lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: CBAQRGUWFGLMKB-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human monocytes expressing CD14 assessed as inhibition of GM-CSF-stimulated STAT5a phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.9, ALogP 2.27, HBA 7, HBD 2, PSA 132.59, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: AGTYRXOJPORGGM-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by filtration assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 446.45, ALogP 1.75, HBA 7, HBD 2, PSA 132.59, QED 0.49
Compound (SMILES): COc1ccc2c(-c3cnc4[nH]cc(C(=O)N[C@H](C)C(=O)N5CC(C#N)C5)c4n3)nn(C)c2c1
InChIKey: MJJPFIFLAMTXHQ-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by filtration assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 458.48, ALogP 1.62, HBA 8, HBD 2, PSA 141.82, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)cc(F)c34)nc12)C(=O)N1CC(C#N)C1
InChIKey: IEMUTVIQLOVPKB-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by filtration assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 480.89, ALogP 2.4, HBA 7, HBD 2, PSA 132.59, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3ncn4cc(F)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: UHJVSLVHPVNWQN-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by filtration assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 432.42, ALogP 1.51, HBA 7, HBD 2, PSA 132.07, QED 0.5
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3ncn4cc(F)cc(F)c34)nc12)C(=O)N1CC(C#N)C1
InChIKey: XVOQZCVSDBIDJD-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by filtration assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.41, ALogP 1.65, HBA 7, HBD 2, PSA 132.07, QED 0.49
Compound (SMILES): CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O
InChIKey: APXWBCMMYGRMJI-SFHVURJKSA-N
Target: Acyl-CoA wax alcohol acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q58HT5
Assay: Inhibition of human recombinant AWAT1 expressed in insect cell membrane using palmitoleyl alcohol and [14C]stearoyl coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.41, ALogP 2.62, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N(C)C1=O
InChIKey: BWADCEZQHAZYFA-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 421.91, ALogP 3.02, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): CCC1(C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2C(=O)N1C
InChIKey: QBMRCDGDWIRKMZ-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.44, ALogP 2.96, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC(F)F)cc3)ccc2NC1=O
InChIKey: QBHUGPKPNMGAOH-IBGZPJMESA-N
Target: Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P26572
Assay: Inhibition of human recombinant MGAT1 expressed in insect cell membrane using 2-oleyl-sn-glycerol and [14C]-oleyl-coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 439.44, ALogP 2.94, HBA 5, HBD 3, PSA 113.6, QED 0.64
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2NC1=O
InChIKey: VCFIMVZQVDYSSN-UHFFFAOYSA-N
Target: Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P26572
Assay: Inhibition of human recombinant MGAT1 expressed in insect cell membrane using 2-oleyl-sn-glycerol and [14C]-oleyl-coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.43, ALogP 2.34, HBA 4, HBD 3, PSA 104.37, QED 0.76
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2NC1=O
InChIKey: NNLBWPQNPXPGSO-UHFFFAOYSA-N
Target: Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P26572
Assay: Inhibition of human recombinant MGAT1 expressed in insect cell membrane using 2-oleyl-sn-glycerol and [14C]-oleyl-coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.88, ALogP 2.99, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2NC1=O
InChIKey: NFKXWXGBYYQURZ-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 407.88, ALogP 2.99, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2NC1=O
InChIKey: MDMMWSVMDMOFFW-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.46, ALogP 2.35, HBA 5, HBD 3, PSA 113.6, QED 0.71
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@@H](C)C5CC5)c4n3)cc21
InChIKey: ZLMYXZMBDPHCEG-HXPMCKFVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by Topcount analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 419.49, ALogP 3.4, HBA 5, HBD 3, PSA 109, QED 0.57
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@H](C)C5CC5)c4n3)cc21
InChIKey: ZLMYXZMBDPHCEG-CWTRNNRKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by Topcount analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.49, ALogP 3.4, HBA 5, HBD 3, PSA 109, QED 0.57
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@@H](C(=O)N5CC(C#N)C5)C5CC5)c4n3)cc21
InChIKey: KGNIKVYPAXDZAZ-FYYLOGMGSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by Topcount analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 513.56, ALogP 2.36, HBA 7, HBD 3, PSA 153.1, QED 0.44
Compound (SMILES): Cc1[nH]c2ccc(Br)cc2c1C1=CCNCC1
InChIKey: CYOVOZKUTSWUJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat 5HT1A receptor
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 291.19, ALogP 3.62, HBA 1, HBD 2, PSA 27.82, QED 0.82
Compound (SMILES): Cc1[nH]c2ccc(F)cc2c1C1=CCNCC1
InChIKey: UQLMPELWUKMDTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat 5HT1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 230.29, ALogP 2.99, HBA 1, HBD 2, PSA 27.82, QED 0.77
Compound (SMILES): Cc1[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc2c1C1=CCNCC1
InChIKey: TVGSRQITRNMKJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat 5HT1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.36, ALogP 3.08, HBA 4, HBD 2, PSA 71.19, QED 0.65
Compound (SMILES): Cc1[nH]c2ccc([N+](=O)[O-])cc2c1C1=CCNCC1
InChIKey: BHGFZMQEWPXOSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat 5HT1A receptor
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 257.29, ALogP 2.76, HBA 3, HBD 2, PSA 70.96, QED 0.64
Compound (SMILES): Cc1[nH]c2ccc(-c3ccsc3)cc2c1C1=CCNCC1
InChIKey: UOCWMSJTFCACEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat 5HT1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 294.42, ALogP 4.58, HBA 2, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): Cc1[nH]c2ccc(-c3ccccc3)cc2c1C1=CCNCC1
InChIKey: CWYJMCYDDSRPBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat 5HT1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 288.39, ALogP 4.52, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): O=C(O)c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1F
InChIKey: ONNNBBBPFLLYHY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b isolate BK NS5B Cdelta21 RNA dependent RNA polymerase M414T mutant using [3H]UTP as substrate incubated for 25 mins prior to substrate addition measured after 120 mins by scintillation proximity assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 466.28, ALogP 4.88, HBA 4, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Oc3ccccc3)ccc2C(=O)O)cc1
InChIKey: JLEWSFZFGVKGLO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b isolate BK NS5B Cdelta21 RNA dependent RNA polymerase M414T mutant using [3H]UTP as substrate incubated for 25 mins prior to substrate addition measured after 120 mins by scintillation proximity assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 383.43, ALogP 4.29, HBA 4, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2C(=O)O)cc1
InChIKey: KFQWZEYUSVKRBI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b isolate BK NS5B Cdelta21 RNA dependent RNA polymerase M423T mutant using [3H]UTP as substrate incubated for 25 mins prior to substrate addition measured after 120 mins by scintillation proximity assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 383.43, ALogP 4.29, HBA 4, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
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 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: CEYWYXBKNMNKBH-OAHLLOKOSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 519.4, ALogP 4.96, HBA 5, HBD 2, PSA 77.67, QED 0.45
Compound (SMILES): CCc1cnc2c(N3CC(NC)C3)nc(N)nc2c1
InChIKey: PREVTMRNRJIUDH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]histamine from human histamine H1 receptor expressed in HEK cells
Measurement: Ki = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 258.33, ALogP 0.58, HBA 6, HBD 2, PSA 79.96, QED 0.84
Compound (SMILES): CCc1cnc2c(N3CC[C@@H](NC)C3)nc(N)nc2c1
InChIKey: QEDDBMMRWNQKSG-SNVBAGLBSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]histamine from human histamine H1 receptor expressed in HEK cells
Measurement: Ki = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.36, ALogP 0.97, HBA 6, HBD 2, PSA 79.96, QED 0.87
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C4CCCC4)cnc23)C1
InChIKey: HTLDHQKBLGJBRF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]histamine from human histamine H1 receptor expressed in HEK cells
Measurement: Ki = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 298.39, ALogP 1.67, HBA 6, HBD 2, PSA 79.96, QED 0.9
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C4CC4)cnc23)C1
InChIKey: KICLSPYVVBSUFF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 270.34, ALogP 0.89, HBA 6, HBD 2, PSA 79.96, QED 0.86
Compound (SMILES): O=C(N1CCCCC1)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: ZYOCQEBIBXNOTL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 347.42, ALogP 3.38, HBA 5, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): CN(C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1)C1CCCCC1
InChIKey: LLRSVFMJVIEWCG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) expressed in African green monkey COS7 cell cytosolic fraction assessed as [3H]2-AG hydrolysis to [3H]arachidonic acid after 20 mins by beta counting analysis
Measurement: IC50 = 601.5 nM (pChEMBL 6.21999979019165)
Descriptors: MW 375.48, ALogP 4.16, HBA 5, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccc(Cc3nnn(C(=O)N(C)C)n3)cc2)cc1
InChIKey: RWRQQHHSBMYPDU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): O=C(N1CCCCC1)n1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: DUPKAESIJQIEMA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 347.42, ALogP 3.38, HBA 5, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): CN(C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1)C1CCCCC1
InChIKey: ZJBKQHZALRMFSQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 375.48, ALogP 4.16, HBA 5, HBD 0, PSA 63.91, QED 0.64
Compound (SMILES): CN(CCCCc1ccccc1)C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: SGPVVHIANGEMSB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 425.54, ALogP 4.85, HBA 5, HBD 0, PSA 63.91, QED 0.3
Compound (SMILES): CN(Cc1ccc2ccccc2c1)C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: MPIUVHOJVDFICI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 433.52, ALogP 5.18, HBA 5, HBD 0, PSA 63.91, QED 0.36
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2cccc(O)c2)cc1
InChIKey: ODQAKMDFSMGWEH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.75
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2cccc(C(N)=O)c2)cc1
InChIKey: SCPXNVQMWMXKRE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.38, ALogP 1.56, HBA 6, HBD 1, PSA 107, QED 0.72
Compound (SMILES): Cc1ccc(-c2ccc(Cc3nnnn3C(=O)N(C)C)cc2)cc1
InChIKey: ZFZQWFOEVKPGGE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C)CN1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1nc2ccccc2[nH]1
InChIKey: NWCLUPOGVWVFRT-OLILMLBXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 539.68, ALogP 3.92, HBA 5, HBD 4, PSA 110.35, QED 0.26
Compound (SMILES): Oc1noc2cc(Cl)c(Cl)cc12
InChIKey: IEAQWYJSDRWQBA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO at 498 nm spectral modification by spectrophotometric analysis in presence of FAD
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 204.01, ALogP 2.84, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc(CNCC23CC4CC(CC(C4)C2)C3)cc1)NO
InChIKey: NGLDDIIVHRYURD-AATRIKPKSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.47, ALogP 3.51, HBA 3, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: CBAQRGUWFGLMKB-LLVKDONJSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/1 in human T cells expressing CD3 assessed as inhibition of IL2-stimulated STAT5a phosphorylation
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 462.9, ALogP 2.27, HBA 7, HBD 2, PSA 132.59, QED 0.48
Compound (SMILES): CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O
InChIKey: APXWBCMMYGRMJI-SFHVURJKSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human recombinant DGAT2 using dioleoyl-sn-glycerol and [14C]oleoyl coenzyme A as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.41, ALogP 2.62, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N(C)C1=O
InChIKey: BWADCEZQHAZYFA-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.91, ALogP 3.02, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC(F)F)cc3)ccc2NC1=O
InChIKey: QBHUGPKPNMGAOH-IBGZPJMESA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 439.44, ALogP 2.94, HBA 5, HBD 3, PSA 113.6, QED 0.64
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2NC1=O
InChIKey: VCFIMVZQVDYSSN-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 373.43, ALogP 2.34, HBA 4, HBD 3, PSA 104.37, QED 0.76
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2NC1=O
InChIKey: NNLBWPQNPXPGSO-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.88, ALogP 2.99, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2NC1=O
InChIKey: MDMMWSVMDMOFFW-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 403.46, ALogP 2.35, HBA 5, HBD 3, PSA 113.6, QED 0.71
Compound (SMILES): Cc1[nH]c2ccc(Br)cc2c1C1=CCNCC1
InChIKey: CYOVOZKUTSWUJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 receptor expressed in BHK cells assessed as stimulation of cAMP production after 45 minutes
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 291.19, ALogP 3.62, HBA 1, HBD 2, PSA 27.82, QED 0.82
Compound (SMILES): Cc1[nH]c2ccc(F)cc2c1C1=CCNCC1
InChIKey: UQLMPELWUKMDTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 receptor expressed in BHK cells assessed as stimulation of cAMP production after 45 minutes
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 230.29, ALogP 2.99, HBA 1, HBD 2, PSA 27.82, QED 0.77
Compound (SMILES): Cc1[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc2c1C1=CCNCC1
InChIKey: TVGSRQITRNMKJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Partial agonist activity at human 5HT6 receptor expressed in BHK cells assessed as stimulation of cAMP production after 45 minutes
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 360.36, ALogP 3.08, HBA 4, HBD 2, PSA 71.19, QED 0.65
Compound (SMILES): Cc1[nH]c2ccc([N+](=O)[O-])cc2c1C1=CCNCC1
InChIKey: BHGFZMQEWPXOSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Partial agonist activity at human 5HT6 receptor expressed in BHK cells assessed as stimulation of cAMP production after 45 minutes
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 257.29, ALogP 2.76, HBA 3, HBD 2, PSA 70.96, QED 0.64
Compound (SMILES): Cc1[nH]c2ccc(-c3ccsc3)cc2c1C1=CCNCC1
InChIKey: UOCWMSJTFCACEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 294.42, ALogP 4.58, HBA 2, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): Cc1[nH]c2ccc(-c3ccccc3)cc2c1C1=CCNCC1
InChIKey: CWYJMCYDDSRPBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.39, ALogP 4.52, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): O=C(O)c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1F
InChIKey: ONNNBBBPFLLYHY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b isolate BK NS5B Cdelta21 RNA dependent RNA polymerase P495S mutant using [3H]UTP as substrate incubated for 25 mins prior to substrate addition measured after 120 mins by scintillation proximity assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 466.28, ALogP 4.88, HBA 4, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Oc3ccccc3)ccc2C(=O)O)cc1
InChIKey: JLEWSFZFGVKGLO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b isolate BK NS5B Cdelta21 RNA dependent RNA polymerase P495S mutant using [3H]UTP as substrate incubated for 25 mins prior to substrate addition measured after 120 mins by scintillation proximity assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 383.43, ALogP 4.29, HBA 4, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-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 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: CEYWYXBKNMNKBH-OAHLLOKOSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 519.4, ALogP 4.96, HBA 5, HBD 2, PSA 77.67, QED 0.45
Compound (SMILES): CCc1cnc2c(N3CC(NC)C3)nc(N)nc2c1
InChIKey: PREVTMRNRJIUDH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel
Measurement: Ki = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 258.33, ALogP 0.58, HBA 6, HBD 2, PSA 79.96, QED 0.84
Compound (SMILES): CCc1cnc2c(N3CC[C@@H](NC)C3)nc(N)nc2c1
InChIKey: QEDDBMMRWNQKSG-SNVBAGLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel
Measurement: Ki = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 272.36, ALogP 0.97, HBA 6, HBD 2, PSA 79.96, QED 0.87
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C4CCCC4)cnc23)C1
InChIKey: HTLDHQKBLGJBRF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 298.39, ALogP 1.67, HBA 6, HBD 2, PSA 79.96, QED 0.9
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C4CC4)cnc23)C1
InChIKey: KICLSPYVVBSUFF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 270.34, ALogP 0.89, HBA 6, HBD 2, PSA 79.96, QED 0.86
Compound (SMILES): CN(C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1)C1CCCCC1
InChIKey: LLRSVFMJVIEWCG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as [14C]AEA hydrolysis to [14C]Ethanolamine after 30 mins by scintillation counting analysis
Measurement: IC50 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 375.48, ALogP 4.16, HBA 5, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C)CN1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1nc2ccccc2[nH]1
InChIKey: NWCLUPOGVWVFRT-OLILMLBXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 539.68, ALogP 3.92, HBA 5, HBD 4, PSA 110.35, QED 0.26
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: CBAQRGUWFGLMKB-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by filtration assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 462.9, ALogP 2.27, HBA 7, HBD 2, PSA 132.59, QED 0.48
Compound (SMILES): CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O
InChIKey: APXWBCMMYGRMJI-SFHVURJKSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells using dioleoyl-sn-glycerol and [14C]oleoyl coenzyme A as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.41, ALogP 2.62, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC(F)F)cc3)ccc2NC1=O
InChIKey: QBHUGPKPNMGAOH-IBGZPJMESA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.44, ALogP 2.94, HBA 5, HBD 3, PSA 113.6, QED 0.64
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2NC1=O
InChIKey: VCFIMVZQVDYSSN-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.43, ALogP 2.34, HBA 4, HBD 3, PSA 104.37, QED 0.76
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2NC1=O
InChIKey: NNLBWPQNPXPGSO-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 407.88, ALogP 2.99, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): Cc1[nH]c2ccc(Br)cc2c1C1=CCNCC1
InChIKey: CYOVOZKUTSWUJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 291.19, ALogP 3.62, HBA 1, HBD 2, PSA 27.82, QED 0.82
Compound (SMILES): Cc1[nH]c2ccc(F)cc2c1C1=CCNCC1
InChIKey: UQLMPELWUKMDTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 230.29, ALogP 2.99, HBA 1, HBD 2, PSA 27.82, QED 0.77
Compound (SMILES): Cc1[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc2c1C1=CCNCC1
InChIKey: TVGSRQITRNMKJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.36, ALogP 3.08, HBA 4, HBD 2, PSA 71.19, QED 0.65
Compound (SMILES): Cc1[nH]c2ccc([N+](=O)[O-])cc2c1C1=CCNCC1
InChIKey: BHGFZMQEWPXOSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 257.29, ALogP 2.76, HBA 3, HBD 2, PSA 70.96, QED 0.64
Compound (SMILES): O=C(O)c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1F
InChIKey: ONNNBBBPFLLYHY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b isolate BK NS5B Cdelta21 RNA dependent RNA polymerase M423T mutant using [3H]UTP as substrate incubated for 25 mins prior to substrate addition measured after 120 mins by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.28, ALogP 4.88, HBA 4, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Oc3ccccc3)ccc2C(=O)O)cc1
InChIKey: JLEWSFZFGVKGLO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b isolate BK NS5B Cdelta21 RNA dependent RNA polymerase M423T mutant using [3H]UTP as substrate incubated for 25 mins prior to substrate addition measured after 120 mins by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 383.43, ALogP 4.29, HBA 4, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-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 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: CEYWYXBKNMNKBH-OAHLLOKOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 519.4, ALogP 4.96, HBA 5, HBD 2, PSA 77.67, QED 0.45
Compound (SMILES): CCc1cnc2c(N3CC(NC)C3)nc(N)nc2c1
InChIKey: PREVTMRNRJIUDH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK cells
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 258.33, ALogP 0.58, HBA 6, HBD 2, PSA 79.96, QED 0.84
Compound (SMILES): CCc1cnc2c(N3CC[C@@H](NC)C3)nc(N)nc2c1
InChIKey: QEDDBMMRWNQKSG-SNVBAGLBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK cells
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 272.36, ALogP 0.97, HBA 6, HBD 2, PSA 79.96, QED 0.87
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C4CCCC4)cnc23)C1
InChIKey: HTLDHQKBLGJBRF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK cells
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 298.39, ALogP 1.67, HBA 6, HBD 2, PSA 79.96, QED 0.9
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C4CC4)cnc23)C1
InChIKey: KICLSPYVVBSUFF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 270.34, ALogP 0.89, HBA 6, HBD 2, PSA 79.96, QED 0.86
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: CBAQRGUWFGLMKB-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by filtration assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 462.9, ALogP 2.27, HBA 7, HBD 2, PSA 132.59, QED 0.48
Compound (SMILES): CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O
InChIKey: APXWBCMMYGRMJI-SFHVURJKSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of human recombinant MGAT3 expressed in insect cell membrane using 2-oleyl-sn-glycerol and [14C]-oleyl-coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 409.41, ALogP 2.62, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
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 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: CEYWYXBKNMNKBH-OAHLLOKOSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 519.4, ALogP 4.96, HBA 5, HBD 2, PSA 77.67, QED 0.45
Compound (SMILES): CCc1cnc2c(N3CC(NC)C3)nc(N)nc2c1
InChIKey: PREVTMRNRJIUDH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 258.33, ALogP 0.58, HBA 6, HBD 2, PSA 79.96, QED 0.84
Compound (SMILES): CCc1cnc2c(N3CC[C@@H](NC)C3)nc(N)nc2c1
InChIKey: QEDDBMMRWNQKSG-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 272.36, ALogP 0.97, HBA 6, HBD 2, PSA 79.96, QED 0.87
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C4CCCC4)cnc23)C1
InChIKey: HTLDHQKBLGJBRF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 298.39, ALogP 1.67, HBA 6, HBD 2, PSA 79.96, QED 0.9
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: CBAQRGUWFGLMKB-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by filtration assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 462.9, ALogP 2.27, HBA 7, HBD 2, PSA 132.59, QED 0.48
Compound (SMILES): CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O
InChIKey: APXWBCMMYGRMJI-SFHVURJKSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 409.41, ALogP 2.62, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
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 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: CEYWYXBKNMNKBH-OAHLLOKOSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 519.4, ALogP 4.96, HBA 5, HBD 2, PSA 77.67, QED 0.45
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
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 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: CEYWYXBKNMNKBH-OAHLLOKOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin)
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 519.4, ALogP 4.96, HBA 5, HBD 2, PSA 77.67, QED 0.45
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
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 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44