lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccccc1)C(=O)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: UQMBLWHHTBIECZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cells using 7-amino-4-methylcoumarine amide as substrate preincubated for 1 hr by fluorimetry
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 456.37, ALogP 5.43, HBA 3, HBD 0, PSA 45.67, QED 0.46
Compound (SMILES): CN(CCc1ccccc1)C(=O)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: GMXDAJBCXLWFOS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cells using 7-amino-4-methylcoumarine amide as substrate preincubated for 1 hr by fluorimetry
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 470.4, ALogP 5.47, HBA 3, HBD 0, PSA 45.67, QED 0.43
Compound (SMILES): O=C(NCc1ccccc1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: IRSFFPSIZQQYCD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH using 7-amino-4-methylcoumarine amide as substrate preincubated for 1 hr by fluorimetry
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 442.35, ALogP 5.09, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): O=C(N(Cc1ccccc1)Cc1ccccc1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: BBDMTVCBZGIJIB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH using 7-amino-4-methylcoumarine amide as substrate preincubated for 1 hr by fluorimetry
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 532.47, ALogP 7, HBA 3, HBD 0, PSA 45.67, QED 0.23
Compound (SMILES): O=C(N1Cc2ccccc2C1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: NOCFJFOFYJSXQM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cells using 7-amino-4-methylcoumarine amide as substrate preincubated for 1 hr by fluorimetry
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 454.36, ALogP 5.31, HBA 3, HBD 0, PSA 45.67, QED 0.5
Compound (SMILES): O=C(N1CCc2ccccc2C1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: ZDMFHODHWJIWPD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cells using 7-amino-4-methylcoumarine amide as substrate preincubated for 1 hr by fluorimetry
Measurement: IC50 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 468.38, ALogP 5.36, HBA 3, HBD 0, PSA 45.67, QED 0.48
Compound (SMILES): CN(Cc1ccccc1)C(=O)N1CC(O[C@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: UQMBLWHHTBIECZ-JOCHJYFZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cells using 7-amino-4-methylcoumarine amide as substrate preincubated for 1 hr by fluorimetry
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 456.37, ALogP 5.43, HBA 3, HBD 0, PSA 45.67, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)C(=O)N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: UQMBLWHHTBIECZ-QFIPXVFZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cells using 7-amino-4-methylcoumarine amide as substrate preincubated for 1 hr by fluorimetry
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 456.37, ALogP 5.43, HBA 3, HBD 0, PSA 45.67, QED 0.46
Compound (SMILES): CC(C)=CCc1cc(=O)cc2n(C)c3cccc(C(=O)O)c3nc1-2
InChIKey: CIWWONHFDUMHHK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE pre-incubated for 10 mins before acetylthiocholine iodide substrate addition
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.36, ALogP 3.25, HBA 4, HBD 1, PSA 72.19, QED 0.59
Compound (SMILES): CCc1ccc(B(O)O)cc1
InChIKey: RZCPLOMUUCFPQA-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 149.99
Compound (SMILES): CCCc1ccc(B(O)O)cc1
InChIKey: WLCGYIWOKVWFLB-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 164.01
Compound (SMILES): CCCCCc1ccc(B(O)O)cc1
InChIKey: UZRMPSOGFATLJE-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 192.07
Compound (SMILES): CCCCCCCc1ccc(B(O)O)cc1
InChIKey: RFBUNLZEBLXJKX-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 220.12
Compound (SMILES): CCCCCCCCCCCc1ccc(B(O)O)cc1
InChIKey: CGMZNRHLKZJXFR-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.23
Compound (SMILES): CCCCCc1cccc(B(O)O)c1
InChIKey: IKZXAADJSGXDTL-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 192.07
Compound (SMILES): CCCCCCCCCc1cccc(B(O)O)c1
InChIKey: YJJWBOZHKFUSLO-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 248.17
Compound (SMILES): CCCCCCCCCc1ccccc1B(O)O
InChIKey: KGZQCZWTIFBRHM-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 248.17
Compound (SMILES): CCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: WQUCCSKISHNGKO-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 246.16
Compound (SMILES): CCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: YYAOSGNPSXDVEF-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 274.21
Compound (SMILES): CCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: UBPUCMMVBXVCCT-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 302.27
Compound (SMILES): CCCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: CGTVDWIISBXJEB-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.32
Compound (SMILES): CCCCCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: FCFRRIGVRPSQAC-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.38
Compound (SMILES): CCCCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIKey: ANOKHFHSDKTWHA-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 274.21
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccccc3)cc2)OC1(C)C
InChIKey: REDKQKNJWVIPIO-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.18
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccc(F)cc3)cc2)OC1(C)C
InChIKey: POVBPKOMIATIEH-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.17
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccco3)cc2)OC1(C)C
InChIKey: PUCSCLCOEROOCP-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 270.14
Compound (SMILES): CC1(C)OB(c2ccc(-c3cccs3)cc2)OC1(C)C
InChIKey: NPXXIOJSOCXPHL-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 286.2
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccoc3)cc2)OC1(C)C
InChIKey: JKWSIPOLMPWROK-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 270.14
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccsc3)cc2)OC1(C)C
InChIKey: XKGSZASBTMAIMT-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 286.2
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccc4ccccc4c3)cc2)OC1(C)C
InChIKey: ZSLFLUWKJNMNEH-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.24
Compound (SMILES): CC1(C)OB(c2ccc(-c3cccc(CCC(=O)O)c3)cc2)OC1(C)C
InChIKey: MQBCCAKIBGPPEA-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 352.24
Compound (SMILES): O=C(Nc1ccc(N(CCO)CCO)cc1)c1cnc2cc(Cl)cc(Cl)c2c1O
InChIKey: SKZQIZSEIJUFOR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using Eu-CEVNLDAEFK-Qsy7 as substrate by HTRF assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 436.3, ALogP 3.29, HBA 6, HBD 4, PSA 105.92, QED 0.45
Compound (SMILES): CSc1ccc2c(O)c(C(=O)Nc3ccc(N(CCO)CCO)cc3)cnc2c1
InChIKey: FAGICHDRIRRBSD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using Eu-CEVNLDAEFK-Qsy7 as substrate by HTRF assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 413.5, ALogP 2.71, HBA 7, HBD 4, PSA 105.92, QED 0.42
Compound (SMILES): CSc1cccc2c(O)c(C(=O)Nc3ccc(N(CCO)CCO)cc3)cnc12
InChIKey: XQWYCFHKCSPZER-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using Eu-CEVNLDAEFK-Qsy7 as substrate by HTRF assay
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 413.5, ALogP 2.71, HBA 7, HBD 4, PSA 105.92, QED 0.42
Compound (SMILES): Fc1ccc(-c2nnc3ccc(N4CCOCC4)nn23)cc1
InChIKey: JMKMFRRNCZISOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 299.31, ALogP 1.77, HBA 6, HBD 0, PSA 55.55, QED 0.72
Compound (SMILES): FC(F)(F)Oc1cccc(-c2cnc3ccc(NC4CCOCC4)nn23)c1
InChIKey: MNAWNZNIDLFICD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 378.35, ALogP 3.89, HBA 6, HBD 1, PSA 60.68, QED 0.75
Compound (SMILES): FC(F)(F)Oc1cccc(-c2cnc3ccc(NCCc4cccnc4)nn23)c1
InChIKey: BKFNTBKNZLBZEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 399.38, ALogP 4.34, HBA 6, HBD 1, PSA 64.34, QED 0.52
Compound (SMILES): CCCNc1ccc2ncc(-c3cccc(OC(F)(F)F)c3)n2n1
InChIKey: IDPCKTWXIMZSMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 336.32, ALogP 4.12, HBA 5, HBD 1, PSA 51.45, QED 0.76
Compound (SMILES): Oc1ccc(-c2cnc3ccc(NCc4ccc(F)cc4)nn23)cc1
InChIKey: IAFJBBRUTHQHRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 334.35, ALogP 3.85, HBA 5, HBD 2, PSA 62.45, QED 0.59
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): FC(F)(F)Oc1cccc(-c2cnc3ccc(NCC4CCNCC4)nn23)c1
InChIKey: AUOKUOLENNHANL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 391.4, ALogP 3.71, HBA 6, HBD 2, PSA 63.48, QED 0.69
Compound (SMILES): CCN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: ZXNAXEZHUKKKTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 419.45, ALogP 4.44, HBA 6, HBD 1, PSA 54.69, QED 0.64
Compound (SMILES): CC(C)N1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: IHKUXVVNMSATSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.48, ALogP 4.83, HBA 6, HBD 1, PSA 54.69, QED 0.6
Compound (SMILES): COc1ccc(C(N)=O)cc1COc1ccc(Cl)c(C)c1
InChIKey: XNBFGFLZZUGNGC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.76, ALogP 3.33, HBA 3, HBD 1, PSA 61.55, QED 0.92
Compound (SMILES): COc1ccc(C(N)=O)cc1COc1ccc(Cl)cc1
InChIKey: MYSIZMFOVUWXGC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.73, ALogP 3.03, HBA 3, HBD 1, PSA 61.55, QED 0.92
Compound (SMILES): COc1ccc(C(N)=O)cc1/C=C/c1ccc(Cl)cc1
InChIKey: VMCCZOBJKXHUQH-GORDUTHDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.75, ALogP 3.62, HBA 2, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3ccc(F)cc3)cc21
InChIKey: BKOMQTOAFLZQBE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 492.55, ALogP 3.87, HBA 6, HBD 3, PSA 112.11, QED 0.31
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3ccc(F)cc3)ccc21
InChIKey: HLYDCJKHIOYAQB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 492.55, ALogP 3.87, HBA 6, HBD 3, PSA 112.11, QED 0.31
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3ccc(F)cc3)C(=O)C(=O)O)cc21
InChIKey: KWNXTVNWYDGVFG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.53, ALogP 3.39, HBA 6, HBD 3, PSA 129.18, QED 0.25
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccc(F)cc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: YAPDHLTUASRZFG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 534.59, ALogP 3.87, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccc(F)cc3)C(=O)C(=O)O)ccc21
InChIKey: RYCYVWBHORYZIQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 506.53, ALogP 3.39, HBA 6, HBD 3, PSA 129.18, QED 0.25
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3cccc(F)c3)cc21
InChIKey: OZOYOUYRWGCHFM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 492.55, ALogP 3.87, HBA 6, HBD 3, PSA 112.11, QED 0.31
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3cccc(F)c3)ccc21
InChIKey: YXSIPEAYDUZZTL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 492.55, ALogP 3.87, HBA 6, HBD 3, PSA 112.11, QED 0.31
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3cccc(F)c3)C(=O)C(=O)O)cc21
InChIKey: HAMWFRTUTGKTBD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 506.53, ALogP 3.39, HBA 6, HBD 3, PSA 129.18, QED 0.25
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cccc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: SAVUGAHTVNEDQX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 534.59, ALogP 3.87, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3cccc(F)c3)C(=O)C(=O)O)ccc21
InChIKey: DQCJRHMCCRKYTG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 506.53, ALogP 3.39, HBA 6, HBD 3, PSA 129.18, QED 0.25
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3ccc(F)c(F)c3)cc21
InChIKey: USWVKEQZSLKHTA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3ccc(F)c(F)c3)ccc21
InChIKey: SZWPVMQKXNYKOT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3ccc(F)c(F)c3)C(=O)C(=O)O)cc21
InChIKey: PJEAVYVLAUECEQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccc(F)c(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: QLNHOCKNFPMCPS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccc(F)c(F)c3)C(=O)C(=O)O)ccc21
InChIKey: CEXWPOUPGDRFOT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc6ccccc6cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: ONUNEGDGDVVGMV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 512.57, ALogP 3.72, HBA 9, HBD 2, PSA 128.41, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc([N+](=O)[O-])ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: UGXUMUCIAPNGRV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 507.51, ALogP 2.47, HBA 11, HBD 2, PSA 171.55, QED 0.23
Compound (SMILES): Cn1ncc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)cc21
InChIKey: GVSOKVAZHFZVIQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.5, ALogP 3.17, HBA 7, HBD 0, PSA 82.25, QED 0.6
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4[nH]cnc4c3)CC1)O2
InChIKey: RTHUNWLXSUBJET-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver Acetyl-CoA carboxylase 1 using acetyl-CoA as substrate preincubated for 10 mins prior substrate addition measured after 20 mins by luminescence counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 407.47, ALogP 3.15, HBA 6, HBD 1, PSA 93.11, QED 0.67
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: VMGLDEBIBHDXQD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 462.51, ALogP 2.56, HBA 9, HBD 2, PSA 128.41, QED 0.36
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(F)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: ROBJWIQRQGBAFC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 480.5, ALogP 2.7, HBA 9, HBD 2, PSA 128.41, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: CFBQPTSLYXMALX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 496.96, ALogP 3.22, HBA 9, HBD 2, PSA 128.41, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(OC)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: BYJMNXISKBEGMP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 492.54, ALogP 2.57, HBA 10, HBD 2, PSA 137.64, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Br)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: DOKHKQAPSVBYBJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 541.41, ALogP 3.32, HBA 9, HBD 2, PSA 128.41, QED 0.31
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C(F)(F)F)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: VTNFCZODLYWAOK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 530.51, ALogP 3.58, HBA 9, HBD 2, PSA 128.41, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: XLZPLKDYAYMHNY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 476.54, ALogP 2.87, HBA 9, HBD 2, PSA 128.41, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C(=O)OCC)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: RGFBJSPEJIIMNV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 534.58, ALogP 2.74, HBA 11, HBD 2, PSA 154.71, QED 0.26
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C(=O)O)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: ZACICKPVHVNXJX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 4558 nM (pChEMBL 5.340000152587891)
Descriptors: MW 506.52, ALogP 2.26, HBA 10, HBD 3, PSA 165.71, QED 0.27
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(C)cccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: RHKYMFDJXMOSJT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 476.54, ALogP 2.87, HBA 9, HBD 2, PSA 128.41, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(Cl)cc(C(F)(F)F)cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: WKXKCXMIZAUYBL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 564.96, ALogP 4.23, HBA 9, HBD 2, PSA 128.41, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(C(F)(F)F)cc(C(F)(F)F)cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: RSOSRONOSYJDHN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 4462 nM (pChEMBL 5.349999904632568)
Descriptors: MW 598.51, ALogP 4.6, HBA 9, HBD 2, PSA 128.41, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)c(F)cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: RIEYPMKWQZWMSS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 514.95, ALogP 3.35, HBA 9, HBD 2, PSA 128.41, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C)c(C)cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: UHQMCVOXCIEAFP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 490.57, ALogP 3.18, HBA 9, HBD 2, PSA 128.41, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc(=O)c5ccccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: MKTURYJRZQGYAQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 490.52, ALogP 1.92, HBA 10, HBD 2, PSA 145.48, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ncncc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: QXSSAXJZEFGCLX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 464.49, ALogP 1.35, HBA 11, HBD 2, PSA 154.19, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4noc(-c5cccc(OC)c5)n4)nn3C)nc2n(CCC)c1=O
InChIKey: OQXWNCXKKYHQJW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 520.55, ALogP 2.74, HBA 12, HBD 1, PSA 147.88, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: BFWGUIMAVHGBDL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 449.47, ALogP 2.82, HBA 9, HBD 2, PSA 136.62, QED 0.37
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)ccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: GKBPCBTUPPBPDV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 483.92, ALogP 3.47, HBA 9, HBD 2, PSA 136.62, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Br)ccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: PZXWNFHYCQSQAL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 528.37, ALogP 3.58, HBA 9, HBD 2, PSA 136.62, QED 0.31
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C(F)(F)F)ccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: MNIHHYOLPVXGES-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 517.47, ALogP 3.84, HBA 9, HBD 2, PSA 136.62, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(OC)ccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: USFUXWNLUXTWDF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 479.5, ALogP 2.83, HBA 10, HBD 2, PSA 145.85, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)c(F)cc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: KZZQMKPCBPMZPV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 501.91, ALogP 3.61, HBA 9, HBD 2, PSA 136.62, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(Cl)cc(C(F)(F)F)cc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: QCNVCRXSWYLHNE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 551.91, ALogP 4.49, HBA 9, HBD 2, PSA 136.62, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(C(F)(F)F)cc(C(F)(F)F)cc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: CGEMHBASDGRUSC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 585.47, ALogP 4.85, HBA 9, HBD 2, PSA 136.62, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(=O)[nH]n3C)nc2n(CCC)c1=O
InChIKey: QBKBEKACNQYKGJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 332.36, ALogP 0.4, HBA 7, HBD 2, PSA 110.47, QED 0.7
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(=O)[nH]n3C)cc2n(CCC)c1=O
InChIKey: XTPGQKWWIMCPGM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.38, ALogP 1.01, HBA 6, HBD 2, PSA 97.58, QED 0.73
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccccc5[nH]4)nn3C)cc2n(CCC)c1=O
InChIKey: DSNWPXFUFSXEPQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 461.53, ALogP 3.17, HBA 8, HBD 2, PSA 115.52, QED 0.37
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(F)cc4)nn3C)cc2n(CCC)c1=O
InChIKey: NZLUWVFBFQTKLH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 482.52, ALogP 2.87, HBA 8, HBD 2, PSA 115.94, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)nn3C)cc2n(CCC)c1=O
InChIKey: LIDSLGCUDZIDST-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 508.54, ALogP 2.46, HBA 10, HBD 2, PSA 134.4, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RQGNHTKSTALCHU-SSKCBDBQSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine pancreas carboxypeptidase A using N-(4-methoxyphenylazoformyl)-phenylalanine as substrate after 5 mins by colorimetry
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 579.7, ALogP 1.91, HBA 5, HBD 6, PSA 165.73, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NFLQSVIBNHYLEC-SSKCBDBQSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine pancreas carboxypeptidase A using N-(4-methoxyphenylazoformyl)-phenylalanine as substrate after 5 mins by colorimetry
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 596.73, ALogP 1.22, HBA 6, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): N=C(Nc1ccc2c(c1)N(C1CCCCC1)CC2)c1cccs1
InChIKey: MMLFTYMILUDDSF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 325.48, ALogP 4.88, HBA 3, HBD 2, PSA 39.12, QED 0.62
Compound (SMILES): N=C(Nc1ccc2c(c1)N(C1CCOCC1)CC2)c1cccs1
InChIKey: ALFFEMXVJSGMTD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 327.45, ALogP 3.73, HBA 4, HBD 2, PSA 48.35, QED 0.67
Compound (SMILES): N=C(Nc1ccc2c(c1)N(C1CCSCC1)CC2)c1cccs1
InChIKey: HZFUGRVPOVKIMY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 343.52, ALogP 4.44, HBA 4, HBD 2, PSA 39.12, QED 0.64
Compound (SMILES): N=C(Nc1ccc2c(c1)N(CCN1CC[C@@H](O)C1)CC2)c1cccs1
InChIKey: AVKIYLJMBVXUEY-MRXNPFEDSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 356.5, ALogP 2.61, HBA 5, HBD 3, PSA 62.59, QED 0.57
Compound (SMILES): N=C(Nc1ccc2c(c1)N(CCNCCO)CC2)c1cccs1
InChIKey: MLBSLQLSQSSWSF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 330.46, ALogP 2.13, HBA 5, HBD 4, PSA 71.38, QED 0.36
Compound (SMILES): N=C(Nc1ccc2c(c1)N(C1CCNC1)CC2)c1cccs1
InChIKey: KLHSRXULOAKIFQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 312.44, ALogP 2.91, HBA 4, HBD 3, PSA 51.15, QED 0.6
Compound (SMILES): N=C(Nc1ccc2c(c1)N(C1CCNCC1)CC2)c1cccs1
InChIKey: UPJPJWIIGRLJBK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 326.47, ALogP 3.3, HBA 4, HBD 3, PSA 51.15, QED 0.6
Compound (SMILES): C(=C/C1CCCCC1)\c1nc2cc(-c3ccccc3)ccc2[nH]1
InChIKey: MDWGTGRRIVYKKX-SDNWHVSQSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium flux by FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 302.42, ALogP 5.82, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): Fc1ccccc1-c1ccc2[nH]c(/C=C/C3CCCCC3)nc2c1
InChIKey: VHNGTASFMXVRAS-JLHYYAGUSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium flux by FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 320.41, ALogP 5.96, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): Clc1ccccc1-c1ccc2[nH]c(/C=C/C3CCCCC3)nc2c1
InChIKey: RQYALPIXORGKPB-JLHYYAGUSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium flux by FLIPR assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 336.87, ALogP 6.48, HBA 1, HBD 1, PSA 28.68, QED 0.58
Compound (SMILES): Cc1ccccc1-c1ccc2[nH]c(/C=C/C3CCCCC3)nc2c1
InChIKey: FABSVXGHUICJFX-SDNWHVSQSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium flux by FLIPR assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 316.45, ALogP 6.13, HBA 1, HBD 1, PSA 28.68, QED 0.62
Compound (SMILES): COc1ccccc1-c1ccc2[nH]c(/C=C/C3CCCCC3)nc2c1
InChIKey: ZJBJCXOJEOKRHB-SDNWHVSQSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium flux by FLIPR assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 332.45, ALogP 5.83, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1ccc2[nH]c(/C=C/C3CCCCC3)nc2c1
InChIKey: YBFPJZDPGKDQFG-JLHYYAGUSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium flux by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 386.42, ALogP 6.72, HBA 2, HBD 1, PSA 37.91, QED 0.54