lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YDHHDQMWNQDFHV-JONZOVCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibitory potency against Opioid receptor mu 1 was determined in electrically induced strips of guinea pig ileum (GPI)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 810.97, ALogP 1.98, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UDIMILVJRLMTEO-JONZOVCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibitory potency against Opioid receptor mu 1 was determined in electrically induced strips of guinea pig ileum (GPI)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 827.43, ALogP 2.49, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CN1CCN(C(=O)c2cc3cccc(N)c3[nH]2)CC1
InChIKey: UYGLDYWRZSKBRC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 258.32, ALogP 1.14, HBA 3, HBD 2, PSA 65.36, QED 0.75
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1
InChIKey: FTRXEEOTFGUKHN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by scintillation counting method
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 480.61, ALogP 5.75, HBA 6, HBD 1, PSA 81.01, QED 0.23
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Br)cc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WFICKMGRRDEFMV-JONZOVCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibitory potency against Opioid receptor mu 1 was determined in electrically induced strips of guinea pig ileum (GPI)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 871.88, ALogP 2.6, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: PUPSFQBPHILNGY-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding of compound to cell membranes expressing human ORL1 receptor in HEk-293 cells using [32S]GTP-gamma-S
Measurement: EC50 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 1810.05
Compound (SMILES): CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5cccc6c5OCCO6)CC4)cc23)CC1
InChIKey: ZKDTULNFGWCQJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at 5-hydroxytryptamine 1B receptor by measuring the inhibition of forskolin-stimulated cAMP formation
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 502.62, ALogP 3.09, HBA 7, HBD 0, PSA 57.72, QED 0.53
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(N)ccc3[nH]2)CC1
InChIKey: ZSDMEHVZVQRYNG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 258.32, ALogP 1.14, HBA 3, HBD 2, PSA 65.36, QED 0.75
Compound (SMILES): COc1cccc(N2CCN(C(=O)COc3ccc4cccc(N5CCN(C)CC5)c4c3)CC2)c1OC
InChIKey: JHJZWCFGCZBIET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at 5-hydroxytryptamine 1B receptor by measuring the inhibition of forskolin-stimulated cAMP formation
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 504.63, ALogP 3.34, HBA 7, HBD 0, PSA 57.72, QED 0.49
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)COc2ccc3cccc(N4CCN(C)CC4)c3c2)CC1
InChIKey: GUTOLGNDDZQEHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at 5-hydroxytryptamine 1B receptor by measuring the inhibition of forskolin-stimulated cAMP formation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.61, ALogP 3.63, HBA 5, HBD 0, PSA 39.26, QED 0.58
Compound (SMILES): N=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1cccc(Cl)c1
InChIKey: VKCNIWCVZYBZON-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 7800000 nM (pChEMBL 2.1080000400543213)
Descriptors: MW 358.83, ALogP 5.39, HBA 3, HBD 2, PSA 61.66, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: MUZOAQPSQBMUFS-FXRUNAACSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of electrically evoked contractions in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 975.16, ALogP 2.32, HBA 10, HBD 9, PSA 292.45, QED 0.05
Compound (SMILES): COc1cc(Nc2ncnc3cc(OC)c(OC)cc23)c(Cl)cc1Cl
InChIKey: PRWLJVUZPGQTGF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.23, ALogP 4.71, HBA 6, HBD 1, PSA 65.5, QED 0.69
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Br)ccc3[nH]2)CC1
InChIKey: UNZKXQGDHWYPDV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human histamine H3 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 322.21, ALogP 2.32, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1
InChIKey: RDDTTZUMDKWHJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 472.54, ALogP 5.08, HBA 6, HBD 1, PSA 81.01, QED 0.34
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1
InChIKey: XVJDMVSHDMGRQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 396.44, ALogP 3.41, HBA 6, HBD 1, PSA 81.01, QED 0.46
Compound (SMILES): Cc1cc(C)c(N2CCN(C(=O)COc3ccc4cccc(N5CCN(C)CC5)c4c3)CC2)c(C)c1
InChIKey: CPPNLMBHDVESPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at 5-hydroxytryptamine 1B receptor by measuring the inhibition of forskolin-stimulated cAMP formation
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 486.66, ALogP 4.24, HBA 5, HBD 0, PSA 39.26, QED 0.54
Compound (SMILES): Cc1cccc(Cl)c1N1C(=O)NCc2nc(Sc3ccc(F)cc3)ccc21
InChIKey: QRUGPEXDQDKFIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 399.88, ALogP 5.7, HBA 3, HBD 1, PSA 45.23, QED 0.61
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: SNEMTHOGAFLXTE-OLAIZJASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards delta opioid receptor was determined in rat brain using [H]-[p-Cl-Phe4]-DPDPE as radioligand
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 764.93, ALogP 1.06, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
InChIKey: YMUNYIHDWCEAKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 531.65, ALogP 6.3, HBA 7, HBD 1, PSA 93.9, QED 0.15
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MPMNMKMHAPCXKH-JONZOVCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibitory potency against Opioid receptor mu 1 was determined in electrically induced strips of guinea pig ileum (GPI)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 918.88, ALogP 2.44, HBA 10, HBD 8, PSA 229.05, QED 0.1
Compound (SMILES): c1ccc2c(NCCCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: COEYCPFFRLYNSC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 27.95 nM (pChEMBL 7.550000190734863)
Descriptors: MW 523.79, ALogP 9.09, HBA 4, HBD 1, PSA 37.81, QED 0.16
Compound (SMILES): CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1
InChIKey: ZRALBZBQZUJSPR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide preincubated for 20 mins before [14C]-anandamide addition measured after 30 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 514.62, ALogP 6.25, HBA 6, HBD 1, PSA 81.01, QED 0.23
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)Nc2ccccc2)c1
InChIKey: JLIDJRGQAIERBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 508.57, ALogP 6.46, HBA 6, HBD 1, PSA 81.01, QED 0.18
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: GAALWJSKDIUONK-RYUDHWBXSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human GLO1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.45, ALogP -0.39, HBA 8, HBD 6, PSA 199.36, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2cc(C(N)=O)ccc2o1
InChIKey: YMWRFGBDAARFPT-BKHJTQGXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 779.27, ALogP 3.47, HBA 10, HBD 4, PSA 227.94, QED 0.14
Compound (SMILES): O=C1NCc2nc(Sc3ccccc3Cl)ccc2N1c1c(Cl)cccc1Cl
InChIKey: CGOMYLZSVNWUOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 436.75, ALogP 6.55, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: IQPLOQWSCZRUCA-RYUDHWBXSA-N
Target: Glyoxalase I (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P50107
Assay: Inhibition of yeast glyoxalase1
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 521.35, ALogP 0.38, HBA 8, HBD 6, PSA 199.36, QED 0.17
Compound (SMILES): CN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: DYTNXFSVOOZIHV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE
Measurement: Ki = 12.13 nM (pChEMBL 7.920000076293945)
Descriptors: MW 507.73, ALogP 6.78, HBA 5, HBD 2, PSA 53.08, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1
InChIKey: GDZXNMWZXLDEKG-MRVPVSSYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 245.28, ALogP 1.51, HBA 3, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(C)c(F)c1
InChIKey: QEEBBVPPVYZDDG-USOMCTOXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human endothelin B receptor in CHO cells
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 510.65, ALogP 5.34, HBA 4, HBD 1, PSA 70.08, QED 0.44
Compound (SMILES): CS(=O)(=O)O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: NQHXCOAXSHGTIA-SKXNDZRYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 567.8, ALogP 4.75, HBA 6, HBD 4, PSA 101.9, QED 0.33
Compound (SMILES): CN(C[C@@H](CCN1CCC(c2ccccc2[S@+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIKey: SJHZTGDJTIZMSK-KPRDSAADSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [3H]SP to Tachykinin receptor 1 of human tachykinin receptor expressed in mouse erythroleukemia cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 632.66, ALogP 7.88, HBA 4, HBD 0, PSA 70.4, QED 0.18
Compound (SMILES): CCN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NC)c1
InChIKey: HXQCOCVRUGEICR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 460.53, ALogP 4.96, HBA 6, HBD 1, PSA 81.01, QED 0.28
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: YVQQQWJNOUYSPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 474.56, ALogP 5.35, HBA 6, HBD 1, PSA 81.01, QED 0.25
Compound (SMILES): CCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: ALPCPHJLBPNALD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.53, ALogP 4.96, HBA 6, HBD 1, PSA 81.01, QED 0.28
Compound (SMILES): CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
InChIKey: ZYNRLEQFTJNNFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 489.57, ALogP 5.13, HBA 7, HBD 1, PSA 93.9, QED 0.23
Compound (SMILES): CCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: LMCMDUCNDONQKJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide preincubated for 20 mins before [14C]-anandamide addition measured after 30 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 474.56, ALogP 5.35, HBA 6, HBD 1, PSA 81.01, QED 0.25
Compound (SMILES): CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
InChIKey: CDOZDBSBBXSXLB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.48, ALogP 5.02, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: AJDQQFLYKZABLT-RYUDHWBXSA-N
Target: Hydroxyacylglutathione hydrolase, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: Q3B7M2
Assay: Inhibition of bovine liver glyoxalase 2
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 476.9, ALogP 0.27, HBA 8, HBD 6, PSA 199.36, QED 0.19
Compound (SMILES): N[C@H](C(=O)O)c1ccc(O)c(C(=O)O)c1
InChIKey: CHZBCZTXSTWCIG-ZETCQYMHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.17, ALogP 0.17, HBA 4, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KFJCJCNPRNZTAX-HNOPWVNASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of Forskolin-Stimulated Adenylyl Cyclase in CHO cells expressing Opioid receptor kappa 1
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1333.61
Compound (SMILES): CC(Nc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: QPAIAAWBFFTOPZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenergic alpha-2C receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 265.36, ALogP 3.16, HBA 3, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): c1ccc(-c2ccccc2NCC2=NCCN2)cc1
InChIKey: RJDGUOVDCSODNG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human alpha2b-AR expressed in CHO cells assessed as rate of acidification after 240 mins by cytosensor microphysiometric analysis
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 251.33, ALogP 2.77, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): O=C(c1ccc(O)c(O)c1)c1nc(O)cc2cc(O)c(O)cc12
InChIKey: JDHSEPKENKFHQF-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22692
Assay: The compound was tested for binding affinity against Insulin-like growth factor binding protein 4
Measurement: Ki = 6.23 nM (pChEMBL 8.210000038146973)
Descriptors: MW 313.26, ALogP 1.99, HBA 7, HBD 5, PSA 131.11, QED 0.36
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1C(F)(F)F
InChIKey: GHMKQBWHPQMXSH-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 437.65, ALogP 5.44, HBA 3, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): CC(Oc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: OGOLMGZJNRNULQ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenergic alpha-2B receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 266.34, ALogP 3.12, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(Cc3c[nH]cn3)C1=O)C2
InChIKey: ULDLMDSZWNDNIE-RNWQELCDSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 565.74, ALogP 3.38, HBA 5, HBD 2, PSA 115.47, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@]1(NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OFTCNSAONABMAO-YXFRXOEWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of Forskolin-Stimulated Adenylyl Cyclase in CHO cells expressing Opioid receptor kappa 1
Measurement: EC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1345.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KFJCJCNPRNZTAX-YNGBKCFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of Forskolin-Stimulated Adenylyl Cyclase in CHO cells expressing Opioid receptor kappa 1
Measurement: EC50 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1333.61
Compound (SMILES): O=C(O)CC1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: NGYIKLFRMYALTL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of vasopressin induced calcium immobilization in human V1a receptor expressing cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 522.63, ALogP 6.59, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): Cc1[nH]c2cccc(NC(=O)c3ccc(F)cc3)c2c1CCN(C)C
InChIKey: WMCLJWPYJWRZJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor was determined using [3H]5-HT as radioligand
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 339.41, ALogP 3.97, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RIXUVXTZZUBNCB-BMTNGAPESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of Forskolin-Stimulated Adenylyl Cyclase in CHO cells expressing Opioid receptor kappa 1
Measurement: EC50 = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 1333.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@](C)(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OJHUMVHGFFHCAD-NWKUAFPDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of Forskolin-Stimulated Adenylyl Cyclase in CHO cells expressing Opioid receptor kappa 1
Measurement: EC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1333.61
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)NCC3
InChIKey: ZXLDQJLIBNPEFJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 216.28, ALogP 2.38, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21
InChIKey: RHVPEFQDYMMNSY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3
InChIKey: RERZNCLIYCABFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate measured every 5 sec for 2 mins by Ellman's method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): O=C(O)C(=O)c1ccc(O)cc1
InChIKey: KXFJZKUFXHWWAJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of CPT1B in heart mitochondria
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 166.13, ALogP 0.66, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): Cc1cccc(-c2[nH]ncc2-c2ccnc3ccccc23)n1
InChIKey: KJTYZDORHCDZPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 286.34, ALogP 4, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C1NCCN(c2ccccc2)N1
InChIKey: PBAAMDZDOAGGRJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human whole blood
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 177.21, ALogP 0.72, HBA 2, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(N)cc2)CC1
InChIKey: MOZNZNKHRXRLLF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 7125.86 nM (pChEMBL 5.150000095367432)
Descriptors: MW 191.28, ALogP 1.02, HBA 3, HBD 1, PSA 32.5, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
InChIKey: FTEGUKWEUQPKIS-YDWXAUTNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase (HIV-1-IN)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
InChIKey: VFKHECGAEJNAMV-HETMPLHPSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory activity against human S-adenosyl-L-homocysteine hydrolase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 251.25, ALogP -1.56, HBA 8, HBD 4, PSA 130.31, QED 0.48
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: YHFMZBHLJMFAID-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine human recombinant histamine H4 receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 243.31, ALogP 1.56, HBA 2, HBD 1, PSA 39.34, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)[nH]n2)cc1
InChIKey: BGTWUOQARPOYER-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 202.21, ALogP 2.08, HBA 2, HBD 2, PSA 65.98, QED 0.78
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: WYTQCLKZYRFUIQ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.63, ALogP 2.43, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): O=C(O)c1n[nH]c2c1CCC2
InChIKey: FCYBBDFUBSEGMX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Binding affinity at GPR109a
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 152.15, ALogP 0.6, HBA 2, HBD 2, PSA 65.98, QED 0.62
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(O)c(O)c1)/C=C/c1ccc(O)c(O)c1
InChIKey: MQHBAUYEIFLTRU-XVVYLEPSSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of GST-p300 HAT assessed as histone acetylation
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 340.33, ALogP 3.25, HBA 6, HBD 5, PSA 118.22, QED 0.25
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1
InChIKey: PTKHFRNHJULJKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 316.49, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): NCCNC(=O)c1ccc(Cl)cc1
InChIKey: AIHKMGLJGLKLSI-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 198.65, ALogP 1.03, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: ISIMGBQRFXXNON-FCXRPNKRSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 transcriptional activity in human LNCaP cells after 6 hrs by luciferase reporter gene assay relative to tert-butylhydroquinone
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 326.35, ALogP 3.41, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1
InChIKey: FTRXEEOTFGUKHN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 480.61, ALogP 5.75, HBA 6, HBD 1, PSA 81.01, QED 0.23
Compound (SMILES): COc1cc(Nc2ncnc3cc(OC)c(OC)cc23)c(Cl)cc1Cl
InChIKey: PRWLJVUZPGQTGF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human recombinant RIPK2 (1 to 317 residues) expressed in Sf21 insect cells using MBP as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 380.23, ALogP 4.71, HBA 6, HBD 1, PSA 65.5, QED 0.69
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Br)ccc3[nH]2)CC1
InChIKey: UNZKXQGDHWYPDV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Effective concentration required against human histamine H3 receptor was determined by the inhibition of the cAMP stimulated beta-galactosidase transcription in SK-N-MC cells
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.21, ALogP 2.32, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: SNEMTHOGAFLXTE-OLAIZJASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor was determined in rat brain using [3H]CTOP as radioligand
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 764.93, ALogP 1.06, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
InChIKey: YMUNYIHDWCEAKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 531.65, ALogP 6.3, HBA 7, HBD 1, PSA 93.9, QED 0.15
Compound (SMILES): c1ccc2c(NCCCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: COEYCPFFRLYNSC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 523.79, ALogP 9.09, HBA 4, HBD 1, PSA 37.81, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2cc(C(N)=O)ccc2o1
InChIKey: YMWRFGBDAARFPT-BKHJTQGXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 779.27, ALogP 3.47, HBA 10, HBD 4, PSA 227.94, QED 0.14
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: IQPLOQWSCZRUCA-RYUDHWBXSA-N
Target: Glyoxalase I (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P50107
Assay: Inhibition of yeast glyoxalase 1
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 521.35, ALogP 0.38, HBA 8, HBD 6, PSA 199.36, QED 0.17
Compound (SMILES): CN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: DYTNXFSVOOZIHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human Acetylcholinesterase
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 507.73, ALogP 6.78, HBA 5, HBD 2, PSA 53.08, QED 0.23
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(C)c(F)c1
InChIKey: QEEBBVPPVYZDDG-USOMCTOXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human Endothelin A receptor
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 510.65, ALogP 5.34, HBA 4, HBD 1, PSA 70.08, QED 0.44
Compound (SMILES): CS(=O)(=O)O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: NQHXCOAXSHGTIA-SKXNDZRYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 567.8, ALogP 4.75, HBA 6, HBD 4, PSA 101.9, QED 0.33
Compound (SMILES): CN(C[C@@H](CCN1CCC(c2ccccc2[S@+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIKey: SJHZTGDJTIZMSK-KPRDSAADSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of binding of [3H]NKA to human Tachykinin receptor 2 (NK2) expressed in mouse erythroleukemia cells
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 632.66, ALogP 7.88, HBA 4, HBD 0, PSA 70.4, QED 0.18
Compound (SMILES): CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
InChIKey: ZYNRLEQFTJNNFH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide after 30 mins
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 489.57, ALogP 5.13, HBA 7, HBD 1, PSA 93.9, QED 0.23
Compound (SMILES): CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
InChIKey: CDOZDBSBBXSXLB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.48, ALogP 5.02, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): N[C@H](C(=O)O)c1ccc(O)c(C(=O)O)c1
InChIKey: CHZBCZTXSTWCIG-ZETCQYMHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 211.17, ALogP 0.17, HBA 4, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): CC(Nc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: QPAIAAWBFFTOPZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenergic alpha-2B receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 265.36, ALogP 3.16, HBA 3, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): c1ccc(-c2ccccc2NCC2=NCCN2)cc1
InChIKey: RJDGUOVDCSODNG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human alpha2c-AR expressed in CHO cells assessed as rate of acidification after 240 mins by cytosensor microphysiometric analysis
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 251.33, ALogP 2.77, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): O=C(c1ccc(O)c(O)c1)c1nc(O)cc2cc(O)c(O)cc12
InChIKey: JDHSEPKENKFHQF-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P24593
Assay: The compound was tested for binding affinity against Insulin-like growth factor binding protein 5
Measurement: Ki = 20.95 nM (pChEMBL 7.679999828338623)
Descriptors: MW 313.26, ALogP 1.99, HBA 7, HBD 5, PSA 131.11, QED 0.36
Compound (SMILES): CC(Oc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: OGOLMGZJNRNULQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 266.34, ALogP 3.12, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(Cc3c[nH]cn3)C1=O)C2
InChIKey: ULDLMDSZWNDNIE-RNWQELCDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 565.74, ALogP 3.38, HBA 5, HBD 2, PSA 115.47, QED 0.52
Compound (SMILES): Cc1[nH]c2cccc(NC(=O)c3ccc(F)cc3)c2c1CCN(C)C
InChIKey: WMCLJWPYJWRZJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity towards human 5-hydroxytryptamine 1E receptor was determined using [3H]5-HT as radioligand
Measurement: Ki > 4830 nM (pChEMBL 5.315999984741211)
Descriptors: MW 339.41, ALogP 3.97, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)NCC3
InChIKey: ZXLDQJLIBNPEFJ-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 216.28, ALogP 2.38, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21
InChIKey: RHVPEFQDYMMNSY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3
InChIKey: RERZNCLIYCABFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): O=C1NCCN(c2ccccc2)N1
InChIKey: PBAAMDZDOAGGRJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 177.21, ALogP 0.72, HBA 2, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(N)cc2)CC1
InChIKey: MOZNZNKHRXRLLF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 191.28, ALogP 1.02, HBA 3, HBD 1, PSA 32.5, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
InChIKey: FTEGUKWEUQPKIS-YDWXAUTNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
InChIKey: VFKHECGAEJNAMV-HETMPLHPSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P50250
Assay: Inhibitory activity against Plasmodium falciparum S-adenosyl-L-homocysteine hydrolase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 251.25, ALogP -1.56, HBA 8, HBD 4, PSA 130.31, QED 0.48
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting
Measurement: Ki = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: YHFMZBHLJMFAID-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonistic activity at human histamine H4 receptor in SK-N-MC cells by inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 243.31, ALogP 1.56, HBA 2, HBD 1, PSA 39.34, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)[nH]n2)cc1
InChIKey: BGTWUOQARPOYER-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 202.21, ALogP 2.08, HBA 2, HBD 2, PSA 65.98, QED 0.78
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: WYTQCLKZYRFUIQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 222.63, ALogP 2.43, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1
InChIKey: PTKHFRNHJULJKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 316.49, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): NCCNC(=O)c1ccc(Cl)cc1
InChIKey: AIHKMGLJGLKLSI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 198.65, ALogP 1.03, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: ISIMGBQRFXXNON-FCXRPNKRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 326.35, ALogP 3.41, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1
InChIKey: FTRXEEOTFGUKHN-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of isolated Butyrylcholinesterase (BuChE )
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 480.61, ALogP 5.75, HBA 6, HBD 1, PSA 81.01, QED 0.23
Compound (SMILES): COc1cc(Nc2ncnc3cc(OC)c(OC)cc23)c(Cl)cc1Cl
InChIKey: PRWLJVUZPGQTGF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using PGT as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 61.27 nM (pChEMBL 7.210000038146973)
Descriptors: MW 380.23, ALogP 4.71, HBA 6, HBD 1, PSA 65.5, QED 0.69
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
InChIKey: YMUNYIHDWCEAKU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 3134 nM (pChEMBL 5.5)
Descriptors: MW 531.65, ALogP 6.3, HBA 7, HBD 1, PSA 93.9, QED 0.15