lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(CCC(=O)O)c(C=O)c1O
InChIKey: DRLAZBVZFMPCLR-VHEBQXMUSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51576
Assay: Antagonist activity at mouse recombinant P2X1 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current incubated for 20 mins prior to ATP-induction by two-electrode voltage clamp assay
Measurement: IC50 = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 473.44, ALogP 1.83, HBA 10, HBD 4, PSA 220.95, QED 0.25
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 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 = 18 nM (pChEMBL 7.75)
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: 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 = 170 nM (pChEMBL 6.769999980926514)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 (unknown origin) by ligand displacement assay
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
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 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 = 28 nM (pChEMBL 7.550000190734863)
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 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 = 20 nM (pChEMBL 7.699999809265137)
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: 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 = 740 nM (pChEMBL 6.130000114440918)
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 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 = 38 nM (pChEMBL 7.420000076293945)
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: 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 = 880 nM (pChEMBL 6.059999942779541)
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 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 = 15 nM (pChEMBL 7.820000171661377)
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 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 = 13 nM (pChEMBL 7.889999866485596)
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: 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 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 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 = 4.2 nM (pChEMBL 8.380000114440918)
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 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 = 1.1 nM (pChEMBL 8.960000038146973)
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 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 = 1.3 nM (pChEMBL 8.890000343322754)
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 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 = 83 nM (pChEMBL 7.079999923706055)
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: 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 = 4230 nM (pChEMBL 5.369999885559082)
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 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 = 10800 nM (pChEMBL 4.96999979019165)
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 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 = 57 nM (pChEMBL 7.239999771118164)
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), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat DAO 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): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1
InChIKey: KGHOAUPVYIZJSU-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.61, ALogP 3.19, HBA 6, HBD 4, PSA 138.03, QED 0.29
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2cccc(S(C)(=O)=O)c2)s1
InChIKey: XOLIYIHOJKFTOB-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 471.61, ALogP 3.19, HBA 6, HBD 4, PSA 138.03, QED 0.29
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2ccccc2)s1.Cl
InChIKey: JQKRSKBTGHOZHI-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 393.52, ALogP 3.78, HBA 4, HBD 4, PSA 103.89, QED 0.36
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(CCc2ccc(S(C)(=O)=O)cc2)s1.Cl
InChIKey: XWQBKPKNBLQEEP-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 485.64, ALogP 3.38, HBA 6, HBD 4, PSA 138.03, QED 0.27
Compound (SMILES): COC(=O)c1ccc(Cc2sc(NC(C)=O)nc2CCc2ccc(NC(=N)N)cc2)cc1.Cl
InChIKey: HMSKDVCROBBOSX-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 451.55, ALogP 3.57, HBA 6, HBD 4, PSA 130.19, QED 0.24
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2ccc(S(N)(=O)=O)cc2)s1.Cl
InChIKey: SWROQLKQUYQHOP-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 472.6, ALogP 2.43, HBA 6, HBD 5, PSA 164.05, QED 0.25
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2ccc(S(=O)(=O)N(C)C)cc2)s1.Cl
InChIKey: YUPZGEYJHYOBRQ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 500.65, ALogP 3.03, HBA 6, HBD 4, PSA 141.27, QED 0.26
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)n1
InChIKey: WWKRAFMFFKHIMZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 373.41, ALogP 3.04, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(S(C)(=O)=O)cc2)n(CCc2ccc(NC(=N)N)cc2)n1.Cl
InChIKey: OLOPNOSYGBFPHE-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 440.53, ALogP 2.46, HBA 6, HBD 4, PSA 142.96, QED 0.33
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1.Cl
InChIKey: DBGXSSXXQZXHGL-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 457.58, ALogP 3.26, HBA 6, HBD 4, PSA 138.03, QED 0.32
Compound (SMILES): CSc1ccc(Cc2sc(NC(C)=O)nc2CCc2ccc(NC(=N)N)cc2)cc1
InChIKey: QZWCQFQXWRKWTD-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.61, ALogP 4.5, HBA 5, HBD 4, PSA 103.89, QED 0.23
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(Cn3ccc4ccccc43)cc2)n1
InChIKey: SHPFKJYIYHDRMU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 346.39, ALogP 2.87, HBA 6, HBD 0, PSA 68.84, QED 0.57
Compound (SMILES): CC(=O)c1cc(C)n(-c2ccc(-c3nnn(C(=O)N(C)C)n3)cc2)c1C
InChIKey: YKHLUXFIHCXYOJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 352.4, ALogP 2.48, HBA 7, HBD 0, PSA 85.91, QED 0.68
Compound (SMILES): Cc1cc(C(=O)c2ccccc2)c(C)n1-c1ccc(-c2nnn(C(=O)N(C)C)n2)cc1
InChIKey: VIWVQVMMQFIHKV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 414.47, ALogP 3.51, HBA 7, HBD 0, PSA 85.91, QED 0.48
Compound (SMILES): Cc1cc(C(=O)C(C)(C)C)c(C)n1-c1ccc(-c2nnn(C(=O)N(C)C)n2)cc1
InChIKey: RANAMAYHODRNSY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 394.48, ALogP 3.51, HBA 7, HBD 0, PSA 85.91, QED 0.63
Compound (SMILES): CCCCCC(=O)c1cc(C)n(-c2ccc(-c3nnn(C(=O)N(C)C)n3)cc2)c1C
InChIKey: CEYJLVMWOIGWQC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 408.51, ALogP 4.04, HBA 7, HBD 0, PSA 85.91, QED 0.43
Compound (SMILES): Cc1cc(C(=O)c2ccc(-c3ccccc3)cc2)c(C)n1-c1ccc(-c2nnn(C(=O)N(C)C)n2)cc1
InChIKey: LAMRWNPESOFMFE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 490.57, ALogP 5.18, HBA 7, HBD 0, PSA 85.91, QED 0.32
Compound (SMILES): CCN(CC)C(=O)n1nnc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: GMSFPHDTZALADB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 337.38, ALogP 3.44, HBA 6, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): O=C1C=CC(=O)N1Cc1ccc(Oc2ccccc2)cc1
InChIKey: HMKSWLPMZGRQRY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 2.9, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(Oc2ccccc2)cc1
InChIKey: VAYJAEOCYWSGBB-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 265.27, ALogP 2.91, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(Oc2ccccc2)cc1
InChIKey: DVTFOUNGCJJHLN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 323.36, ALogP 2.59, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(Oc3ccccc3)cc2)n1
InChIKey: AVDFZLFJWQWETE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 323.36, ALogP 2.59, HBA 6, HBD 0, PSA 73.14, QED 0.74
Compound (SMILES): CN(C)C(=O)n1nnnc1-c1ccc(Oc2ccccc2)cc1
InChIKey: VNYFDQCFJZXXIE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 309.33, ALogP 2.66, HBA 6, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: QVDHPSYKBHTKDV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 309.33, ALogP 2.66, HBA 6, HBD 0, PSA 73.14, QED 0.74
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: LWFJUMVZONNYEB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 327.32, ALogP 2.8, HBA 6, HBD 0, PSA 73.14, QED 0.74
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: DMGQNYGWEDSUQG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 343.77, ALogP 3.32, HBA 6, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): Cc1ccc(Oc2ccc(-c3nnn(C(=O)N(C)C)n3)cc2)cc1
InChIKey: GIHRXZIOYXHBBA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 323.36, ALogP 2.97, HBA 6, HBD 0, PSA 73.14, QED 0.74
Compound (SMILES): COc1ccc(Oc2ccc(-c3nnn(C(=O)N(C)C)n3)cc2)cc1
InChIKey: AUFQROVGLPCMPI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 339.36, ALogP 2.67, HBA 7, HBD 0, PSA 82.37, QED 0.73
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(Oc3cccc(F)c3)cc2)n1
InChIKey: KRVUBWXVRJGXSU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 327.32, ALogP 2.8, HBA 6, HBD 0, PSA 73.14, QED 0.74
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(Oc3cccc(Cl)c3)cc2)n1
InChIKey: OHJVBINBXORPHJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 343.77, ALogP 3.32, HBA 6, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): Cc1cccc(Oc2ccc(-c3nnn(C(=O)N(C)C)n3)cc2)c1
InChIKey: ZMEUVTPLLWLBNJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 323.36, ALogP 2.97, HBA 6, HBD 0, PSA 73.14, QED 0.74
Compound (SMILES): COc1cccc(Oc2ccc(-c3nnn(C(=O)N(C)C)n3)cc2)c1
InChIKey: LIBYSUXNVGMPCY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 339.36, ALogP 2.67, HBA 7, HBD 0, PSA 82.37, QED 0.73
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(Oc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: MINUVUIMPAMGNG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 378.22, ALogP 3.97, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(-n3cccc3)cc2)n1
InChIKey: SXKHTHYCJHEGLV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 282.31, ALogP 1.66, HBA 6, HBD 0, PSA 68.84, QED 0.72
Compound (SMILES): Cc1ccc(C)n1-c1ccc(-c2nnn(C(=O)N(C)C)n2)cc1
InChIKey: IOHQEWJUXVBZPO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 310.36, ALogP 2.28, HBA 6, HBD 0, PSA 68.84, QED 0.73
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(-n3cccn3)cc2)n1
InChIKey: QPSOLDQZJQPFTN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 283.3, ALogP 1.06, HBA 7, HBD 0, PSA 81.73, QED 0.7
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(-n3ccc4ccccc43)cc2)n1
InChIKey: BZGKYCIBQKTPBJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 332.37, ALogP 2.81, HBA 6, HBD 0, PSA 68.84, QED 0.57
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(Cn3cccc3)cc2)n1
InChIKey: GCXPELCTAJNMKD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 296.33, ALogP 1.72, HBA 6, HBD 0, PSA 68.84, QED 0.74
Compound (SMILES): Cc1ccc(C)n1Cc1ccc(-c2nnn(C(=O)N(C)C)n2)cc1
InChIKey: ZYSLHCQKVJHFIG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 324.39, ALogP 2.34, HBA 6, HBD 0, PSA 68.84, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCc2ccccc2)cc1
InChIKey: PLJMQXCJAOTORD-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
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 (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 321.36, ALogP 1.59, HBA 4, HBD 3, PSA 110.52, QED 0.78
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1
InChIKey: AAHQETWDRQOVIL-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 395.44, ALogP 3.48, HBA 4, HBD 3, PSA 110.52, QED 0.49
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)cc1
InChIKey: TWHGLWYFEVSFID-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 511.32, ALogP 4.97, HBA 4, HBD 3, PSA 110.52, QED 0.5
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 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 = 5.012 nM (pChEMBL 8.300000190734863)
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: 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 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: 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 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: 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 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: 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 409.46, 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) expressed in SF21 cells 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 = 250 nM (pChEMBL 6.599999904632568)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) expressed in SF21 cells 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 = 410 nM (pChEMBL 6.389999866485596)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) expressed in SF21 cells 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 = 1210 nM (pChEMBL 5.920000076293945)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) expressed in SF21 cells 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 = 1000 nM (pChEMBL 6)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) expressed in SF21 cells 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 = 1250 nM (pChEMBL 5.900000095367432)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) expressed in SF21 cells 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 = 900 nM (pChEMBL 6.050000190734863)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) expressed in SF21 cells 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 = 2320 nM (pChEMBL 5.630000114440918)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) expressed in SF21 cells 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 = 70 nM (pChEMBL 7.159999847412109)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) expressed in SF21 cells 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 = 580 nM (pChEMBL 6.239999771118164)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) expressed in SF21 cells 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 = 1710 nM (pChEMBL 5.769999980926514)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) expressed in SF21 cells 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 = 1010 nM (pChEMBL 6)
Descriptors: MW 393.45, ALogP 3.01, HBA 5, HBD 3, PSA 109, QED 0.62
Compound (SMILES): CCN(C)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4ccccc4C)ccc3=O)c2)CC1
InChIKey: SBBKNHSKWMTPTC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 502.62, ALogP 4.07, HBA 6, HBD 2, PSA 99.57, QED 0.51
Compound (SMILES): Cc1ccccc1Nc1ccc(=O)n(Cc2cccc(NC(=O)N3CCC(C(=O)N(C)C(C)C)CC3)c2)n1
InChIKey: PAIRUPCSIPKJNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 516.65, ALogP 4.45, HBA 6, HBD 2, PSA 99.57, QED 0.48
Compound (SMILES): CCN(C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4ccccc4C)ccc3=O)c2)CC1)C(C)C
InChIKey: TTWFRFONBLFDLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 530.67, ALogP 4.84, HBA 6, HBD 2, PSA 99.57, QED 0.43
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(-c4cccc5ccccc45)ccc3=O)c2)CC1
InChIKey: SAMJJGQZDCHXGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 537.66, ALogP 5.22, HBA 5, HBD 1, PSA 87.54, QED 0.35
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4ccccc4)ccc3=O)c2)CC1
InChIKey: PTSXEYJPEIDXEN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 502.62, ALogP 4.15, HBA 6, HBD 2, PSA 99.57, QED 0.48
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4ccccc4C)ccc3=O)c2)CC1
InChIKey: GGEPWAULQITNIU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 516.65, ALogP 4.46, HBA 6, HBD 2, PSA 99.57, QED 0.46
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(-c4ccccc4)ccc3=O)c2)CC1
InChIKey: NFPYJBBTAYEVLC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 487.6, ALogP 4.07, HBA 5, HBD 1, PSA 87.54, QED 0.54
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human PBMC expressing CD14 assessed as inhibition of GM-CSF-induced STAT5a phosphorylation
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human PBMC expressing CD14 assessed as inhibition of GM-CSF-induced STAT5a phosphorylation
Measurement: IC50 = 16220 nM (pChEMBL 4.789999961853027)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) expressed in SF21 cells 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 = 1350 nM (pChEMBL 5.869999885559082)
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human PBMC expressing CD14 assessed as inhibition of GM-CSF-induced STAT5a phosphorylation
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 513.56, ALogP 2.36, HBA 7, HBD 3, PSA 153.1, QED 0.44