lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-n3cc(-c4ccc(F)cc4)nn3)cc2)C1
InChIKey: LXMZHHHEQRGESL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.37, ALogP 2.59, HBA 5, HBD 1, PSA 71.25, QED 0.76
Compound (SMILES): CCCCSc1ncc2cc3cnccc3c(N)c2n1
InChIKey: XWYKVILJTNLKBI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 284.39, ALogP 3.65, HBA 5, HBD 1, PSA 64.69, QED 0.26
Compound (SMILES): COc1ccc(-c2cn3c(n2)CCC3)cc1CNC(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: VZEIIDRXHZLNCH-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cell lysate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.34, ALogP 4.67, HBA 4, HBD 1, PSA 56.15, QED 0.62
Compound (SMILES): O=C(CNC1CC1c1cc(F)cc(F)c1OCc1cccnc1F)N1CCC2(CCNC2)CC1
InChIKey: AOUYVKAMPAJOPE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as inhibitory constant using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 474.53, ALogP 3.13, HBA 5, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): CN1CCN(C(=O)COc2ccc3cc(Oc4ccccn4)ccc3n2)CC1
InChIKey: CARGOCFGMJOVLC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 378.43, ALogP 2.57, HBA 6, HBD 0, PSA 67.79, QED 0.68
Compound (SMILES): NC(=O)c1ccc(OCc2cccc(Br)c2)cc1F
InChIKey: WBKKGOVCGYZDCH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 324.15, ALogP 3.27, HBA 2, HBD 1, PSA 52.32, QED 0.94
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)CC(C(=O)O)c1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: HMJBQVSPSMKSMY-LNJQULHASA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Binding affinity to SIRT5 (unknown origin) assessed as desuccinylation activity by measuring inhibition constant
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 1143.31
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1
InChIKey: QAANVDJLUGLPQA-OEFLFKSQSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cell lysate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 913.04, ALogP 5.92, HBA 10, HBD 5, PSA 180.07, QED 0.11
Compound (SMILES): Cc1cc(N)nc(CCCCN(C)C)c1
InChIKey: DBXKFDZMVGIZFJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 207.32, ALogP 1.86, HBA 3, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccccc4)nc4ccc(OC)cc34)ccc21
InChIKey: SKJRIYSKKHPVPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 500.58, ALogP 4.78, HBA 6, HBD 2, PSA 116.31, QED 0.35
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CFVGCGXJRNVTFP-LYXINOJLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOP (unknown origin)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 624.74, ALogP 1.98, HBA 6, HBD 7, PSA 178.44, QED 0.16
Compound (SMILES): OC[C@@H]1Cc2ccc(Cl)cc2[C@H](c2cc(F)cc(F)c2)N1
InChIKey: RNQOKUJGQHFQQC-HOCLYGCPSA-N
Target: Transient receptor potential cation channel subfamily M member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD43
Assay: Agonist activity at human TRPM4 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit by measuring membrane potential by FLIPR assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 309.74, ALogP 3.21, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): CCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
InChIKey: VMGWOAVOASXXIH-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant LIMK1 (330 to 637 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 105 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 442.97, ALogP 5.19, HBA 3, HBD 1, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C/C2=CC(/C=C/c3ccc(N(C)C)cc3)=[O+][B-]3(OC(=O)C(=O)O3)O2)cc1
InChIKey: OPCVALACAXIWLV-KAVGSWPWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta (1 to 42) oligomer measured by fluorescence assay
Measurement: Kd = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 460.3
Compound (SMILES): CCN(c1cc(-c2ccc(C(=O)NCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: GQHJMTUSFNCHJO-SJARJILFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled JQ1 from His6/TEV cleavage site fused human BRD4 (residues N44 to E168) expressed in Escherichia coli BL21 (DE3) incubated for 60 min by Fluorescence polarization assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 986.64, ALogP 7.97, HBA 12, HBD 4, PSA 184.93, QED 0.07
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccccc2CC)n1
InChIKey: LZZNZDUPEBXJFH-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 351.41, ALogP 2.64, HBA 5, HBD 2, PSA 92.67, QED 0.74
Compound (SMILES): CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(OC(F)(F)F)cc4)C[C@H]2CCC(=O)N13
InChIKey: NELFXUPMACHOGC-YVWKXTFCSA-N
Target: Type II NADH:quinone oxidoreductase Ndh (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P95160
Assay: Inhibition of Mycobacterium smegmatis MC2 155 recombinant type II NADH dehydrogenase ndh expressed in Escherichia coli assessed as rate of NADH oxidation in the presence of an electron acceptor menadione
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 412.45, ALogP 3.78, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C(C)(C)c2ccccc2)cc1
InChIKey: VWADOHUAAOANSI-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from recombinant human mineralocorticoid receptor expressed in baculovirus infected insect cells incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 303.43, ALogP 3.77, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(F)cc3)sc3c2CCOC3)cc1
InChIKey: WXDKVCQSVUOFSK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 425.48, ALogP 4.18, HBA 4, HBD 2, PSA 75.63, QED 0.62
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(N5CCC6(CCC(=O)O6)CC5)CC4)cc3)n2)cc1
InChIKey: IGGBMGINFFHJOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay on ADP Glo platform (Promega). Fixed amount of recombinant purified human JAK (25 ng of JAK1 and 10 ng of JAK2 and JAK3 per reaction, from Life Technologies Ltd) were incubated with increasing concentration of NCEs in 1× kinase reaction buffer (40 mM Tris-Cl, pH7.5, 20 mM MgCl2, 0.1 mg/ml BSA and 50 μM DTT). Enzymatic reaction was initiated by adding a substrate cocktail containing 50 μM of ATP (final concentration) and 5 μg for JAK1 and 2.5 μg for JAK2 and JAK3 of polyGln4Tyr1 (Signal Chem) in total 25 μl of reaction in 96 well plate. The reaction was incubated at room temperature for 1 hr.After 1 hr of incubation equal volume (25 μl per reaction) of ADP Glo was added and incubated at room temperature for 40 min.This was followed by addition of kinase detection reagent (50 μl per reaction) and incubation at room temperature for 30 min. Finally, plate was read for luminescence at an integration time of 500 millisecond per well.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 565.68, ALogP 4.28, HBA 9, HBD 2, PSA 123.48, QED 0.32
Compound (SMILES): N#Cc1ccc(Oc2ccc3nc(OCC(=O)NCC(N)=O)ccc3c2)cc1
InChIKey: YDTPNGOFASSNQA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.37, ALogP 1.88, HBA 6, HBD 2, PSA 127.33, QED 0.65
Compound (SMILES): Cn1cc(-c2cccc(C(C)(C)O)c2)c2cc(C(=O)NCc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)[nH]c2c1=O
InChIKey: WCSKJSMYQBVCPR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF
Measurement: IC50 = 72.98 nM (pChEMBL 7.139999866485596)
Descriptors: MW 785.86, ALogP 3.71, HBA 10, HBD 6, PSA 211.8, QED 0.08
Compound (SMILES): CC1(C)COc2c(ccc3cccnc23)C1O
InChIKey: DWBDEVWSMYAGST-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 229.28, ALogP 2.69, HBA 3, HBD 1, PSA 42.35, QED 0.75
Compound (SMILES): Cc1ccc2c(Nc3cc(C)[nH]n3)nc(NCc3ccc(F)cc3F)nc2c1
InChIKey: ADHIYNKWKQQREL-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of N-terminal human TRKB (456 to 822 residues) expressed in baculovirus expression system using TK as substrate measured after 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.4, ALogP 4.6, HBA 5, HBD 3, PSA 78.52, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)c1
InChIKey: CVEIEBFUSJRUSP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 115.4 nM (pChEMBL 6.940000057220459)
Descriptors: MW 436.93, ALogP 5.7, HBA 7, HBD 3, PSA 91.83, QED 0.36
Compound (SMILES): O=C(c1ccc(F)cc1)N(Cc1cccc(F)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: ZOCNWHHIHBEBLG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 434.53, ALogP 5.31, HBA 2, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
InChIKey: DUGKWSLUPDXHDO-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 394.52, ALogP 2.78, HBA 6, HBD 2, PSA 89.07, QED 0.84
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3Cc2cccc(OCCCCCC(=O)NO)c2)o1
InChIKey: KLGPVKAUWJSGET-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 450.5, ALogP 3.47, HBA 9, HBD 3, PSA 141.32, QED 0.19
Compound (SMILES): CCc1nnc2c(Nc3ccc(C(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)cc3)nc3ccccc3n12
InChIKey: IFPNFAIDTHYHMR-XNTDXEJSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-fused EGFR (unknown origin) in presence of ATP by microplate reader analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 509.57, ALogP 5.51, HBA 9, HBD 1, PSA 99.87, QED 0.21
Compound (SMILES): O=C(NC1CCN(Cc2cccc(F)c2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: JDHVABVRILQXEP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.56, ALogP 4.6, HBA 4, HBD 3, PSA 90.12, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(Cl)(Cl)Br)ccc1NC1CCCC1
InChIKey: AOTFCXHSBXYTQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Inhibition of TEV cleavage site-fused His6-tagged WNK1 (194 to 483 residues) (unknown origin) expressed in Rosetta (DE3) cells using GST-OSR1(314 to 344) peptide as substrate measured after 30 mins by [gamma-32P]-ATP based liquid scintillation counting analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 432.12, ALogP 4.21, HBA 5, HBD 1, PSA 89.31, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: RRTBKPAJZZSWKG-PRKMUNIXSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 976.15, ALogP -0.39, HBA 13, HBD 9, PSA 344.69, QED 0.05
Compound (SMILES): Nc1nccc(-c2sc(C3COCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIKey: SQCVSCOLOVRLEJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of Gal4-tagged human PXR transfected in human HeLa cells preincubated for 16 hrs followed by luciferin addition and measured after 10 mins by luminescence method
Measurement: EC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 548.57, ALogP 3.73, HBA 9, HBD 3, PSA 132.12, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N1C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)Cc2ccccc21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: ZUMNRPNLIQHEKU-PSSZCNAGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 3072.58
Compound (SMILES): Clc1cccc(Nc2ncnc3[nH]ccc23)c1
InChIKey: BCLXVHJHHBULCV-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 244.69, ALogP 3.35, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): O=C(CCc1cccc(-c2cnc3[nH]ccc3c2)c1)Nc1cc(F)cc(F)c1
InChIKey: ZEEOXLPFSJJQMJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human HCT-116 cells transfected with TOPFlash luciferase reporter plasmid assessed as reduction in TCF/LEF transcriptional activity
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 377.39, ALogP 5.08, HBA 2, HBD 2, PSA 57.78, QED 0.51
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C2CCOCC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: JBPWJPNLAGHYOY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 436.47, ALogP 3.05, HBA 8, HBD 2, PSA 120.26, QED 0.63
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: GZLKEWKXXDOJMT-ZYWWQZICSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of human full length recombinant GST his-tagged PRMT3 (2 to 531 residues) using histone H4 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 664.72, ALogP 1.56, HBA 13, HBD 9, PSA 254.88, QED 0.04
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: KWLQOVHDALHTOO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using fluorogenic HDAC substrate 3 measured after 30 mins by fluorimetry
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 407.87, ALogP 3.4, HBA 7, HBD 3, PSA 110.75, QED 0.35
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)cc3C)[C@H](C)C2)cn1
InChIKey: OJXUXNMBYAVBNZ-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 509.56, ALogP 3.57, HBA 9, HBD 0, PSA 89.27, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(C)N(CC(C)O)C(=S)NC1c1ccccc1
InChIKey: VPCBZXZXDHRSKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 334.44, ALogP 2.14, HBA 4, HBD 2, PSA 61.8, QED 0.64
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O
InChIKey: XJHGMEVMQSBNIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN55212-2 from human CB2 receptor transfected in CHO cells membrane incubated for 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 431.51, ALogP 4.28, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CCN(C)CC1)c(=O)n2C
InChIKey: FDMMYUOTNSORRO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using EPPLSQEAFADLWKK peptide as substrate preincubated with compound for 30 mins followed by substrate addition and further incubated for 40 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 403.49, ALogP 3, HBA 8, HBD 1, PSA 80.87, QED 0.57
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCC(=O)NO)c4)nc3c2)c1
InChIKey: KVXZTXINLAKEHW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 533.63, ALogP 3.93, HBA 10, HBD 3, PSA 126.66, QED 0.17
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@H](Nc1ccc(C)cn1)C[C@H](C)N2C(C)=O
InChIKey: MAAPFGOHCMUOKM-KBXCAEBGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.47, ALogP 3.44, HBA 4, HBD 2, PSA 74.33, QED 0.87
Compound (SMILES): O=C(NC1CC1)c1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1
InChIKey: CCUVJTVUUVQKFK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 366.43, ALogP 1.68, HBA 5, HBD 3, PSA 98.93, QED 0.64
Compound (SMILES): [SeH]c1ccccc1
InChIKey: WDODWFPDZYSKIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 157.07
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C(=O)C5CCCC5)CC4)cc3n2)c(OC)c1
InChIKey: LTSWTAJLBRTEOO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 434.54, ALogP 3.86, HBA 6, HBD 0, PSA 59.31, QED 0.61
Compound (SMILES): COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccc(OC(C)C)c(C(F)(F)F)c4)C3)cc2)C1
InChIKey: CAEJZIRJDWIANV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 476.5, ALogP 4.96, HBA 6, HBD 0, PSA 60.36, QED 0.53
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CN3CC2CC2)[C@H]1O5
InChIKey: LLDHGHAQWQSSPB-SJSMWEHQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK293 cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.53, ALogP 3.5, HBA 5, HBD 1, PSA 66.15, QED 0.56
Compound (SMILES): COc1cc(N2CCC(N3CC(N(C)C)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: FQRDFGLNAOZTSA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 694.62, ALogP 5.45, HBA 11, HBD 2, PSA 111.64, QED 0.22
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(O)c1
InChIKey: YRJCQXRCFOADAJ-ZCNNSNEGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 11.43 nM (pChEMBL 7.940000057220459)
Descriptors: MW 402.65
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2nc(P(=O)(O)O)c(P(=O)(O)O)nc2c1
InChIKey: ZFYHQFNAFQQBTC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant N-terminal his6-tagged MMP-1 expressed in HEK293 cells by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.12, ALogP 1.79, HBA 5, HBD 5, PSA 169.94, QED 0.35
Compound (SMILES): O=c1n(Cc2ccc(CN3CCN(c4cccc(Cl)c4)CC3)cc2)nc2ccccn12
InChIKey: VSLSUZJMQBJPOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human full length 5-HT1AR expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 433.94, ALogP 3.52, HBA 6, HBD 0, PSA 45.78, QED 0.48
Compound (SMILES): Oc1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: VDGQSIQORKRCOJ-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 226.24, ALogP 2.41, HBA 4, HBD 3, PSA 73.83, QED 0.59
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)Cc2cccc(C)c2)n1
InChIKey: NAKFCJWHUXSTSJ-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 351.41, ALogP 2.32, HBA 5, HBD 2, PSA 92.67, QED 0.74
Compound (SMILES): O=C(O)C(=O)/C(=C/c1ccccc1C(F)(F)F)c1ccc2ccccc2n1
InChIKey: WAWISSQZPGUGIC-SDNWHVSQSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) in presence of DTT by PAINS assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 371.31, ALogP 4.45, HBA 3, HBD 1, PSA 67.26, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: TXBRXRMMIUKLOR-HIXGFQDXSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1297.57
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: JTKSWMFFJBQWFS-TYRONVCZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in frozen cells assessed as measuring the cAMP level incubated for 1 hr by by HitHunter chemiluminescence based assay
Measurement: EC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 3922.42
Compound (SMILES): O=C(Sc1nc2ccccc2s1)c1ccc(-c2ccccc2)o1
InChIKey: FDKWZOZDJIADAD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 assessed as inhibition constant using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 337.43, ALogP 5.49, HBA 5, HBD 0, PSA 43.1, QED 0.46
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(Cc5cccc(C(=O)NO)c5)c4)nc3c2)c1
InChIKey: RYFBDPCQCPPYCV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 581.68, ALogP 4.81, HBA 10, HBD 3, PSA 126.66, QED 0.14
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCOC4)[nH]3)oc12
InChIKey: PJVANLOTTCMKRW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 557.62, ALogP 6.47, HBA 7, HBD 2, PSA 102.51, QED 0.25
Compound (SMILES): Cc1cccc(-c2onc3ccc(C(=O)O)cc23)c1
InChIKey: LFQODTOCTNJYMV-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 253.26, ALogP 3.5, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): O=C(N[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2)c1ccccc1
InChIKey: XRFAVQCUBSYAIS-FRNUORRXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from recombinant human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 444.58, ALogP 3.79, HBA 4, HBD 2, PSA 61.8, QED 0.75
Compound (SMILES): COc1ccc(-c2cn3ccc(N)cc3n2)c(OC)c1
InChIKey: CYYPEWAGGYYYPD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 269.3, ALogP 2.6, HBA 5, HBD 1, PSA 61.78, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
InChIKey: MIUORFDZHLBJEF-DHNUKCHLSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Competitive binding affinity to recombinant Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21(DE3) incubated for 4 to 8 hrs by fluorescent polarization assay
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 987.07, ALogP -1.01, HBA 15, HBD 10, PSA 324.13, QED 0.07
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1)c1cccs1
InChIKey: PQGDUNWRHHLMNT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Antagonist activity at recombinant human alpha1beta2delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 383.52, ALogP 3.61, HBA 4, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)NCC(F)(F)F)C1
InChIKey: YLZUWAQFDDIFRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 356.35, ALogP 1.7, HBA 5, HBD 2, PSA 77.15, QED 0.87
Compound (SMILES): C=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc32)C1
InChIKey: IMDPDJAWHWVZIV-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in phosphorylated ERK level incubation for 2 to 4 hrs by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 581.02, ALogP 4.15, HBA 8, HBD 1, PSA 116.11, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1
InChIKey: LUAPFMXYSAOVDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 478.1 nM (pChEMBL 6.320000171661377)
Descriptors: MW 447.47, ALogP 3.53, HBA 6, HBD 2, PSA 120.61, QED 0.49
Compound (SMILES): c1ccc2c(c1)CCCN1Cc3cc(OCCCN4CCCCC4)ccc3N=C21
InChIKey: GVDQRHZTBDTQBI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 389.54, ALogP 4.78, HBA 4, HBD 0, PSA 28.07, QED 0.69
Compound (SMILES): COc1cccc(CC(=O)NC2CCCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)c1
InChIKey: FVCVSGMGPAHFBT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 627.76, ALogP 5.61, HBA 6, HBD 2, PSA 114.04, QED 0.24
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QOIMBUAYNDJPGJ-CPIJZORTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 427.46, ALogP 0.85, HBA 10, HBD 4, PSA 134.78, QED 0.45
Compound (SMILES): CN1CCCC1c1coc2ccccc12
InChIKey: SLDFYFBUCMPAFI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membrane incubated for 3 hrs by scinitillation counting analysis
Measurement: Ki = 81550 nM (pChEMBL 4.090000152587891)
Descriptors: MW 201.27, ALogP 3.2, HBA 2, HBD 0, PSA 16.38, QED 0.7
Compound (SMILES): N#Cc1ccc(NC(=O)[C@]23ON=C(c4cccnc4)[C@H]2[C@@H]2CC[C@H]3C2)cc1
InChIKey: KMLOCCONYLUVLW-HRWHDRTOSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 358.4, ALogP 3.11, HBA 5, HBD 1, PSA 87.37, QED 0.91
Compound (SMILES): CCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DEUIALJQMNBZOT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 311.39, ALogP 0.78, HBA 5, HBD 4, PSA 144.45, QED 0.3
Compound (SMILES): COc1cnc(-c2ccc(F)c([C@]3(C(F)F)CC[C@@](C)(C#N)C(N)=N3)c2)cn1
InChIKey: DHEPVCCSFBQOHU-OALUTQOASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.38, ALogP 3.43, HBA 6, HBD 1, PSA 97.18, QED 0.86
Compound (SMILES): CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCCC(C(=O)O)C3)n2)c1
InChIKey: UZIATSFXNVOVFE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 494.53, ALogP 3.6, HBA 8, HBD 3, PSA 143.56, QED 0.45
Compound (SMILES): CNC(=O)c1cc(Nc2cccc(F)c2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: AEAKSVDSAHEHPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.5, ALogP 4.36, HBA 5, HBD 3, PSA 92.35, QED 0.52
Compound (SMILES): Fc1ncc(Cl)c(-n2ccc3ncccc32)n1
InChIKey: BNRGJDDDUYMQMC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of N-terminal His-Smt-tagged MSK1 C-terminal kinase domain (414 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured after 70 mins in presence of 5 uM by ADP-Glo kinase assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 248.65, ALogP 2.61, HBA 4, HBD 0, PSA 43.6, QED 0.62
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(Cl)c2)ccn1
InChIKey: DPKIBVXNSRPEDN-INIZCTEOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 361.87, ALogP 4.11, HBA 4, HBD 2, PSA 77.24, QED 0.78
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: SNJSDLVPUPEHLL-WRAUWQERSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 2206.59
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc(F)ccc1F
InChIKey: RZXHOVMOLRFUCA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Cardiotoxicity against human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.8, ALogP 5.3, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): O[C@H](CN1[C@@H]2CC[C@H]1C/C(=C\c1ccc(F)cc1)C2)c1ccccc1
InChIKey: QAKIFANVEMXIBS-IRGFDVRSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane measured after 120 mins by microbeta counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 337.44, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1ccc(Cl)cc1N3
InChIKey: BJVIVLIXTGJACE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 387.82, ALogP 3.82, HBA 7, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)cn2)cc1
InChIKey: WNHJUQLRFUJEME-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 430.51, ALogP 2.87, HBA 6, HBD 0, PSA 75.63, QED 0.54
Compound (SMILES): C#Cc1nc(/C=C/CCCCCC(=O)NO)cs1
InChIKey: KAKCYHAHFMDCRW-SOFGYWHQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal his6-tagged human recombinant HDAC2 (1 to 488 residues)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 264.35, ALogP 2.59, HBA 4, HBD 2, PSA 62.22, QED 0.34
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cccc(OC)n1
InChIKey: XOCSKLGONWNPHT-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory Activity In Vitro Assay: KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.53, ALogP 2.62, HBA 8, HBD 1, PSA 100.27, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: GBADFIRMBLEICH-OQVGSLNPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as reduction in cAMP accumulation incubated for 2 hrs under dark condition by LANCE cAMP assay
Measurement: EC50 = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 3219.66
Compound (SMILES): O=C(O)C1C2CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C2c2cc(Cl)cc3c2N1CC1CC=CC31
InChIKey: WJEJCBPKPWKMSC-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 517.43, ALogP 6.07, HBA 5, HBD 1, PSA 83.68, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1F)B(O)O
InChIKey: KETRCXWCTHVDOB-OALUTQOASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 418.25
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(N4CCC(O)CC4)cn3)c21
InChIKey: CSKWMCUZWIEQHE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC assessed as inhibition of IL-12-stimulated phosphorylation of STAT4 measured by immunoblotting method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 437.45, ALogP 3.37, HBA 6, HBD 3, PSA 90.38, QED 0.58
Compound (SMILES): Nc1nc(N)nc(NCCCCN2CCN(c3ccccc3)CC2)n1
InChIKey: LKJCFVNDNPLBSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 2619 nM (pChEMBL 5.579999923706055)
Descriptors: MW 342.45, ALogP 1.05, HBA 8, HBD 3, PSA 109.22, QED 0.64
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CC[C@@](CF)(S(C)(=O)=O)C(N)=N1
InChIKey: WHKSXKNZPILRPT-PMACEKPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.47, ALogP 2.73, HBA 6, HBD 2, PSA 114.51, QED 0.72
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: NRKNVLOSELMEIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 388.4, ALogP 0.96, HBA 6, HBD 1, PSA 123.84, QED 0.6
Compound (SMILES): CN(CCCNC(=O)c1ccc2ccccc2c1)Cc1ccccc1
InChIKey: YJHCPONPWOJWKR-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 332.45, ALogP 4.09, HBA 2, HBD 1, PSA 32.34, QED 0.66