lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCO)CC3)c2=O)cc1F
InChIKey: SAQMYGKYGQDHJG-HDJSIYSDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 0.654 nM (pChEMBL 9.180000305175781)
Descriptors: MW 429.45, ALogP 2.34, HBA 9, HBD 2, PSA 125.38, QED 0.59
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cnc3ccccc3c1)c(=O)n2[C@H]1CC[C@@H](OCO)CC1
InChIKey: SUGLTXJBYXYKFN-HDICACEKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 431.5, ALogP 3.35, HBA 8, HBD 2, PSA 116.15, QED 0.48
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cnn(C)c1)c(=O)n2[C@H]1CC[C@@H](OCO)CC1
InChIKey: HFFRBNFVPWVIBS-OKILXGFUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 384.44, ALogP 1.53, HBA 9, HBD 2, PSA 121.08, QED 0.65
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(C(=O)N[C@H](C)C(=O)N4CC(C#N)C4)c3n2)cc(OC)c1OC
InChIKey: MLABEZYXQDQKQV-GFCCVEGCSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 464.48, ALogP 1.75, HBA 8, HBD 2, PSA 142.46, QED 0.54
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2[C@H]1CC[C@@H](OCO)CC1
InChIKey: FWRJSVJUWJBVFB-BETUJISGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 370.41, ALogP 1.52, HBA 8, HBD 3, PSA 131.94, QED 0.59
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@@H](OCO)CC3)c2=O)cn1
InChIKey: PCBMOVJBHYZWMB-OKILXGFUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 412.45, ALogP 1.6, HBA 10, HBD 2, PSA 138.27, QED 0.6
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@@H](OCO)CC3)c2=O)cn1
InChIKey: XYDOOSSZZGUDEI-GASCZTMLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 411.46, ALogP 2.2, HBA 9, HBD 2, PSA 125.38, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCC(=O)O)CC3)c2=O)cn1
InChIKey: FYGAMXOBXPHZMN-SHTZXODSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 439.47, ALogP 2.34, HBA 9, HBD 2, PSA 142.45, QED 0.59
Compound (SMILES): CCn1cc(-c2cnc3[nH]cc(C(=O)N[C@H](C)C(=O)N4CC(C#N)C4)c3n2)cn1
InChIKey: VFFSAQXTKFQKMB-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 392.42, ALogP 0.94, HBA 7, HBD 2, PSA 132.59, QED 0.66
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3cn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: ZAWMNWJJILKGIJ-GFCCVEGCSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.91, ALogP 2.87, HBA 6, HBD 2, PSA 119.7, QED 0.48
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: Binding affinity to JAK2 (unknown origin) by ligand displacement assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
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)c4ccc(Cl)cc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: VBBBMVLVNAZHSI-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 = 3 nM (pChEMBL 8.520000457763672)
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)c4ccccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: VSHIAPVCBLJCQM-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 428.46, ALogP 1.61, HBA 7, HBD 2, PSA 132.59, QED 0.51
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: 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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 446.45, ALogP 1.75, HBA 7, HBD 2, PSA 132.59, QED 0.49
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(C#N)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: PVVVYOIGLMKRJI-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 453.47, ALogP 1.48, HBA 8, HBD 2, PSA 156.38, QED 0.47
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: 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 = 180 nM (pChEMBL 6.75)
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(C5CC5)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: RPGXZHSALRKUKG-CYBMUJFWSA-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 468.52, ALogP 2.49, HBA 7, HBD 2, PSA 132.59, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(C(C)(C)C)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: VJDMSRHUHZQUNZ-CQSZACIVSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 484.56, ALogP 2.91, HBA 7, HBD 2, PSA 132.59, 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: 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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 480.89, ALogP 2.4, HBA 7, HBD 2, PSA 132.59, QED 0.46
Compound (SMILES): CC[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: CKJIHNYDJSGBTB-MRXNPFEDSA-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 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 476.93, ALogP 2.66, HBA 7, HBD 2, PSA 132.59, QED 0.45
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@@H](C(=O)N4CC(C#N)C4)C4CC4)c3n2)c2ccc(Cl)cc21
InChIKey: FTIQSPABOXACSR-LJQANCHMSA-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 488.94, ALogP 2.66, HBA 7, HBD 2, PSA 132.59, QED 0.44
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@@H](C(=O)N4CC(C#N)C4)C(C)(C)C)c3n2)c2ccc(Cl)cc21
InChIKey: TZFRKKJNAGWGGT-NRFANRHFSA-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 504.98, ALogP 3.29, HBA 7, HBD 2, PSA 132.59, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-n3ncc4cc(Cl)ccc43)nc12)C(=O)N1CC(C#N)C1
InChIKey: CHHLXGOWLAGVTK-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 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 448.87, ALogP 2.05, HBA 7, HBD 2, PSA 132.59, QED 0.49
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: 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 = 300 nM (pChEMBL 6.519999980926514)
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: 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 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 450.41, ALogP 1.65, HBA 7, HBD 2, PSA 132.07, QED 0.49
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3cnc4cc(Cl)ccn34)nc12)C(=O)N1CC(C#N)C1
InChIKey: YVEQDFBWROHLBY-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 448.87, ALogP 2.03, HBA 7, HBD 2, PSA 132.07, QED 0.49
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1.Cl
InChIKey: BGHGHCBEKNPQLJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO expressed in CHO cells using [14C]-putrescine as substrate after 1 hr by scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.61, ALogP 3.19, HBA 6, HBD 4, PSA 138.03, QED 0.29
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(Oc2ccccc2)cc1
InChIKey: VAYJAEOCYWSGBB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 265.27, ALogP 2.91, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCc2ccccc2)cc1
InChIKey: PLJMQXCJAOTORD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 319.39, ALogP 1.7, HBA 3, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NCc2ccccc2)cc1
InChIKey: FKGXDNDHTBWNCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 321.36, ALogP 1.59, HBA 4, HBD 3, PSA 110.52, QED 0.78
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), Mus musculus
UniProt: Q921V5
Assay: Inhibition of MGAT2 in mouse intestinal microsomes using 2-oleyl-sn-glycerol and [14C]-oleyl-coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
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)N(C)c3ccccc3)ccc2NC1=O
InChIKey: NQSMOCNVMGUHFS-UHFFFAOYSA-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 387.46, ALogP 2.36, HBA 4, HBD 2, PSA 95.58, QED 0.84
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N(C)C1=O
InChIKey: BWADCEZQHAZYFA-UHFFFAOYSA-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 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: 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 423.44, ALogP 2.96, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): CCC1(CC)CNc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2C(=O)N1
InChIKey: XFTZZHZOJPWGLO-UHFFFAOYSA-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 409.46, ALogP 3.48, HBA 4, HBD 3, PSA 87.3, QED 0.71
Compound (SMILES): CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc2NC1=O
InChIKey: JNGAEUOTFLFHHQ-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 441.43, ALogP 3.36, HBA 4, HBD 3, PSA 104.37, QED 0.68
Compound (SMILES): CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC(F)F)cc3)ccc2NC1=O
InChIKey: QBHUGPKPNMGAOH-IBGZPJMESA-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 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: 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 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: 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 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: 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 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: 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 403.46, ALogP 2.35, HBA 5, HBD 3, PSA 113.6, QED 0.71
Compound (SMILES): CC(C)NC(=O)c1c[nH]c2ncc(Oc3ccccc3)nc12
InChIKey: GFOUEDIPVAYXKK-UHFFFAOYSA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 296.33, ALogP 2.89, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): Cc1cccc(Oc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)c1
InChIKey: WVDKRODNGYMRQH-UHFFFAOYSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 310.36, ALogP 3.2, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): CCc1cccc(Oc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)c1
InChIKey: IUHHPKRKDSGDFI-UHFFFAOYSA-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 324.38, ALogP 3.45, HBA 4, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): COc1cc(OC)cc(Oc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)c1
InChIKey: PCLPJEJPDRXJHK-UHFFFAOYSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.38, ALogP 2.91, HBA 6, HBD 2, PSA 98.36, QED 0.7
Compound (SMILES): CC(C)NC(=O)c1c[nH]c2ncc(Oc3cccc(C#N)c3)nc12
InChIKey: QMNGQDIXRNDIAT-UHFFFAOYSA-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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 321.34, ALogP 2.76, HBA 5, HBD 2, PSA 103.69, QED 0.77
Compound (SMILES): CC(C)NC(=O)c1c[nH]c2ncc(Oc3ccc(C#N)cc3)nc12
InChIKey: VCYTZLRIHWNOGN-UHFFFAOYSA-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 321.34, ALogP 2.76, HBA 5, HBD 2, PSA 103.69, QED 0.77
Compound (SMILES): Cc1ccccc1Oc1cnc2[nH]cc(C(=O)NC(C)C)c2n1
InChIKey: MHLIOMONSDMFOV-UHFFFAOYSA-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 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 310.36, ALogP 3.2, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): CC(NC(=O)c1c[nH]c2ncc(Oc3ccccc3)nc12)C1CC1
InChIKey: TUNBOTWJAARGCJ-UHFFFAOYSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 322.37, ALogP 3.28, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CC(C)NC(=O)c1c[nH]c2ncc(Oc3ccc4c(c3)CCC4)nc12
InChIKey: XGDWVOZTJDBLOF-UHFFFAOYSA-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 336.4, ALogP 3.38, HBA 4, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): CC(=O)N[C@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)NC(C)C)c4n3)cc21
InChIKey: WISJHPKKVVBBCE-KRWDZBQOSA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 393.45, ALogP 3.01, HBA 5, HBD 3, PSA 109, QED 0.62
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)NC(C)C)c4n3)cc21
InChIKey: WISJHPKKVVBBCE-QGZVFWFLSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.45, ALogP 3.01, HBA 5, HBD 3, PSA 109, QED 0.62
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: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/3 in human PBMC expressing CD3 assessed as inhibition of IL2-induced STAT5a phosphorylation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/3 in human PBMC expressing CD3 assessed as inhibition of IL2-induced STAT5a phosphorylation
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
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)C(=O)N5CC(C#N)C5)c4n3)cc21
InChIKey: CIOIMVILPNRXTM-ZUOKHONESA-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 487.52, ALogP 1.97, HBA 7, HBD 3, PSA 153.1, QED 0.48
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: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/3 in human PBMC expressing CD3 assessed as inhibition of IL2-induced STAT5a phosphorylation
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 513.56, ALogP 2.36, HBA 7, HBD 3, PSA 153.1, QED 0.44
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@@H](C(=O)N5CC(C#N)C5)C(C)(C)C)c4n3)cc21
InChIKey: WZRKPAUVPLLULB-QPPBQGQZSA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 529.6, ALogP 3, HBA 7, HBD 3, PSA 153.1, QED 0.44
Compound (SMILES): CCCCCc1ccc(/C=C/[C@H](O)[C@@H](CO)NC)cc1
InChIKey: JYEXUQKROPHSEF-SFDDJJRUSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant SphK2 expressed in Sf9 cells assessed as radiolabeled products using 10 uM sphingosine and 10 uM gamma[32P]ATP by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 277.41, ALogP 2.37, HBA 3, HBD 3, PSA 52.49, QED 0.61
Compound (SMILES): CC(C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: KZCQJHOZUQOHSD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 628.75, ALogP 7.4, HBA 7, HBD 2, PSA 115.62, QED 0.08
Compound (SMILES): Cc1[nH]c2ccc(Br)cc2c1C1=CCNCC1
InChIKey: CYOVOZKUTSWUJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5HT2C receptor
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5HT2C receptor
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5HT2C receptor
Measurement: IC50 = 990 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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5HT2C receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5HT2C 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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5HT2C 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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
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 = 22238 nM (pChEMBL 4.650000095367432)
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: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ERBB4 (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): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(NS(N)(=O)=O)c1
InChIKey: IWMDPOIAMPDYQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 560.32, ALogP 3.82, HBA 5, HBD 4, PSA 136.54, QED 0.33
Compound (SMILES): Nc1nc(N2CCNCC2)c2ccc(C3CCCC3)cc2n1
InChIKey: BTBKHELVQIKPDZ-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 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 297.41, ALogP 2.28, HBA 5, HBD 2, PSA 67.07, QED 0.89
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C4CCCC4)ccc23)C1
InChIKey: MJRWQKDJTQKTMJ-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 = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 297.41, ALogP 2.28, HBA 5, HBD 2, PSA 67.07, QED 0.91
Compound (SMILES): Nc1nc(N2CCNCC2)c2ccc(C3CC3)cc2n1
InChIKey: QJEBESRHAPCDHQ-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 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 269.35, ALogP 1.5, HBA 5, HBD 2, PSA 67.07, QED 0.86
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C4CC4)ccc23)C1
InChIKey: ZFCRJYPCIGHGNV-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 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 269.35, ALogP 1.5, HBA 5, HBD 2, PSA 67.07, QED 0.88
Compound (SMILES): CCc1ccc2c(N3CCNCC3)nc(N)nc2c1
InChIKey: OWUAPKLWWUSEPV-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 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 257.34, ALogP 1.18, HBA 5, HBD 2, PSA 67.07, QED 0.85
Compound (SMILES): CCc1ccc2c(N3CC(NC)C3)nc(N)nc2c1
InChIKey: QTVJIGDYLBRSJM-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 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 257.34, ALogP 1.18, HBA 5, HBD 2, PSA 67.07, QED 0.86
Compound (SMILES): CCc1ccc2c(N3CC[C@@H](NC)C3)nc(N)nc2c1
InChIKey: HUMDXPQUUMTPFD-LLVKDONJSA-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 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 271.37, ALogP 1.57, HBA 5, HBD 2, PSA 67.07, QED 0.89
Compound (SMILES): CCc1cnc2c(N3CCN(C)CC3)nc(N)nc2c1
InChIKey: LRLYLQHAQNEFGV-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 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 272.36, ALogP 0.92, HBA 6, HBD 1, PSA 71.17, QED 0.88
Compound (SMILES): CCc1cnc2c(N3CC(NC)C3)nc(N)nc2c1
InChIKey: PREVTMRNRJIUDH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Binding affinity to rat histamine H4 receptor
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
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), Rattus norvegicus
UniProt: Q91ZY1
Assay: Binding affinity to rat histamine H4 receptor
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 272.36, ALogP 0.97, HBA 6, HBD 2, PSA 79.96, QED 0.87
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C#N)cnc23)C1
InChIKey: FKEZNZQUWVVTHQ-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 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 255.28, ALogP -0.11, HBA 7, HBD 2, PSA 103.75, QED 0.77
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C4CCCC4)cnc23)C1
InChIKey: HTLDHQKBLGJBRF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Binding affinity to rat histamine H4 receptor
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
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), Rattus norvegicus
UniProt: Q91ZY1
Assay: Binding affinity to rat histamine H4 receptor
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 270.34, ALogP 0.89, HBA 6, HBD 2, PSA 79.96, QED 0.86
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C(C)C)cnc23)C1
InChIKey: FZFMJBHAXOKONN-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 272.36, ALogP 1.14, HBA 6, HBD 2, PSA 79.96, QED 0.87
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3cc(C4CC4)cnc23)C1
InChIKey: NPSDVAVEQMHDSG-LLVKDONJSA-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 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 284.37, ALogP 1.28, HBA 6, HBD 2, PSA 79.96, QED 0.88
Compound (SMILES): O=C(N1CCCCC1)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: ZYOCQEBIBXNOTL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
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: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 375.48, ALogP 4.16, HBA 5, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): CN(CCCCc1ccccc1)C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: JXXDFUDJQSZDRW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 425.54, ALogP 4.85, HBA 5, HBD 0, PSA 63.91, QED 0.38
Compound (SMILES): CN(Cc1ccc2ccccc2c1)C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: UNKQTJPPVOTIGY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 433.52, ALogP 5.18, HBA 5, HBD 0, PSA 63.91, QED 0.38
Compound (SMILES): CC(=O)c1cccc(-c2ccc(Cc3nnn(C(=O)N(C)C)n3)cc2)c1
InChIKey: HZICERKKINXMNY-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 = 807.4 nM (pChEMBL 6.090000152587891)
Descriptors: MW 349.39, ALogP 2.66, HBA 6, HBD 0, PSA 80.98, QED 0.68
Compound (SMILES): COC(=O)c1cccc(-c2ccc(Cc3nnn(C(=O)N(C)C)n3)cc2)c1
InChIKey: RKZPDOBFKFYYCH-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 = 498.5 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.39, ALogP 2.25, HBA 7, HBD 0, PSA 90.21, QED 0.66
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3cccc(CO)c3)cc2)n1
InChIKey: NIBVVJPNCVELTO-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 337.38, ALogP 1.95, HBA 6, HBD 1, PSA 84.14, QED 0.79
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3ccc(CO)cc3)cc2)n1
InChIKey: DTPVJZFHADMDNI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.38, ALogP 1.95, HBA 6, HBD 1, PSA 84.14, QED 0.79
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3ccccc3O)cc2)n1
InChIKey: OXWGKTYDTVPIJT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.8
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3cccc(O)c3)cc2)n1
InChIKey: ZPTHUPLXPPZCEV-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 = 10 nM (pChEMBL 8)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.8
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3ccc(O)cc3)cc2)n1
InChIKey: RSBXLZVWVQNZJR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.8
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3cccc(C(N)=O)c3)cc2)n1
InChIKey: TXOPGRNEWKXQBG-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 = 137.2 nM (pChEMBL 6.860000133514404)
Descriptors: MW 350.38, ALogP 1.56, HBA 6, HBD 1, PSA 107, QED 0.77
Compound (SMILES): Cc1ccccc1-c1ccc(Cc2nnn(C(=O)N(C)C)n2)cc1
InChIKey: SOIUJKBYHYZBPB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): Cc1cccc(-c2ccc(Cc3nnn(C(=O)N(C)C)n3)cc2)c1
InChIKey: UEEUUMWQIRGNHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 78900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccc(Cc3nnn(C(=O)N(C)C)n3)cc2)cc1
InChIKey: RWRQQHHSBMYPDU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
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: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
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: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
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: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
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: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 433.52, ALogP 5.18, HBA 5, HBD 0, PSA 63.91, QED 0.36