lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cn2)cc1
InChIKey: WRBFPGYDKJBYBI-SJORKVTESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 412.95, ALogP 4.48, HBA 5, HBD 0, PSA 51.02, QED 0.62
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)(F)F)CC1
InChIKey: HIXYDBSLZYKHEU-IJLUTSLNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.4, ALogP 3.6, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](NCC(F)(F)F)C1
InChIKey: QEKANLQOSSFFGI-MXWKQRLJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.38, ALogP 3.21, HBA 5, HBD 3, PSA 78.76, QED 0.66
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](C#N)CC1
InChIKey: ANDWOIMHOOWCLK-IJLUTSLNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC/MS/MS analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.37, ALogP 3.22, HBA 5, HBD 2, PSA 90.52, QED 0.76
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
InChIKey: IKSRDHMMQOCRHN-JHJVBQTASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC/MS/MS analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 323.4, ALogP 3.61, HBA 5, HBD 2, PSA 90.52, QED 0.77
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1
InChIKey: LLRNGFSFYHDPKW-MGPQQGTHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC/MS/MS analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 337.43, ALogP 4, HBA 5, HBD 2, PSA 90.52, QED 0.75
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1
InChIKey: VSKQOMHTMYZRLK-ZJUUUORDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 2.32, HBA 5, HBD 2, PSA 75.96, QED 0.76
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1
InChIKey: ZBELDPMWYXDLNY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) incubated for 120 mins
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 432.28, ALogP 4.86, HBA 7, HBD 2, PSA 83.78, QED 0.36
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1
InChIKey: QSGKPYRFWJINEH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 404.28, ALogP 5.26, HBA 7, HBD 2, PSA 83.78, QED 0.36
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1
InChIKey: OTKQTETZDVGXBV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.4, ALogP 3.68, HBA 9, HBD 2, PSA 102.24, QED 0.41
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4)c3c2s1
InChIKey: WYEVMOFRKALLJA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.42, ALogP 3.96, HBA 8, HBD 2, PSA 93.01, QED 0.42
Compound (SMILES): Cc1cc(Oc2cnc(C)nc2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: UJMOODAIQZBRDA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.33, ALogP 3.07, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): CCc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
InChIKey: HCNDCTPUDCZMLX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 335.37, ALogP 3.18, HBA 6, HBD 1, PSA 89.89, QED 0.77
Compound (SMILES): Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: MBSANIMQXDBICP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 342.31, ALogP 3.5, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: RBAHIIPVJVMACF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.3, ALogP 2.76, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1
InChIKey: GMIZZEXBPRLVIV-SECBINFHSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.26, ALogP 1.94, HBA 7, HBD 2, PSA 86.06, QED 0.71
Compound (SMILES): Oc1ccccc1/C=C/c1ccccc1
InChIKey: AYPZAZPOYROADP-ZHACJKMWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of TRPA1 (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 196.25, ALogP 3.56, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): COc1cc(CCNS(N)(=O)=O)cc(OC)c1OC
InChIKey: XURRVLONLNFQSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase-5A preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.34, ALogP 0.05, HBA 5, HBD 2, PSA 99.88, QED 0.74
Compound (SMILES): COc1cccc(CCNS(N)(=O)=O)c1OC
InChIKey: IIQNQZNOESPILM-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase-5A preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 260.31, ALogP 0.04, HBA 4, HBD 2, PSA 90.65, QED 0.76
Compound (SMILES): COc1ccc(CCNS(N)(=O)=O)cc1OC
InChIKey: IJTGKNWTGSAYSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase-5A preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 260.31, ALogP 0.04, HBA 4, HBD 2, PSA 90.65, QED 0.76
Compound (SMILES): COc1ccc(CCNS(N)(=O)=O)cc1
InChIKey: QOIDUIPJOJGEDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase-5A preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 230.29, ALogP 0.03, HBA 3, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): COc1ccccc1CCNS(N)(=O)=O
InChIKey: WUOMZEJCDGOXQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase-5A preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 230.29, ALogP 0.03, HBA 3, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1
InChIKey: BEUQXVWXFDOSAQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 460.54, ALogP 3.17, HBA 9, HBD 1, PSA 118.67, QED 0.49
Compound (SMILES): CC(C)C1CCC(N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: KZQZXGOXGSLNTB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H] N/OFQ from human nociceptin receptor transfected in CHO cells
Measurement: Ki = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 340.51, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CC(C1CCCCC1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: IBVAETNABFDYAY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cells
Measurement: Ki = 3.44 nM (pChEMBL 8.460000038146973)
Descriptors: MW 326.48, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(c1ccccc1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: IBPZYWOEGMAJNC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cells
Measurement: Ki = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 320.44, ALogP 3.8, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CC[C@H]3CCCc4cccc2c43)CC1
InChIKey: SZKWDIATUVLAAW-PHSANKKPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H] N/OFQ from human nociceptin receptor transfected in CHO cells
Measurement: Ki = 11.43 nM (pChEMBL 7.940000057220459)
Descriptors: MW 386.54, ALogP 5, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CC1C(=O)N(C2CCN([C@H]3CC[C@@H](C(C)C)CC3)CC2)c2ccccc21
InChIKey: UDIDJCCXFVDPEB-YQQQUEKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cells
Measurement: Ki = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 354.54, ALogP 4.82, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC1C(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc21
InChIKey: YLJQVYWTNUVLEP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cells
Measurement: Ki = 10.49 nM (pChEMBL 7.980000019073486)
Descriptors: MW 340.51, ALogP 4.71, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CCC1C(=O)N(C2CCN([C@H]3CC[C@@H](C(C)C)CC3)CC2)c2ccccc21
InChIKey: AFKOBULTASCVMS-PMSBKCLSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cells
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 368.57, ALogP 5.21, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CCC1C(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc21
InChIKey: KGUVKPUXAPIJSW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 354.54, ALogP 5.1, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CC(C)C1CCC(N2CCC(N3C(=O)CCc4ccccc43)CC2)CC1
InChIKey: BEWDVGPOPIFWLH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cells
Measurement: Ki = 7.62 nM (pChEMBL 8.119999885559082)
Descriptors: MW 354.54, ALogP 4.65, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CC1CC(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc21
InChIKey: OOLFHBYKMZMHBX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cells
Measurement: Ki = 23.27 nM (pChEMBL 7.630000114440918)
Descriptors: MW 354.54, ALogP 5.1, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: ZXXWQHJJTYRVST-JURIQKAMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 833, ALogP 1.58, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(N)=O
InChIKey: OOOQPXIKDXSCRA-BVWCKYCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1130.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ONBTXPSIQFFZPI-FBYZWIEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1102.35
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)O
InChIKey: HKYFTGIURHUTRW-LGXZQHJQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1231.51
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)O
InChIKey: BDZOQFBBMRXVPH-PRJVLWKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1417.72
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)O
InChIKey: PLUMIBDAPFTPHI-DDDCEGLSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1725.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: XTEZWFLMGFMXTK-QBJQTMLLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1975.43
Compound (SMILES): N#Cc1cc(F)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1
InChIKey: NKALKXMQBFLGQI-CMPLNLGQSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3 phosphorylation by cell based ELISA
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 376.75, ALogP 3.29, HBA 4, HBD 2, PSA 94.88, QED 0.86
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl
InChIKey: IAFNAEGXTKTGHN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as inhibition of STAT4 phosphorylation by cell-based assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 350.2, ALogP 3.99, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): Cc1c(C)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2oc1=O
InChIKey: LPXDHIRCWKEQDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 464.54, ALogP 5.73, HBA 6, HBD 0, PSA 68.71, QED 0.26
Compound (SMILES): Cc1cc(=O)oc2c(Cl)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: QBXXUIOGPPBTJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in rat cerebral cortex after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 1700.7 nM (pChEMBL 5.769999980926514)
Descriptors: MW 484.96, ALogP 6.07, HBA 6, HBD 0, PSA 68.71, QED 0.23
Compound (SMILES): Cc1cc(=O)oc2c(C)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: QNUVGIFFQGUVAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.54, ALogP 5.73, HBA 6, HBD 0, PSA 68.71, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2)CC1
InChIKey: LGHHLNJMNKPPHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 422.53, ALogP 4.09, HBA 6, HBD 0, PSA 55.15, QED 0.4
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: NAIAJYNMEREGMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 450.51, ALogP 5.42, HBA 6, HBD 0, PSA 68.71, QED 0.28
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: GKSPYGYNVWVOQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 512.58, ALogP 6.78, HBA 6, HBD 0, PSA 68.71, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: QOAOLJDIUMCTMF-FTNIFCOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1206.93
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(N)=O
InChIKey: INQWRMKPKQZIOZ-HOZBKMJVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1231.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(N)=O
InChIKey: NJBAWVLSMORLFD-NEWXAXLISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1466.67
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl
InChIKey: NBIFFUUTIJLCTP-LJSWWFPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor in guinea pig ileum/longitudinal muscle with myenteric plexus assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 789.98, ALogP 2.86, HBA 8, HBD 6, PSA 186.2, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: WRWJIXPKEOGFRL-SVWSIEHRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 875.08, ALogP 2.61, HBA 9, HBD 7, PSA 215.3, QED 0.06
Compound (SMILES): CC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: QABZKUPOTSMQRW-CSYVQODNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 903.14, ALogP 3.39, HBA 9, HBD 7, PSA 215.3, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: FSWZYRBMNOBTEJ-HIUUOTSJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 889.11, ALogP 3, HBA 9, HBD 7, PSA 215.3, QED 0.06
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)ccc2c2[nH]c(-c3c(F)cccc3Cl)nc12
InChIKey: VTGCIWWYBFGGNJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.82, ALogP 5.53, HBA 2, HBD 2, PSA 61.54, QED 0.42
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: ZROLHBHDLIHEMS-HUUCEWRRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [35S]GTPgammaS from 5HT1A in Sprague-Dawley rat brainstem incubated for 60 mins by radioligand binding assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 286.42, ALogP 4.96, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1O
InChIKey: REOZWEGFPHTFEI-JKSUJKDBSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S1
Assay: Agonist activity at ionomycin-stimulated TRPV2 (unknown origin) channel desensitization in presence of lysophosphatidylcholine
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 286.42, ALogP 5.07, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): O=C1C=CC[C@H](C[C@@H](O)CCc2ccc(O)cc2O)O1
InChIKey: OVWYWXFYWKQHHN-WCQYABFASA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5a preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 278.3, ALogP 1.65, HBA 5, HBD 3, PSA 86.99, QED 0.71
Compound (SMILES): O=C1C=CC[C@H](C[C@@H](O)CCc2cc(Br)c(O)cc2Br)O1
InChIKey: WUSQLZFLWMEOCU-WDEREUQCSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5a preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 420.1, ALogP 3.47, HBA 4, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): O=C1C=CC[C@H](C[C@H](F)CCc2ccc(O)cc2)O1
InChIKey: BKRSPZUJZJIEKE-TZMCWYRMSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5b preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 264.3, ALogP 2.92, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: UIKTZFBTSQXZAS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta by FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 388.43, ALogP 5.1, HBA 6, HBD 0, PSA 75.6, QED 0.44
Compound (SMILES): c1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1
InChIKey: FQJGLFZIJDNUCH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 345.43, ALogP 5.09, HBA 5, HBD 0, PSA 51.81, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(-c2nnc(SCc3ccccc3)o2)ccn1
InChIKey: PFSOTOJNKFKFFB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 326.38, ALogP 3.38, HBA 6, HBD 1, PSA 80.91, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(-c2nnc(SCc3cccc(C#N)c3)o2)ccn1
InChIKey: XOXJFSRAOYMCPS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 351.39, ALogP 3.25, HBA 7, HBD 1, PSA 104.7, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(-c2nnc(SCc3ccc(-c4ccccc4C#N)cc3)o2)ccn1
InChIKey: WJCNROIVPXENEU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.49, ALogP 4.92, HBA 7, HBD 1, PSA 104.7, QED 0.44
Compound (SMILES): Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1
InChIKey: FRXDRZHYTZXJJS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 424.43, ALogP 5.7, HBA 6, HBD 0, PSA 57.38, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c(C#N)c1
InChIKey: PPIPFZAGLGRLCJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 443.48, ALogP 5.3, HBA 8, HBD 0, PSA 90.4, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1
InChIKey: GUASZRAHLZIIEE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.47, ALogP 5.43, HBA 7, HBD 0, PSA 66.61, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1
InChIKey: ILMCPEAFWSFNIE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433.45, ALogP 5.33, HBA 8, HBD 0, PSA 100.52, QED 0.23
Compound (SMILES): N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1
InChIKey: BAMRUHLBPZRRIX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.46, ALogP 5.3, HBA 7, HBD 0, PSA 81.17, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: RQQZTHUGRVIEQX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 433.45, ALogP 5.33, HBA 8, HBD 0, PSA 100.52, QED 0.23
Compound (SMILES): c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1
InChIKey: PMMSNAUVALVAPD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 402.48, ALogP 5.47, HBA 6, HBD 0, PSA 57.38, QED 0.41
Compound (SMILES): Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1
InChIKey: IUEJEHPLFBVXJH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 438.46, ALogP 5.75, HBA 6, HBD 0, PSA 57.38, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c(C#N)c1
InChIKey: SWZAXOLMRPWGRZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.51, ALogP 5.35, HBA 8, HBD 0, PSA 90.4, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1
InChIKey: ZYDQWWRARYHYHC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.5, ALogP 5.48, HBA 7, HBD 0, PSA 66.61, QED 0.37
Compound (SMILES): N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1
InChIKey: DCGUJHVTKLSRJF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 427.49, ALogP 5.34, HBA 7, HBD 0, PSA 81.17, QED 0.4
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1
InChIKey: CBQODTLCGVMLQR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.47, ALogP 5.38, HBA 8, HBD 0, PSA 100.52, QED 0.22
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: SOTUJQRAYBWHFK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.47, ALogP 5.38, HBA 8, HBD 0, PSA 100.52, QED 0.22
Compound (SMILES): N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1
InChIKey: QMPGEDNNYDQBID-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.49, ALogP 5.34, HBA 7, HBD 0, PSA 81.17, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1
InChIKey: OTKVWQZLCANFNT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta by FRET assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 375.45, ALogP 5.1, HBA 6, HBD 0, PSA 61.04, QED 0.44
Compound (SMILES): N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1
InChIKey: UNXKPCQXZUAGGJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 370.44, ALogP 4.96, HBA 6, HBD 0, PSA 75.6, QED 0.46
Compound (SMILES): N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)c1
InChIKey: FWRXPBSHAIFMGA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 370.44, ALogP 4.96, HBA 6, HBD 0, PSA 75.6, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: PSLRGVBAUBPLDY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha by FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.42, ALogP 5, HBA 7, HBD 0, PSA 94.95, QED 0.26
Compound (SMILES): CN[C@@H](CCS(C)(=O)=O)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccccc3C)CC1)C2(C)C
InChIKey: CZRITFDAPBAXMY-SMAWTLEESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of rat liver V1a receptor
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 568.81, ALogP 1.78, HBA 7, HBD 2, PSA 115.89, QED 0.44
Compound (SMILES): O=C(CN1CCN2CCC[C@@H]2C1)NC1CCCCC1
InChIKey: SVDDGLLNLDJPMR-CQSZACIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 265.4, ALogP 1.22, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C(CN1CCN2CCC[C@H]2C1)NC1CCCCC1
InChIKey: SVDDGLLNLDJPMR-AWEZNQCLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 265.4, ALogP 1.22, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CC(C)NC(=O)CN1CCNCC1
InChIKey: FFOHTSTWXWJGQR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 185.27, ALogP -0.58, HBA 3, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): CCC(=O)N1CCN(CC(=O)NC(CC)CC)CC1
InChIKey: FLZQJCYTWHTBQZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.39, ALogP 0.85, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CCC(=O)N1CCN(CC(=O)NC2CCCCC2)CC1
InChIKey: XEHUMSSPPJBPTC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.4, ALogP 0.99, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): O=C(CN1CCN(C2CCCC2)CC1)NC1CCCCC1
InChIKey: KNJJOWALGUDOAQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 293.46, ALogP 2, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CC(C)NC(=O)C(C)(C)N1CCN(C2CCCCC2)CC1
InChIKey: JUOBOZOPQHCZHN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 295.47, ALogP 2.24, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CC(C)(C(=O)NC1CCCCC1)N1CCN(C2CCCC2)CC1
InChIKey: QHHMXXCQXNRNIO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.51, ALogP 2.77, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N1CCCc2ccccc21
InChIKey: GPOINCDNNRDNCO-SFQUDFHCSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor assessed as inhibition of PGE2-induced Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 3.61, HBA 4, HBD 1, PSA 86.33, QED 0.55
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(OC)cc12
InChIKey: HGRHWEAUHXYNNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as increase in calcium mobilization by FLIPR assay
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 270.38, ALogP 3.39, HBA 2, HBD 1, PSA 28.26, QED 0.74
Compound (SMILES): O=C(CCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: ZBBMPYVJMJCAIO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 250 uM NAM
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 366.44, ALogP 3.49, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1
InChIKey: CFPQKOXDIQRGKQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 402.48, ALogP 1.96, HBA 5, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): O=C(NCc1cccc(F)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: UGERNPMSSMEKOE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 1 uM NAM
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 391.47, ALogP 3.32, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)OCc1cccnc1
InChIKey: MUFKBLNBTXLHIY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 1 uM NAM
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 368.41, ALogP 3.66, HBA 5, HBD 1, PSA 85.36, QED 0.74
Compound (SMILES): O=C(COc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: FVYHXZWAUONRPT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 1 uM NAM
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 368.41, ALogP 2.93, HBA 5, HBD 1, PSA 85.36, QED 0.72
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)(F)F)CC1
InChIKey: HIXYDBSLZYKHEU-IJLUTSLNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.4, ALogP 3.6, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](NCC(F)(F)F)C1
InChIKey: QEKANLQOSSFFGI-MXWKQRLJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.38, ALogP 3.21, HBA 5, HBD 3, PSA 78.76, QED 0.66
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](C#N)CC1
InChIKey: ANDWOIMHOOWCLK-IJLUTSLNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 3.22, HBA 5, HBD 2, PSA 90.52, QED 0.76
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
InChIKey: IKSRDHMMQOCRHN-JHJVBQTASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.4, ALogP 3.61, HBA 5, HBD 2, PSA 90.52, QED 0.77
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1
InChIKey: LLRNGFSFYHDPKW-MGPQQGTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.43, ALogP 4, HBA 5, HBD 2, PSA 90.52, QED 0.75
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1
InChIKey: VSKQOMHTMYZRLK-ZJUUUORDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.33, ALogP 2.32, HBA 5, HBD 2, PSA 75.96, QED 0.76
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1
InChIKey: ZBELDPMWYXDLNY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.28, ALogP 4.86, HBA 7, HBD 2, PSA 83.78, QED 0.36
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1
InChIKey: QSGKPYRFWJINEH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3A (unknown origin)
Measurement: IC50 = 7.44 nM (pChEMBL 8.130000114440918)
Descriptors: MW 404.28, ALogP 5.26, HBA 7, HBD 2, PSA 83.78, QED 0.36
Compound (SMILES): Cc1cc(Oc2cnc(C)nc2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: UJMOODAIQZBRDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced response by calcium mobilization assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 339.33, ALogP 3.07, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): CCc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
InChIKey: HCNDCTPUDCZMLX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.37, ALogP 3.18, HBA 6, HBD 1, PSA 89.89, QED 0.77
Compound (SMILES): Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: MBSANIMQXDBICP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.31, ALogP 3.5, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: RBAHIIPVJVMACF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 325.3, ALogP 2.76, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1
InChIKey: GMIZZEXBPRLVIV-SECBINFHSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.26, ALogP 1.94, HBA 7, HBD 2, PSA 86.06, QED 0.71