lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1
InChIKey: FCWICHXUWNYHMX-LCLDVOFVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) measured after 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.37, ALogP 3.06, HBA 5, HBD 3, PSA 100.02, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: KQZXADGECOXBKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 352.48, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): Cc1ccncc1-c1ccc2nc(NC(=O)C3CC3(F)F)sc2c1
InChIKey: UDGIEQXDGLYLDV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Kinase Assay: c-Kit kinase activity was measured by Promega's ADP-Glo Assay. In this assay, Recombinant human c-Kit (100 ng) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Poly (4:1 Glu, Tyr) (250 ng/μl) and 5 μL of ATP (250 μM) in buffer (40 mM Tris, 7.5; 20 mM MgCl2; 0.1 mg/ml BSA; 2 mM MnCl2; 50 μM DTT.). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 2 hr. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at 30° C. for 45 min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30 min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.37, ALogP 4.26, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CCOC(=O)c1cnc(CCc2c[nH]c3ccccc23)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: QTVOPLNICFPHFV-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using 100 uM Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate incubated for 1 hr in presence of 400 uM NAD+ by fluorescence based analysis
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 498.61, ALogP 2.66, HBA 7, HBD 5, PSA 141.26, QED 0.14
Compound (SMILES): CS(=O)(=O)c1nccc(-c2c(-c3cccc(OCc4ccccc4)c3)nc3sccn23)n1
InChIKey: DQOWVAQFOQHAFL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BOMCC as a substrate incubated for 20 mins by fluorescence based analysis
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 462.56, ALogP 4.5, HBA 8, HBD 0, PSA 86.45, QED 0.35
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)c3)cs2)C[C@@H]1O
InChIKey: PLMYHNPIXAICML-MIYFUGHMSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured immediately by immunofluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 539.04, ALogP 2.28, HBA 10, HBD 4, PSA 164.73, QED 0.3
Compound (SMILES): CCC(Oc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: VHYWETKTNNZSJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5Carboxyamidotryptamine from human 5-HT7R expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 397.31, ALogP 3.04, HBA 7, HBD 1, PSA 80.4, QED 0.83
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3ccccc32)cc1
InChIKey: NQVDRCWYKLNRPA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: HDAC Enzyme Activity Inhibition Assay (In Vitro): The effectiveness, or potency, of a present HDACI with respect to inhibiting the activity of an HDAC is measured by an IC50 value. The quantitative IC50 value indicates the concentration of a particular compound that is needed to inhibit the activity of an enzyme by 50% in vitro. Stated alternatively, the IC50 value is the half maximal (50%) inhibitory concentration of a compound tested using a specific enzyme, e.g., HDAC, of interest. The smaller the IC50 value, the more potent the inhibiting action of the compound because a lower concentration of the compound is needed to inhibit enzyme activity by 50%.In preferred embodiments, a present HDACI inhibits HDAC enzymatic activity by about at least 50%, preferably at least about 75%, at least 90%, at least 95%, or at least 99%.Compounds of the present invention were tested for IC50 values against both HDAC6 and HDAC1. In some embodiments, a present compound also was tested against HDAC1, 2, 3, 4, 5, 8, 10, and 11. The tested compounds showed a range of IC50 values vs. HDAC6 of about 1 nm to greater than 30 μm, and a range of IC50 values vs. HDAC1 of about 91 nm to greater than 30 μm. Therefore, in some embodiments, a present HDACI is a selective HDAC6 inhibitor which, because of a low affinity for other HDAC isozymes, e.g., HDAC1, give rise to fewer side effects than compounds that are non-selective HDAC inhibitors.In some embodiments, the present HDACIs interact with and reduce the activity of all histone deacetylases in a cell. In some preferred embodiments, the present HDACIs interact with and reduce the activity of fewer than all histone deacetylases in the cell. In certain preferred embodiments, the present HDACIs interact with and reduce the activity of one histone deacetylase (e.g., HDAC-6), but do not substantially interact with or reduce the activities of other histone deacetylases (e.g., HDAC-1, HDAC-2, HDAC-3, HDAC-4, HDAC-5, HDAC-7, HDAC-8, HDAC-9, HDAC-10, and HDAC-11).
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 282.34, ALogP 2.76, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13
InChIKey: LPJAKJUVEMSSSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using ARKRRRHPSGPPTA as peptide substrate by ADP Hunter Plus assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 549.66, ALogP 4.84, HBA 9, HBD 2, PSA 123.17, QED 0.31
Compound (SMILES): COc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: WUZZYGJHJAEWDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5HT1E receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: ZRQMUCDHVVOENY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293T cells co-expressing CRE-Luc incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 326.47, ALogP 1.77, HBA 4, HBD 4, PSA 118.42, QED 0.33
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCCCC5)cc4)CC3)noc2c1
InChIKey: WAIZFEIVFOBJJX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor (unknown origin)
Measurement: Ki = 1016.5 nM (pChEMBL 5.989999771118164)
Descriptors: MW 465.61, ALogP 5.64, HBA 5, HBD 0, PSA 41.74, QED 0.38
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: PJRNKUWABSYXJP-PZJWQNMWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: In vivo inhibition of IDO1 in tumor of po dosed NSG mouse xenografted with human SKOV3 cells assessed as reduction in KYN level administered once daily for 5 days measured at 24 hrs post dose
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 429.9, ALogP 5.37, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): CC(F)(F)CN1Cc2cc(C(F)(F)F)ncc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23
InChIKey: TVSLZNVEFBHYOJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by manual-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 564.49, ALogP 3.75, HBA 7, HBD 1, PSA 82.42, QED 0.57
Compound (SMILES): C[C@H]1CC2(CCN(c3ccc(C(=O)N4CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1
InChIKey: GAXWAKXJBZHVQF-ZVENJKCTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate pretreated for 5 mins followed by substrate addition and measured after 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 788.35, ALogP 5.37, HBA 9, HBD 1, PSA 137.37, QED 0.33
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: JFVISPBLQYTSHU-VZNYXHRGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): O=S1(=O)CC2(OCCO2)c2cc3nccc(Nc4ccc5scnc5c4)c3cc21
InChIKey: BGDMMVIAARSUKG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ATP as substrate after 60 mins by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 3.58, HBA 8, HBD 1, PSA 90.41, QED 0.52
Compound (SMILES): Nc1ccc(C(=O)CCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: JPLZGZBACZPXMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 324.43, ALogP 2.45, HBA 5, HBD 1, PSA 62.46, QED 0.65
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: MPTAUAHHFUFKAG-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SET8 (unknown origin)-mediated H4K20 methylation using histone H4 and SAM as substrate incubated for 30 mins by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 614.13, ALogP 2.41, HBA 10, HBD 3, PSA 133.88, QED 0.25
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)NCCO)cc2)cc1
InChIKey: IAANKOGQBDQYIA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length GST-tagged PDE4B2 (unknown origin) expressed in baculovirus infected Sf9 insect cells using FAM-cAMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 4.08, HBA 5, HBD 2, PSA 74.16, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccccc3F)CC1)C2
InChIKey: DCZOKUPYRTZAFN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human hepatocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.48, ALogP 4.59, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2cc(OCCCN3CCCN(c4ccccn4)CC3)ccc2N1
InChIKey: YLEPKPGFWMXHHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 6662 nM (pChEMBL 5.179999828338623)
Descriptors: MW 380.49, ALogP 2.95, HBA 5, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): C[C@H]1CN(C(=O)CC[C@@]2(C)NC(=O)NC2=O)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: UJRBIZNZOPPPEC-BBATYDOGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.31, ALogP 2.41, HBA 4, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): Clc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: GOIXEVXDQZBSIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CC[C@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-CYSPOEIOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOP (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): O=C(O)CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1
InChIKey: FCWICHXUWNYHMX-LCLDVOFVSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human HDAC9 measured after 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.37, ALogP 3.06, HBA 5, HBD 3, PSA 100.02, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: KQZXADGECOXBKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 384.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 352.48, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc(CCc2c[nH]c3ccccc23)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: QTVOPLNICFPHFV-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using 33 uM Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate incubated for 1 hr in presence of 400 uM NAD+ by fluorescence based analysis
Measurement: IC50 = 29750 nM (pChEMBL 4.53000020980835)
Descriptors: MW 498.61, ALogP 2.66, HBA 7, HBD 5, PSA 141.26, QED 0.14
Compound (SMILES): CS(=O)(=O)c1nccc(-c2c(-c3cccc(OCc4ccccc4)c3)nc3sccn23)n1
InChIKey: DQOWVAQFOQHAFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 462.56, ALogP 4.5, HBA 8, HBD 0, PSA 86.45, QED 0.35
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)c3)cs2)C[C@@H]1O
InChIKey: PLMYHNPIXAICML-MIYFUGHMSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured after 8 hrs by immunofluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.04, ALogP 2.28, HBA 10, HBD 4, PSA 164.73, QED 0.3
Compound (SMILES): CCC(Oc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: VHYWETKTNNZSJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with compounds for 20 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.31, ALogP 3.04, HBA 7, HBD 1, PSA 80.4, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: TUUPHEADJNWDNN-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB1 cells assessed as stimulation of beta-arrestin 1 recruitment by multimode plate reader
Measurement: EC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1125.3
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13
InChIKey: LPJAKJUVEMSSSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using ARKRRRHPSGPPTA as peptide substrate by ADP Hunter Plus assay
Measurement: IC50 = 4.39 nM (pChEMBL 8.359999656677246)
Descriptors: MW 549.66, ALogP 4.84, HBA 9, HBD 2, PSA 123.17, QED 0.31
Compound (SMILES): COc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: WUZZYGJHJAEWDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: ZRQMUCDHVVOENY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human histamine D2L receptor receptor expressed in HEK293T cells co-expressing ELucC by beta arrestin2 recruitment assay
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 326.47, ALogP 1.77, HBA 4, HBD 4, PSA 118.42, QED 0.33
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCCCC5)cc4)CC3)noc2c1
InChIKey: WAIZFEIVFOBJJX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor (unknown origin)
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 465.61, ALogP 5.64, HBA 5, HBD 0, PSA 41.74, QED 0.38
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: PJRNKUWABSYXJP-PZJWQNMWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO by QPatch assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 429.9, ALogP 5.37, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): O=S1(=O)CC2(OCCO2)c2cc3nccc(Nc4ccc5scnc5c4)c3cc21
InChIKey: BGDMMVIAARSUKG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using ATP as substrate at 25 uM incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 425.49, ALogP 3.58, HBA 8, HBD 1, PSA 90.41, QED 0.52
Compound (SMILES): Nc1ccc(C(=O)CCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: JPLZGZBACZPXMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 176.5 nM (pChEMBL 6.75)
Descriptors: MW 324.43, ALogP 2.45, HBA 5, HBD 1, PSA 62.46, QED 0.65
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: MPTAUAHHFUFKAG-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)-mediated H3R8 methylation using histone H3 and SAM as substrate incubated for 30 mins by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 614.13, ALogP 2.41, HBA 10, HBD 3, PSA 133.88, QED 0.25
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)NCCO)cc2)cc1
InChIKey: IAANKOGQBDQYIA-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of recombinant full length GST-tagged PDE6C (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 4.08, HBA 5, HBD 2, PSA 74.16, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccccc3F)CC1)C2
InChIKey: DCZOKUPYRTZAFN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human hepatocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.48, ALogP 4.59, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2cc(OCCCN3CCCN(c4ccccn4)CC3)ccc2N1
InChIKey: YLEPKPGFWMXHHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 380.49, ALogP 2.95, HBA 5, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): Clc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: GOIXEVXDQZBSIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CC[C@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-CYSPOEIOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOP (unknown origin)
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): O=C(O)CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1
InChIKey: FCWICHXUWNYHMX-LCLDVOFVSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 measured after 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.37, ALogP 3.06, HBA 5, HBD 3, PSA 100.02, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: KQZXADGECOXBKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 352.48, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc(CCc2c[nH]c3ccccc23)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: QTVOPLNICFPHFV-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using 11 uM Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate incubated for 1 hr in presence of 400 uM NAD+ by fluorescence based analysis
Measurement: IC50 = 18690 nM (pChEMBL 4.730000019073486)
Descriptors: MW 498.61, ALogP 2.66, HBA 7, HBD 5, PSA 141.26, QED 0.14
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)c3)cs2)C[C@@H]1O
InChIKey: PLMYHNPIXAICML-MIYFUGHMSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured after 8 hrs by immunofluorescence assay
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 539.04, ALogP 2.28, HBA 10, HBD 4, PSA 164.73, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: TUUPHEADJNWDNN-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB1 cells assessed as stimulation of beta-arrestin 1 recruitment by multimode plate reader
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1125.3
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13
InChIKey: LPJAKJUVEMSSSX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 549.66, ALogP 4.84, HBA 9, HBD 2, PSA 123.17, QED 0.31
Compound (SMILES): COc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: WUZZYGJHJAEWDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin)
Measurement: Ki = 988 nM (pChEMBL 6)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: ZRQMUCDHVVOENY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human histamine D3 receptor receptor expressed in HEK293T cells co-expressing ELucC by beta arrestin2 recruitment assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 326.47, ALogP 1.77, HBA 4, HBD 4, PSA 118.42, QED 0.33
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCCCC5)cc4)CC3)noc2c1
InChIKey: WAIZFEIVFOBJJX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch method relative to control
Measurement: IC50 = 2290.2 nM (pChEMBL 5.639999866485596)
Descriptors: MW 465.61, ALogP 5.64, HBA 5, HBD 0, PSA 41.74, QED 0.38
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: PJRNKUWABSYXJP-PZJWQNMWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS using L-tryptophan/kynurenine as substrate incubated for 15 mins followed by IFNgamma/LPS stimulation and incubated for 24 hrs by LC-MS analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 429.9, ALogP 5.37, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): O=S1(=O)CC2(OCCO2)c2cc3nccc(Nc4ccc5scnc5c4)c3cc21
InChIKey: BGDMMVIAARSUKG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by QPatch - automated patch-clamp technology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.49, ALogP 3.58, HBA 8, HBD 1, PSA 90.41, QED 0.52
Compound (SMILES): Nc1ccc(C(=O)CCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: JPLZGZBACZPXMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 324.43, ALogP 2.45, HBA 5, HBD 1, PSA 62.46, QED 0.65
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: MPTAUAHHFUFKAG-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)-mediated H4R3 methylation using histone H4 and SAM as substrate incubated for 30 mins by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 614.13, ALogP 2.41, HBA 10, HBD 3, PSA 133.88, QED 0.25
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)NCCO)cc2)cc1
InChIKey: IAANKOGQBDQYIA-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant GST-tagged PDE7A (122 to end residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using FAM-cAMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 4.08, HBA 5, HBD 2, PSA 74.16, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccccc3F)CC1)C2
InChIKey: DCZOKUPYRTZAFN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.48, ALogP 4.59, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2cc(OCCCN3CCCN(c4ccccn4)CC3)ccc2N1
InChIKey: YLEPKPGFWMXHHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 380.49, ALogP 2.95, HBA 5, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): Clc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: GOIXEVXDQZBSIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CC[C@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-CYSPOEIOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of MOP (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): O=C(O)CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1
InChIKey: FCWICHXUWNYHMX-LCLDVOFVSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 measured after 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.37, ALogP 3.06, HBA 5, HBD 3, PSA 100.02, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: KQZXADGECOXBKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 352.48, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc(CCc2c[nH]c3ccccc23)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: QTVOPLNICFPHFV-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate incubated for 1 hr in presence of 800 uM NAD+ by fluorescence based analysis
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 498.61, ALogP 2.66, HBA 7, HBD 5, PSA 141.26, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: TUUPHEADJNWDNN-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB2 cells assessed as stimulation of beta-arrestin 2 recruitment by multimode plate reader
Measurement: EC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1125.3
Compound (SMILES): COc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: WUZZYGJHJAEWDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: ZRQMUCDHVVOENY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 326.47, ALogP 1.77, HBA 4, HBD 4, PSA 118.42, QED 0.33
Compound (SMILES): Nc1ccc(C(=O)CCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: JPLZGZBACZPXMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 324.43, ALogP 2.45, HBA 5, HBD 1, PSA 62.46, QED 0.65
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)NCCO)cc2)cc1
InChIKey: IAANKOGQBDQYIA-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of recombinant GST-tagged full length PDE8A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using FAM-cAMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 4.08, HBA 5, HBD 2, PSA 74.16, QED 0.59
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2cc(OCCCN3CCCN(c4ccccn4)CC3)ccc2N1
InChIKey: YLEPKPGFWMXHHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 380.49, ALogP 2.95, HBA 5, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): Clc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: GOIXEVXDQZBSIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CC[C@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-CYSPOEIOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of DOP (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): O=C(O)CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1
InChIKey: FCWICHXUWNYHMX-LCLDVOFVSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of recombinant human SIRT5 measured after 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.37, ALogP 3.06, HBA 5, HBD 3, PSA 100.02, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: KQZXADGECOXBKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 352.48, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: TUUPHEADJNWDNN-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 by calcium aequorin assay
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 1125.3
Compound (SMILES): COc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: WUZZYGJHJAEWDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor (unknown origin)
Measurement: Ki = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: ZRQMUCDHVVOENY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 326.47, ALogP 1.77, HBA 4, HBD 4, PSA 118.42, QED 0.33
Compound (SMILES): Nc1ccc(C(=O)CCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: JPLZGZBACZPXMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 324.43, ALogP 2.45, HBA 5, HBD 1, PSA 62.46, QED 0.65
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)NCCO)cc2)cc1
InChIKey: IAANKOGQBDQYIA-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant GST-tagged full length PDE9A2 (unknown origin) expressed in baculovirus infected Sf9 insect cells using FAM-cAMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 4.08, HBA 5, HBD 2, PSA 74.16, QED 0.59
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2cc(OCCCN3CCCN(c4ccccn4)CC3)ccc2N1
InChIKey: YLEPKPGFWMXHHA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 380.49, ALogP 2.95, HBA 5, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): Clc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: GOIXEVXDQZBSIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to 5HT4 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CC[C@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-CYSPOEIOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of KOP (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): O=C(O)CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1
InChIKey: FCWICHXUWNYHMX-LCLDVOFVSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human CDK2 (1 to 298 end residues)/N-terminal GST-tagged CyclinA2 (1 to 432 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate and ATP addition by mobility shift assay
Measurement: IC50 = 119.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 363.37, ALogP 3.06, HBA 5, HBD 3, PSA 100.02, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: KQZXADGECOXBKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 352.48, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): COc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: WUZZYGJHJAEWDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to 5HT4 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: ZRQMUCDHVVOENY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor stably expressed in HEK293T cells co-expressing ElucN-betaarr2 hD4.4R-ELuc incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 326.47, ALogP 1.77, HBA 4, HBD 4, PSA 118.42, QED 0.33
Compound (SMILES): Nc1ccc(C(=O)CCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: JPLZGZBACZPXMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 324.43, ALogP 2.45, HBA 5, HBD 1, PSA 62.46, QED 0.65
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)NCCO)cc2)cc1
InChIKey: IAANKOGQBDQYIA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant GST-tagged full length PDE10A2 (unknown origin) expressed in baculovirus infected Sf9 insect cells using FAM-cAMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.52, ALogP 4.08, HBA 5, HBD 2, PSA 74.16, QED 0.59
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2cc(OCCCN3CCCN(c4ccccn4)CC3)ccc2N1
InChIKey: YLEPKPGFWMXHHA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 380.49, ALogP 2.95, HBA 5, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): Clc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: GOIXEVXDQZBSIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5HT5A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CC[C@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-CYSPOEIOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125]IBNtxA from mouse MOR stably expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 578.23 nM (pChEMBL 6.239999771118164)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): O=C(O)CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1
InChIKey: FCWICHXUWNYHMX-LCLDVOFVSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length human CDK6 (1 to 326 end residues)/N-terminal GST-fusion tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate and ATP addition by mobility shift assay
Measurement: IC50 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 363.37, ALogP 3.06, HBA 5, HBD 3, PSA 100.02, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: KQZXADGECOXBKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 352.48, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): COc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: WUZZYGJHJAEWDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5HT5A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: ZRQMUCDHVVOENY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor stably expressed in HEK293T cells co-expressing ElucN-betaarr2 hD4.4R-ELuc incubated for 60 mins by scintillation counting analysis
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.47, ALogP 1.77, HBA 4, HBD 4, PSA 118.42, QED 0.33
Compound (SMILES): Nc1ccc(C(=O)CCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: JPLZGZBACZPXMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 324.43, ALogP 2.45, HBA 5, HBD 1, PSA 62.46, QED 0.65
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)NCCO)cc2)cc1
InChIKey: IAANKOGQBDQYIA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant GST-tagged full length PDE10A2 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.52, ALogP 4.08, HBA 5, HBD 2, PSA 74.16, QED 0.59
Compound (SMILES): Clc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: GOIXEVXDQZBSIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CC[C@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-CYSPOEIOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125]IBNtxA from mouse KOR stably expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 2198 nM (pChEMBL 5.659999847412109)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): COc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: WUZZYGJHJAEWDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: ZRQMUCDHVVOENY-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human D5 receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 326.47, ALogP 1.77, HBA 4, HBD 4, PSA 118.42, QED 0.33