, HBD 1, PSA 77.49, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccnc3c(C)cccc13)c(C)n2CC(=O)O
InChIKey: PYCNZTVHCBCNPY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 344.41, ALogP 4.87, HBA 3, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): Nc1ncnc2snc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: KIXJPVWFCZCXOL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by cellular assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.42, ALogP 5, HBA 6, HBD 3, PSA 105.82, QED 0.42
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1
InChIKey: CBQGYUDMJHNJBX-RTBURBONSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of uptake by the human norepinephrine transporter. The reagents were human NET (HEK293F) cells, desipramine (Sigma), nomifensine, neurotransmitter transporter uptake assay kit (Molecular Devices), freestyle 293 expression medium (Invitrogen), 10× Hank's Balanced Salt Solution (HBSS; Invitrogen), 1 M HEPES (Mediatech), Biocoat poly-D-lysine 96-well, black, clear plates (Becton, Dickinson), and 500 μL polypropylene U-bottom 96-well plates (Fisher). The Assay Buffer (AB) was 1×HBSS and 0.02 M HEPES.The HEK293F cells were transfected with the human norepinephrine transporter and frozen in 1 mL aliquots at about 1E+07 cells/mL. On the day of the experiment, the cells were removed from −80° C. or liquid nitrogen and thawed in a room temperature water bath. The cells were dilute to about 1-2E+06 with Freestyle medium. A 1 mL sample (1:2 dilution) was prepared, and the cells were counted. The cells were spun at 1100 rpm for 5 minutes, and the medium was aspirated off. The cells were resuspend in medium at 1.5E+06 cells/mL for about 60,000 cells per well. 40 μL of cells were dispensed per well in the Biocoat plates. The plates were spun at 1100 rpm for 1 minute to improve homogeneity of the cell layer and were incubated at 37° C. for a minimum of 3 hours.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1CCCCC1(O)c1ccc(F)cc1)CC2
InChIKey: BRKOVFUTTJGJEO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.54, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): FC(F)(F)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: GYZLMHZBYPNULH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.38, ALogP 3.77, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): COc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: PFTJCYRHNKTTTO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 296.41, ALogP 2.88, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): CCCOc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: PSIGDYKJTYBHDY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 324.47, ALogP 3.66, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3cccc(F)c3)CCCCC1)CC2
InChIKey: CZFHRUYUXGGFNR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at GlyT2
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.55, ALogP 4.98, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: FKFACVZGGDYEHZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by cellular assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 376.45, ALogP 4.29, HBA 6, HBD 3, PSA 105.82, QED 0.49
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: IAUZTOZLTFSMIE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.33, ALogP 3.58, HBA 3, HBD 3, PSA 82.19, QED 0.47
Compound (SMILES): Nc1ncnc2snc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: CBCKPZZVJQHROG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.4, ALogP 5.14, HBA 6, HBD 3, PSA 105.82, QED 0.38
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3ccc(Cl)cc3)CCCCC1)CC2
InChIKey: YTNXVSXBLIWWTH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at GlyT2
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423, ALogP 5.5, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): Cc1ccc(C2(N3CCC4(CC3)C(=O)NCC4c3ccccc3)CCCCC2)cc1
InChIKey: CPFDRWBGJJIFAB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at GlyT2
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.58, ALogP 5.15, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): COc1ccc(C2=NC(c3ccccc3)CO2)cc1
InChIKey: CKDXMDQLLTWLHF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.3, ALogP 3.21, HBA 3, HBD 0, PSA 30.82, QED 0.84
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3ccccc3)CCCCC1)CC2
InChIKey: NIYJVXAHKUYVGS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at GlyT2
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.56, ALogP 4.84, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: DPEXRCOBPACFOO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C(O)CN1CCN(c2ccccn2)CC1
InChIKey: QIVGZELWYADNGV-QOCHGBHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 374.87, ALogP 2.27, HBA 6, HBD 1, PSA 61.19, QED 0.62
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cc(F)cc(F)c1
InChIKey: DWXTXKLKQKWXGL-NKFKGCMQSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 360.41, ALogP 2.92, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3F)cn12
InChIKey: XTZMVZVCDOJUJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 4.63, HBA 5, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): CO/N=C(\CN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: FHPKNBFLJRFJBV-HEHNFIMWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 328.39, ALogP 2.39, HBA 5, HBD 0, PSA 40.96, QED 0.62
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccccc3)cn12
InChIKey: GGUWFBJTYKFSCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 4.17, HBA 5, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(F)c(Cl)c1
InChIKey: LTECTMXOGCEIFY-PTGBLXJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 376.86, ALogP 3.44, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SQHFBAQRSSHFTD-PTGBLXJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 393.32, ALogP 3.95, HBA 5, HBD 0, PSA 40.96, QED 0.55
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(C#N)c1
InChIKey: LUUFOYDIFHDVPM-NMWGTECJSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 349.44, ALogP 2.52, HBA 6, HBD 0, PSA 64.75, QED 0.59
Compound (SMILES): CO/N=C(\CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: NVASSRJOXRMBMU-BSYVCWPDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 357.89, ALogP 4.36, HBA 4, HBD 0, PSA 37.72, QED 0.57
Compound (SMILES): CCNc1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: IWELIULLJBIPIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 3.62, HBA 6, HBD 1, PSA 68.25, QED 0.62
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: BJBRHHUYMNBENN-RELWKKBWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 342.42, ALogP 2.78, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: BJBRHHUYMNBENN-PYCFMQQDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 342.42, ALogP 2.78, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(/CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: NVASSRJOXRMBMU-ATJXCDBQSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.89, ALogP 4.36, HBA 4, HBD 0, PSA 37.72, QED 0.57
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12
InChIKey: WAFVJSSWBCFXDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.32, ALogP 4.59, HBA 5, HBD 0, PSA 56.22, QED 0.5
Compound (SMILES): CC(C)c1nnc2ccc(-c3c[nH]nc3-c3cc(F)ccc3F)cn12
InChIKey: XQFBFBBFUGBKRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 4.19, HBA 4, HBD 1, PSA 58.87, QED 0.61
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: POFLPPAPIQKZSF-RELWKKBWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C(C)CN1CCN(c2ccccn2)CC1
InChIKey: RKKWMBWRDQJXBM-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.9, ALogP 3.54, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cc(F)cc(F)c1
InChIKey: DWXTXKLKQKWXGL-PTGBLXJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 360.41, ALogP 2.92, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
InChIKey: KDQAABAKXDWYSZ-PNYVAJAMSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3Cl)cn12
InChIKey: DSKANFBRGYWCHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.79, ALogP 4.97, HBA 5, HBD 0, PSA 56.22, QED 0.52
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)c(C)c1
InChIKey: JBGZQAPZRJHZNZ-NMWGTECJSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 372.9, ALogP 3.61, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(C)c(C)c1
InChIKey: MRMGHZXOIGVEQW-BSYVCWPDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 352.48, ALogP 3.26, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccnc1
InChIKey: XSMJOXYQXGOXQV-FXBPSFAMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 325.42, ALogP 2.04, HBA 6, HBD 0, PSA 53.85, QED 0.6
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1C)c1ccc(Cl)cc1
InChIKey: MLMRVUPVIXISEB-FCDQGJHFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 372.9, ALogP 3.69, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CO/N=C(\c1ccc(Cl)cc1)C(O)CN1CCN(c2ccccn2)CC1
InChIKey: QIVGZELWYADNGV-ZBJSNUHESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 374.87, ALogP 2.27, HBA 6, HBD 1, PSA 61.19, QED 0.62
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C(CNOC)CN1CCN(c2ccccn2)CC1
InChIKey: AXJMLTACSVSDBA-DAFNUICNSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 417.94, ALogP 2.67, HBA 7, HBD 1, PSA 62.22, QED 0.5
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12
InChIKey: VNZJNPIWZYMGAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.35, ALogP 4.77, HBA 5, HBD 0, PSA 56.22, QED 0.48
Compound (SMILES): N#CCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: LWLGSWADZDNDOB-FCDQGJHFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 349.44, ALogP 2.54, HBA 6, HBD 0, PSA 64.75, QED 0.44
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)s1
InChIKey: CRWJSQKQKOMKTJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 78300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 437.93, ALogP 4.2, HBA 6, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: XGPLYCXGOOHULQ-DYTRJAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 324.43, ALogP 2.64, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): N#CC1=C(/N=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)SC2CCCCC12
InChIKey: KIBZYGPSCVIUCQ-MYKKPKGFSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor-substrate complex
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 412.9, ALogP 5.76, HBA 5, HBD 1, PSA 86.59, QED 0.64
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)O)c(O)c1
InChIKey: WAYCNXGAKFXIKA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by HPLC assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 231.25, ALogP 2.5, HBA 3, HBD 2, PSA 62.46, QED 0.83
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1Br
InChIKey: KHUCIKRVCMDNPU-XFFZJAGNSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 402.29, ALogP 3.13, HBA 5, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: RBMOPDXMDCXDDP-ZBJSNUHESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 338.46, ALogP 3.03, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(F)c1
InChIKey: GKDKMENNKYXYAC-RELWKKBWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 342.42, ALogP 2.78, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@H](NCC(=O)O)C3CCCCC3)Cc3ccccc3C2)cc1
InChIKey: UZAYUOPBAIRPKQ-XMMPIXPASA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Competitive inhibition of human APC using S-2366 as substrate
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 505.62, ALogP 1.86, HBA 5, HBD 6, PSA 157.4, QED 0.21
Compound (SMILES): Cc1ccc(C)n1-c1cccc(C(=O)O)c1
InChIKey: NJPUZFUOUGTNOV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 215.25, ALogP 2.79, HBA 2, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(F)c1
InChIKey: GKDKMENNKYXYAC-PYCFMQQDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 342.42, ALogP 2.78, HBA 5, HBD 0, PSA 40.96, QED 0.6