lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: NXVFABZXYFFUBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.45, ALogP 3.81, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): Oc1cccc(Nc2ccnc3cc(-c4cccc(CN5CCOCC5)c4)sc23)c1
InChIKey: ZCWXCBKGPJOAFQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition Assay: The inhibitory activity measurement against the kinases mentioned above was measured in the kinase inhibition reaction mixture containing 2 ul purified kinase protein (10-50 ng), 20 mM Tris-HCl, pH 8.0, 5 mM MgCl2, 0.5 mM dithiothreitol, 0.01 mM ATP, 4 ug of poly(D4Y)n peptide substrate (Promega), 0.2 uCi of 32P-ATP and the each compound shown in tablel. The mixture was incubated for 15 min at 30° C. and the reaction was then ended by adding a half volume of 30% phosphoric acid solution. Subsequently, the reaction mixture solution was spotted in avidin coated membrane (Promega). This membrane was washed using 50 mM phosphate, 0.1N NaCl buffer (pH 6.0) solution for 10 min 5 times and then the radioactivity of each spot was quantified by using a BAS image analyzer (Fuji).
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 417.53, ALogP 5.24, HBA 6, HBD 2, PSA 57.62, QED 0.46
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: DDLPXZXBWGJRGK-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6.811 nM (pChEMBL 8.170000076293945)
Descriptors: MW 546.6, ALogP 4.71, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): CCCC(CCC)C(=O)N[C@H](COc1ccc(/C=C/C(=O)NO)cc1OC)Cc1c[nH]c2ccccc12
InChIKey: XXQDYFIYFPZTLZ-JLQMKUNGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated with enzyme for 5 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 507.63, ALogP 5.02, HBA 5, HBD 4, PSA 112.68, QED 0.14
Compound (SMILES): CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1
InChIKey: KIHYPELVXPAIDH-HNSNBQBZSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 516.6, ALogP 6.77, HBA 4, HBD 1, PSA 62.13, QED 0.3
Compound (SMILES): CCCN1CCC(c2ccccc2OC)CC1
InChIKey: RELHZEKCQXCNLK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 233.35, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCCN1CCC(c2cccc(OC)c2)CC1
InChIKey: GLXQTIXWCYOZOQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 233.35, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: LSOIYQMAEOVIGQ-IZZDOVSWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3501.61 nM (pChEMBL 5.460000038146973)
Descriptors: MW 257.72, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccccc1O
InChIKey: CYJJBQPBDGQQFZ-ZHACJKMWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5201.56 nM (pChEMBL 5.28000020980835)
Descriptors: MW 239.27, ALogP 3.04, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1ccccc1
InChIKey: RMBQQMJNYKVGEL-VAWYXSNFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5182.87 nM (pChEMBL 5.289999961853027)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIKey: WEMJCDDYUBVWRB-KPKJPENVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5301.68 nM (pChEMBL 5.28000020980835)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1ccccc1NC(=O)/C=C/c1ccccc1
InChIKey: VHCQQXKZAMLIPM-VAWYXSNFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 12290 nM (pChEMBL 4.909999847412109)
Descriptors: MW 237.3, ALogP 3.65, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIKey: BZTAHBIRTCNRAW-FMIVXFBMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4670.92 nM (pChEMBL 5.329999923706055)
Descriptors: MW 237.3, ALogP 3.65, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(F)cc1
InChIKey: FSGUMUYMSDYGOB-IZZDOVSWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4261.69 nM (pChEMBL 5.369999885559082)
Descriptors: MW 241.26, ALogP 3.48, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
InChIKey: QSYLKMKIVWJAAK-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human C-terminal DNMT3A after 1 hr by fluorescence assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 461.53, ALogP 5.65, HBA 7, HBD 4, PSA 117.85, QED 0.26
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12.Cl
InChIKey: KQWGFMBXFYEBOK-JSSVAETHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 626.81, ALogP 4.48, HBA 5, HBD 3, PSA 116.91, QED 0.37
Compound (SMILES): Cc1ccc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SIRBZAXVIYKVEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.41, ALogP 1.99, HBA 5, HBD 2, PSA 98.21, QED 0.76
Compound (SMILES): c1ccc(N2CCN(Cc3cnn(-c4cc5ccc4CCc4ccc(cc4)CC5)c3)CC2)cc1
InChIKey: VMUIVGHGONOVFW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 448.61, ALogP 5.08, HBA 4, HBD 0, PSA 24.3, QED 0.44
Compound (SMILES): c1ccc(-n2cc(CN3CCN(c4cc5ccc4CCc4ccc(cc4)CC5)CC3)cn2)cc1
InChIKey: VVPCRKVUSARVSE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 448.61, ALogP 5.08, HBA 4, HBD 0, PSA 24.3, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc1
InChIKey: ZRCVCVJPVIGDRB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.89, ALogP 4.34, HBA 5, HBD 2, PSA 97.97, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nnc(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIKey: XVWHALYHZNAWMA-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 455.52, ALogP 2.34, HBA 7, HBD 3, PSA 158.13, QED 0.42
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(N)(=O)=O
InChIKey: VXNXKGJSGMZXLZ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 469.55, ALogP 2.64, HBA 7, HBD 3, PSA 158.13, QED 0.41
Compound (SMILES): Cc1cc(C2CC2)cc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: ACAMYMCETUSQBH-KZCZEQIWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2B receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.32, ALogP 1.67, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Cc1cc(C(C)C)cc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: USXGHUIYZXBPPR-KZCZEQIWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 244.34, ALogP 1.92, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CCc1cc2c(c(C(F)(F)F)c1)C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: LJYMJLUSCQDYLK-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 284.28, ALogP 2.07, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O
InChIKey: UJSSSFNGQWZNEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha (unknown origin) by competitive TR-FRET assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.4, ALogP 4.34, HBA 3, HBD 2, PSA 66.76, QED 0.55
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(\C)CCC=C(C)C
InChIKey: DKNIJLWIVUCTHW-CPNJWEJPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha (unknown origin) by competitive TR-FRET assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 408.54, ALogP 6.12, HBA 3, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: HKNGYNANSVUQRE-MDWZMJQESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 417.44, ALogP 1.91, HBA 7, HBD 2, PSA 140.74, QED 0.52
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C(\C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WFKLLUHEUUFMSI-MDWZMJQESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 417.44, ALogP 1.91, HBA 7, HBD 2, PSA 140.74, QED 0.52
Compound (SMILES): COc1cc(OC)c(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: DMEDOIYACSTDCK-XYOKQWHBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 417.44, ALogP 1.91, HBA 7, HBD 2, PSA 140.74, QED 0.52
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1382.76
Compound (SMILES): Cc1ccc(OCCn2ccc(=O)n(Cc3cc(C)cc(C)c3)c2=O)cc1
InChIKey: ZJUVQSFIBQMCKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant after 30 mins by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 364.45, ALogP 3.06, HBA 5, HBD 0, PSA 53.23, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)ccn(C/C=C/c3ccccc3)c2=O)c1
InChIKey: PYVANIUODVXXPY-RMKNXTFCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant after 30 mins by liquid scintillation counting
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 346.43, ALogP 3.39, HBA 4, HBD 0, PSA 44, QED 0.71
Compound (SMILES): O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1cc(Cl)cc(Cl)c1
InChIKey: MXPSXHLEQKWUIU-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant after 30 mins by liquid scintillation counting
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 387.27, ALogP 4.08, HBA 4, HBD 0, PSA 44, QED 0.66
Compound (SMILES): O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1cc(Br)cc(Br)c1
InChIKey: ZUAYTDOBDDXMEQ-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant after 30 mins by liquid scintillation counting
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 476.17, ALogP 4.3, HBA 4, HBD 0, PSA 44, QED 0.55
Compound (SMILES): Cc1cc(Br)cc(Cn2c(=O)ccn(C/C=C/c3ccccc3)c2=O)c1
InChIKey: BVJWVIGIGGQCSG-VMPITWQZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant after 30 mins by liquid scintillation counting
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 411.3, ALogP 3.84, HBA 4, HBD 0, PSA 44, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl.O
InChIKey: HLJIZAKUNCTCQX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1c(CCOCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: HUZGFAKPICJERB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 431.53, ALogP 3.94, HBA 5, HBD 1, PSA 68.53, QED 0.52
Compound (SMILES): Cc1c(CCOCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: FRGVUXUFLCQOPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of arachidonic acid-induced COX1 activity in mouse J774 cells assessed as decrease in PGE2 levels incubated for 15 mins prior to arachidonic acid-challenge measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.5, ALogP 3.76, HBA 7, HBD 0, PSA 100.67, QED 0.26
Compound (SMILES): Cc1c(CCOCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: QHWLRGSKZMWYAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 476.53, ALogP 4.15, HBA 7, HBD 0, PSA 100.67, QED 0.23
Compound (SMILES): Cc1c(CCOCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: LNSVFPNEGUVNHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of arachidonic acid-induced COX1 activity in mouse J774 cells assessed as decrease in PGE2 levels incubated for 15 mins prior to arachidonic acid-challenge measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.5, ALogP 3.55, HBA 5, HBD 1, PSA 68.53, QED 0.57
Compound (SMILES): COc1cc2c(cc1O)[C@H]1C[C@@](O)(c3ccc(OC(F)(F)F)cc3)CCN1CC2
InChIKey: WCWNXHJYVSNEHQ-YLJYHZDGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 409.4, ALogP 3.88, HBA 5, HBD 2, PSA 62.16, QED 0.81
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3ccccc3)nc12
InChIKey: WQHNUCLXRFMSFN-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant N-terminal hexahistidine-tagged Lp-PLA2 expressed in Escherichia coli using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr in absence of ZnCl2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 357.39, ALogP 2.56, HBA 5, HBD 3, PSA 108.39, QED 0.66
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: NXVFABZXYFFUBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 399.45, ALogP 3.81, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): Oc1cccc(Nc2ccnc3cc(-c4cccc(CN5CCOCC5)c4)sc23)c1
InChIKey: ZCWXCBKGPJOAFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition Assay: The inhibitory activity measurement against the kinases mentioned above was measured in the kinase inhibition reaction mixture containing 2 ul purified kinase protein (10-50 ng), 20 mM Tris-HCl, pH 8.0, 5 mM MgCl2, 0.5 mM dithiothreitol, 0.01 mM ATP, 4 ug of poly(D4Y)n peptide substrate (Promega), 0.2 uCi of 32P-ATP and the each compound shown in tablel. The mixture was incubated for 15 min at 30° C. and the reaction was then ended by adding a half volume of 30% phosphoric acid solution. Subsequently, the reaction mixture solution was spotted in avidin coated membrane (Promega). This membrane was washed using 50 mM phosphate, 0.1N NaCl buffer (pH 6.0) solution for 10 min 5 times and then the radioactivity of each spot was quantified by using a BAS image analyzer (Fuji).
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.53, ALogP 5.24, HBA 6, HBD 2, PSA 57.62, QED 0.46
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: DDLPXZXBWGJRGK-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to DDR2 (unknown origin) by active-site dependent competition binding assay
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 546.6, ALogP 4.71, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): CCCC(CCC)C(=O)N[C@H](COc1ccc(/C=C/C(=O)NO)cc1OC)Cc1c[nH]c2ccccc12
InChIKey: XXQDYFIYFPZTLZ-JLQMKUNGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 180.4 nM (pChEMBL 6.739999771118164)
Descriptors: MW 507.63, ALogP 5.02, HBA 5, HBD 4, PSA 112.68, QED 0.14
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
InChIKey: QSYLKMKIVWJAAK-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human His-DNMT1 using [methyl-3H]SAM as substrate after 2 hrs
Measurement: EC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 461.53, ALogP 5.65, HBA 7, HBD 4, PSA 117.85, QED 0.26
Compound (SMILES): Cc1ccc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SIRBZAXVIYKVEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.41, ALogP 1.99, HBA 5, HBD 2, PSA 98.21, QED 0.76
Compound (SMILES): c1ccc(N2CCN(Cc3cnn(-c4cc5ccc4CCc4ccc(cc4)CC5)c3)CC2)cc1
InChIKey: VMUIVGHGONOVFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 448.61, ALogP 5.08, HBA 4, HBD 0, PSA 24.3, QED 0.44
Compound (SMILES): c1ccc(-n2cc(CN3CCN(c4cc5ccc4CCc4ccc(cc4)CC5)CC3)cn2)cc1
InChIKey: VVPCRKVUSARVSE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in bovine striatum
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 448.61, ALogP 5.08, HBA 4, HBD 0, PSA 24.3, QED 0.44
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(N)(=O)=O
InChIKey: VXNXKGJSGMZXLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 469.55, ALogP 2.64, HBA 7, HBD 3, PSA 158.13, QED 0.41
Compound (SMILES): Cc1cc(C2CC2)cc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: ACAMYMCETUSQBH-KZCZEQIWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 242.32, ALogP 1.67, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Cc1cc(C(C)C)cc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: USXGHUIYZXBPPR-KZCZEQIWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 244.34, ALogP 1.92, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CCc1cc2c(c(C(F)(F)F)c1)C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: LJYMJLUSCQDYLK-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 284.28, ALogP 2.07, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(\C)CCC=C(C)C
InChIKey: DKNIJLWIVUCTHW-CPNJWEJPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist at human PPARgamma LBD expressed in human HEK293 cells cotransfected with GAL4-Luc assessed as transcriptional activation by luciferase reporter gene assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.54, ALogP 6.12, HBA 3, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 0.555 nM (pChEMBL 9.260000228881836)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 0.402 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1382.76
Compound (SMILES): Cc1ccc(OCCn2ccc(=O)n(Cc3cc(C)cc(C)c3)c2=O)cc1
InChIKey: ZJUVQSFIBQMCKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 364.45, ALogP 3.06, HBA 5, HBD 0, PSA 53.23, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)ccn(C/C=C/c3ccccc3)c2=O)c1
InChIKey: PYVANIUODVXXPY-RMKNXTFCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant after 30 mins by liquid scintillation counting
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 346.43, ALogP 3.39, HBA 4, HBD 0, PSA 44, QED 0.71
Compound (SMILES): O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1cc(Cl)cc(Cl)c1
InChIKey: MXPSXHLEQKWUIU-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant after 30 mins by liquid scintillation counting
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 387.27, ALogP 4.08, HBA 4, HBD 0, PSA 44, QED 0.66
Compound (SMILES): O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1cc(Br)cc(Br)c1
InChIKey: ZUAYTDOBDDXMEQ-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant after 30 mins by liquid scintillation counting
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 476.17, ALogP 4.3, HBA 4, HBD 0, PSA 44, QED 0.55
Compound (SMILES): Cc1cc(Br)cc(Cn2c(=O)ccn(C/C=C/c3ccccc3)c2=O)c1
InChIKey: BVJWVIGIGGQCSG-VMPITWQZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant after 30 mins by liquid scintillation counting
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 411.3, ALogP 3.84, HBA 4, HBD 0, PSA 44, QED 0.64
Compound (SMILES): Cc1c(CCOCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: FRGVUXUFLCQOPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 462.5, ALogP 3.76, HBA 7, HBD 0, PSA 100.67, QED 0.26
Compound (SMILES): Cc1c(CCOCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: LNSVFPNEGUVNHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 417.5, ALogP 3.55, HBA 5, HBD 1, PSA 68.53, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3ccccc3)nc12
InChIKey: WQHNUCLXRFMSFN-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr in presence of 50 uM of ZnCl2
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 357.39, ALogP 2.56, HBA 5, HBD 3, PSA 108.39, QED 0.66
Compound (SMILES): Oc1cccc(Nc2ccnc3cc(-c4cccc(CN5CCOCC5)c4)sc23)c1
InChIKey: ZCWXCBKGPJOAFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition Assay: The inhibitory activity measurement against the kinases mentioned above was measured in the kinase inhibition reaction mixture containing 2 ul purified kinase protein (10-50 ng), 20 mM Tris-HCl, pH 8.0, 5 mM MgCl2, 0.5 mM dithiothreitol, 0.01 mM ATP, 4 ug of poly(D4Y)n peptide substrate (Promega), 0.2 uCi of 32P-ATP and the each compound shown in tablel. The mixture was incubated for 15 min at 30° C. and the reaction was then ended by adding a half volume of 30% phosphoric acid solution. Subsequently, the reaction mixture solution was spotted in avidin coated membrane (Promega). This membrane was washed using 50 mM phosphate, 0.1N NaCl buffer (pH 6.0) solution for 10 min 5 times and then the radioactivity of each spot was quantified by using a BAS image analyzer (Fuji).
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 417.53, ALogP 5.24, HBA 6, HBD 2, PSA 57.62, QED 0.46
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: DDLPXZXBWGJRGK-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 546.6, ALogP 4.71, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): CCCC(CCC)C(=O)N[C@H](COc1ccc(/C=C/C(=O)NO)cc1OC)Cc1c[nH]c2ccccc12
InChIKey: XXQDYFIYFPZTLZ-JLQMKUNGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 321.6 nM (pChEMBL 6.489999771118164)
Descriptors: MW 507.63, ALogP 5.02, HBA 5, HBD 4, PSA 112.68, QED 0.14
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
InChIKey: QSYLKMKIVWJAAK-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using AdoMet and poly dI-dC after 2 hrs by radioactive assay
Measurement: IC50 = 11220 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.53, ALogP 5.65, HBA 7, HBD 4, PSA 117.85, QED 0.26
Compound (SMILES): c1ccc(N2CCN(Cc3cnn(-c4cc5ccc4CCc4ccc(cc4)CC5)c3)CC2)cc1
InChIKey: VMUIVGHGONOVFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 448.61, ALogP 5.08, HBA 4, HBD 0, PSA 24.3, QED 0.44
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(N)(=O)=O
InChIKey: VXNXKGJSGMZXLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 469.55, ALogP 2.64, HBA 7, HBD 3, PSA 158.13, QED 0.41
Compound (SMILES): Cc1cc(C2CC2)cc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: ACAMYMCETUSQBH-KZCZEQIWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2C receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 242.32, ALogP 1.67, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Cc1cc(C(C)C)cc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: USXGHUIYZXBPPR-KZCZEQIWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2C receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 244.34, ALogP 1.92, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CCc1cc2c(c(C(F)(F)F)c1)C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: LJYMJLUSCQDYLK-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2C receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 284.28, ALogP 2.07, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)ccn(C/C=C/c3ccccc3)c2=O)c1
InChIKey: PYVANIUODVXXPY-RMKNXTFCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 346.43, ALogP 3.39, HBA 4, HBD 0, PSA 44, QED 0.71
Compound (SMILES): O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1cc(Cl)cc(Cl)c1
InChIKey: MXPSXHLEQKWUIU-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 387.27, ALogP 4.08, HBA 4, HBD 0, PSA 44, QED 0.66
Compound (SMILES): O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1cc(Br)cc(Br)c1
InChIKey: ZUAYTDOBDDXMEQ-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 476.17, ALogP 4.3, HBA 4, HBD 0, PSA 44, QED 0.55
Compound (SMILES): Cc1cc(Br)cc(Cn2c(=O)ccn(C/C=C/c3ccccc3)c2=O)c1
InChIKey: BVJWVIGIGGQCSG-VMPITWQZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of wild type HIV1 reverse transcriptase p66/p51 after 30 mins by liquid scintillation counting
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 411.3, ALogP 3.84, HBA 4, HBD 0, PSA 44, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3ccccc3)nc12
InChIKey: WQHNUCLXRFMSFN-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant N-terminal hexahistidine-tagged Lp-PLA2 expressed in Escherichia coli using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr in presence of 20 uM of ZnCl2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 357.39, ALogP 2.56, HBA 5, HBD 3, PSA 108.39, QED 0.66
Compound (SMILES): Oc1cccc(Nc2ccnc3cc(-c4cccc(CN5CCOCC5)c4)sc23)c1
InChIKey: ZCWXCBKGPJOAFQ-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition Assay: The inhibitory activity measurement against the kinases mentioned above was measured in the kinase inhibition reaction mixture containing 2 ul purified kinase protein (10-50 ng), 20 mM Tris-HCl, pH 8.0, 5 mM MgCl2, 0.5 mM dithiothreitol, 0.01 mM ATP, 4 ug of poly(D4Y)n peptide substrate (Promega), 0.2 uCi of 32P-ATP and the each compound shown in tablel. The mixture was incubated for 15 min at 30° C. and the reaction was then ended by adding a half volume of 30% phosphoric acid solution. Subsequently, the reaction mixture solution was spotted in avidin coated membrane (Promega). This membrane was washed using 50 mM phosphate, 0.1N NaCl buffer (pH 6.0) solution for 10 min 5 times and then the radioactivity of each spot was quantified by using a BAS image analyzer (Fuji).
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 417.53, ALogP 5.24, HBA 6, HBD 2, PSA 57.62, QED 0.46
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: DDLPXZXBWGJRGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) incubated for 1 hr in presence of Tyrosine-2 peptide substrate by FRET based Z'-Lyte assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 546.6, ALogP 4.71, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): CCCC(CCC)C(=O)N[C@H](COc1ccc(/C=C/C(=O)NO)cc1OC)Cc1c[nH]c2ccccc12
InChIKey: XXQDYFIYFPZTLZ-JLQMKUNGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 507.63, ALogP 5.02, HBA 5, HBD 4, PSA 112.68, QED 0.14
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
InChIKey: QSYLKMKIVWJAAK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP (734 to 1235) using histone as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by liquid scintillation counting analysis in presence of [methyl-3H]-AdoMet
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 461.53, ALogP 5.65, HBA 7, HBD 4, PSA 117.85, QED 0.26