lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)N2CCN(S(=O)(=O)CC(F)(F)F)CC2)CC1
InChIKey: MELLPTHIQUBYAE-LJAQVGFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 672.84, ALogP 3.59, HBA 7, HBD 0, PSA 98.31, QED 0.34
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: PPYMERDBEMQHQM-PMERELPUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 603.85, ALogP 3.79, HBA 6, HBD 0, PSA 95.07, QED 0.39
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)C2CCN(S(=O)(=O)C(F)(F)F)CC2)CC1
InChIKey: HFLVCCCLGAIFBB-LJAQVGFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 657.82, ALogP 4.68, HBA 6, HBD 0, PSA 95.07, QED 0.35
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: GQYTWMORXNLJCB-LJAQVGFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs
Measurement: IC50 > 32 nM (pChEMBL 7.494999885559082)
Descriptors: MW 640.82, ALogP 2.93, HBA 7, HBD 0, PSA 98.31, QED 0.37
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(OC)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: STVUFIPEQOBZAX-WJOKGBTCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 633.88, ALogP 3.8, HBA 7, HBD 0, PSA 104.3, QED 0.35
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: YBLZDNSYXSHJJF-SSEXGKCCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 621.84, ALogP 3.93, HBA 6, HBD 0, PSA 95.07, QED 0.38
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: QOSMEMHKXNNIGG-SSEXGKCCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 639.83, ALogP 4.07, HBA 6, HBD 0, PSA 95.07, QED 0.37
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(Cl)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: CUHPXYVMUDWNGU-SSEXGKCCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 656.29, ALogP 4.58, HBA 6, HBD 0, PSA 95.07, QED 0.35
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(C)cc(C)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: IKWARAQMGAFTPX-JGCGQSQUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 631.91, ALogP 4.41, HBA 6, HBD 0, PSA 95.07, QED 0.36
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(Cl)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: KYLOZBUIUJEBQB-SSEXGKCCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 638.3, ALogP 4.44, HBA 6, HBD 0, PSA 95.07, QED 0.36
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(C(F)(F)F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: VVWTYHCFZJLFJA-SSEXGKCCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 671.85, ALogP 4.81, HBA 6, HBD 0, PSA 95.07, QED 0.34
Compound (SMILES): Cc1cc2nn(-c3ccccc3)c(C)c2c(=O)o1
InChIKey: NWAMTIIDHNPAPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 2.6, HBA 4, HBD 0, PSA 48.03, QED 0.66
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CC2
InChIKey: DVHSQIPHRVBFFO-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT-2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.45, ALogP 3.01, HBA 5, HBD 2, PSA 109.41, QED 0.84
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIKey: SLCCUCULKBLWSV-YFHOEESVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 285.26, ALogP 2.42, HBA 4, HBD 2, PSA 97.26, QED 0.51
Compound (SMILES): CC(C)CC/N=C(/C=N/O)N(C)C.Cl
InChIKey: AEUNBGLHNGRSSU-GIUCJFPHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine as substrate after 20 mins by Ellman method
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 185.27, ALogP 1.45, HBA 3, HBD 1, PSA 48.19, QED 0.31
Compound (SMILES): Cl.O/N=C/C1=NCCN1Cc1ccccc1
InChIKey: RNZXJXMHYXLRRI-FNXZNAJJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine as substrate after 20 mins by Ellman method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 203.25, ALogP 1.36, HBA 4, HBD 1, PSA 48.19, QED 0.46
Compound (SMILES): Cl.O/N=C/C1=NCCN1Cc1ccc(Cl)cc1Cl
InChIKey: AWTBKSAWBPZURN-AWXXIEIHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine as substrate after 20 mins by Ellman method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 272.13, ALogP 2.67, HBA 4, HBD 1, PSA 48.19, QED 0.52
Compound (SMILES): Cl.O/N=C/C1=NCCCN1Cc1ccccc1
InChIKey: RSMSUFNZCKPUIE-KYIGKLDSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine as substrate after 20 mins by Ellman method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 217.27, ALogP 1.75, HBA 4, HBD 1, PSA 48.19, QED 0.48
Compound (SMILES): Cl.O/N=C/C1=NCCCN1Cc1ccc(Cl)cc1Cl
InChIKey: OECRUHMYQDYDGL-OYXUYBEVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine as substrate after 20 mins by Ellman method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.16, ALogP 3.06, HBA 4, HBD 1, PSA 48.19, QED 0.53
Compound (SMILES): CCCCCN1CC(C)(C)CN=C1/C=N/O.Cl
InChIKey: LAXWJHNQBJUQFR-XHIXCECLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine as substrate after 20 mins by Ellman method
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 225.34, ALogP 2.38, HBA 4, HBD 1, PSA 48.19, QED 0.34
Compound (SMILES): O=C(N1CCCCC1)N1CC(OC(c2ccccc2)c2cccnc2Cl)C1
InChIKey: YBKPVQPSTHTVBI-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 = 556 nM (pChEMBL 6.25)
Descriptors: MW 385.9, ALogP 4.13, HBA 3, HBD 0, PSA 45.67, QED 0.74
Compound (SMILES): O=C(N1CCCCC1)N1CC(OC(c2ccccc2)c2cccnc2)C1
InChIKey: VWRBVFUDQJCWAH-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 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 351.45, ALogP 3.48, HBA 3, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): O=C(N1CCCCC1)N1CC(OC(c2ccc(F)cc2)c2cccnc2Cl)C1
InChIKey: MAPMANCRSZAYIX-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 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 403.89, ALogP 4.27, HBA 3, HBD 0, PSA 45.67, QED 0.72
Compound (SMILES): COc1ccc(C(OC2CN(C(=O)N3CCCCC3)C2)c2cccnc2Cl)cc1
InChIKey: VUZLEXOFDZAIHV-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 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 415.92, ALogP 4.14, HBA 4, HBD 0, PSA 54.9, QED 0.69
Compound (SMILES): O=C(N1CCCCC1)N1CC(OC(c2cccc(Cl)c2)c2cccnc2Cl)C1
InChIKey: ZKRZIFDRMIOIOH-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 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 420.34, ALogP 4.78, HBA 3, HBD 0, PSA 45.67, QED 0.67
Compound (SMILES): COc1cccc(C(OC2CN(C(=O)N3CCCCC3)C2)c2cccnc2Cl)c1
InChIKey: WPVRQOXZCVLZQE-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 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 415.92, ALogP 4.14, HBA 4, HBD 0, PSA 54.9, QED 0.69
Compound (SMILES): O=C(N1CCCCC1)N1CC(OC(c2ccc(Cl)c(Cl)c2)c2cccnc2Cl)C1
InChIKey: XZTLHZQHIQDIOX-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 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 454.79, ALogP 5.44, HBA 3, HBD 0, PSA 45.67, QED 0.58
Compound (SMILES): O=C(N1CCCCC1)N1CC(OC(c2ccc3c(c2)OCO3)c2cccnc2Cl)C1
InChIKey: HLHBATTXPJZIRB-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 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 429.9, ALogP 3.86, HBA 5, HBD 0, PSA 64.13, QED 0.69
Compound (SMILES): O=C(N1CCCCC1)N1CC(OCc2cccnc2Cl)C1
InChIKey: RZCRAGROAAKTDU-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 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 309.8, ALogP 2.54, HBA 3, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): Cc1ncccc1C(OC1CN(C(=O)N2CCCCC2)C1)c1ccc(Cl)cc1
InChIKey: MHHLAYLURKGANI-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 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 399.92, ALogP 4.44, HBA 3, HBD 0, PSA 45.67, QED 0.76
Compound (SMILES): CN(C)c1ncccc1C(OC1CN(C(=O)N2CCCCC2)C1)c1ccc(Cl)cc1
InChIKey: ZDGLZBVBKYHHGT-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 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 428.96, ALogP 4.2, HBA 4, HBD 0, PSA 48.91, QED 0.72
Compound (SMILES): COc1ncccc1C(OC1CN(C(=O)N2CCCCC2)C1)c1ccc(Cl)cc1
InChIKey: VDEYZZWPCLNWLU-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 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 415.92, ALogP 4.14, HBA 4, HBD 0, PSA 54.9, QED 0.74
Compound (SMILES): O=C(N1CCCCC1)N1CC(OC(c2ccc(Cl)cc2)c2ccc[nH]c2=O)C1
InChIKey: SGXFHXRFFAXVMO-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 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 401.89, ALogP 3.42, HBA 3, HBD 1, PSA 65.64, QED 0.85
Compound (SMILES): O=C(N1CCCC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: CIAIGDUPLJRKJZ-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 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 406.31, ALogP 4.39, HBA 3, HBD 0, PSA 45.67, QED 0.71
Compound (SMILES): O=C(N1CCC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: DYRFEPBVSNYXAJ-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 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 392.29, ALogP 4, HBA 3, HBD 0, PSA 45.67, QED 0.74
Compound (SMILES): O=C(N1CCCCCC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: BJYXXCKPEXLTTG-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 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 434.37, ALogP 5.17, HBA 3, HBD 0, PSA 45.67, QED 0.62
Compound (SMILES): O=C(N1CCOCC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: YOVASZAVRRWUIX-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 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 422.31, ALogP 3.63, HBA 4, HBD 0, PSA 54.9, QED 0.71
Compound (SMILES): CC1CCCCN1C(=O)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: RAXGEMNHDSGMEN-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 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.37, ALogP 5.17, HBA 3, HBD 0, PSA 45.67, QED 0.62
Compound (SMILES): CC1CCCN(C(=O)N2CC(OC(c3ccc(Cl)cc3)c3cccnc3Cl)C2)C1
InChIKey: SYQGKQQDUZSDHW-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 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 434.37, ALogP 5.03, HBA 3, HBD 0, PSA 45.67, QED 0.63
Compound (SMILES): CC1CCN(C(=O)N2CC(OC(c3ccc(Cl)cc3)c3cccnc3Cl)C2)CC1
InChIKey: YANAKJOERYVQEK-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 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 434.37, ALogP 5.03, HBA 3, HBD 0, PSA 45.67, QED 0.63
Compound (SMILES): CN1CCN(C(=O)N2CC(OC(c3ccc(Cl)cc3)c3cccnc3Cl)C2)CC1
InChIKey: XFOVJUTVLYZJKU-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 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 435.36, ALogP 3.55, HBA 4, HBD 0, PSA 48.91, QED 0.69
Compound (SMILES): O=C(N1CCC(Cc2ccccc2)CC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: UZRRJJHRQKXSOP-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 510.47, ALogP 6.25, HBA 3, HBD 0, PSA 45.67, QED 0.37
Compound (SMILES): O=C(N1CCN(Cc2ccccc2)CC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: AKEVWYSMNVSIRA-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 511.45, ALogP 5.12, HBA 4, HBD 0, PSA 48.91, QED 0.43
Compound (SMILES): O=C(N1CCC(O)CC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: WGJLVCCJTQYQES-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 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 436.34, ALogP 3.76, HBA 4, HBD 1, PSA 65.9, QED 0.74
Compound (SMILES): O=C(N1CCC(CO)CC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: CSRMQNWBLYGBAK-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 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 450.37, ALogP 4, HBA 4, HBD 1, PSA 65.9, QED 0.7
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(Cl)cc(Cl)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: APTNUAHTAUPJSF-SSEXGKCCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 672.74, ALogP 5.1, HBA 6, HBD 0, PSA 95.07, QED 0.33
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(NCC4CCNCC4)nc32)c1
InChIKey: OZAALIWIRMBCOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 392.39, ALogP 3.13, HBA 7, HBD 2, PSA 76.89, QED 0.69
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(NC4CCNCC4)nc32)c1
InChIKey: KRZFOHDWKJHXLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 378.36, ALogP 2.88, HBA 7, HBD 2, PSA 76.89, QED 0.73
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(NC4CC5(CCNCC5)C4)nc32)c1
InChIKey: NRHBVVQSMCFGOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 418.42, ALogP 3.66, HBA 7, HBD 2, PSA 76.89, QED 0.67
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(NCC4CC5(CCNCC5)C4)nc32)c1
InChIKey: GUNWLRDFSJIUEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 432.45, ALogP 3.91, HBA 7, HBD 2, PSA 76.89, QED 0.64
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: YOXRHHNVUJXJFA-AULYBMBSSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 393.37, ALogP 3.43, HBA 7, HBD 2, PSA 85.09, QED 0.71
Compound (SMILES): O[C@H]1CC[C@@H](Nc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: YOXRHHNVUJXJFA-BJHJDKERSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 393.37, ALogP 3.43, HBA 7, HBD 2, PSA 85.09, QED 0.71
Compound (SMILES): CN(C)c1cccc(-n2nnc3ccc(NCC4CCNCC4)nc32)c1
InChIKey: NFMGQYVXXDIVFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.46, ALogP 2.29, HBA 7, HBD 2, PSA 70.9, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(-n2nnc3ccc(NCC4CC5(CCNCC5)C4)nc32)c1
InChIKey: XSOGQUXEVBPTQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 416.45, ALogP 4.03, HBA 6, HBD 2, PSA 67.66, QED 0.67
Compound (SMILES): FC(F)(F)c1cccc(-n2nnc3ccc(NC4CC5(CCNCC5)C4)nc32)c1
InChIKey: UWWMNBSTTVYINO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 402.42, ALogP 3.78, HBA 6, HBD 2, PSA 67.66, QED 0.7
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1.O=S(=O)(O)O
InChIKey: SWWUERNOFRFXQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): COc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(OC(F)(F)F)c1
InChIKey: ZJDHFPFSTLUYKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 422.41, ALogP 3.13, HBA 8, HBD 2, PSA 86.12, QED 0.63
Compound (SMILES): COc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(N(C)C)c1
InChIKey: OBDXCRBDQSNJEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 381.48, ALogP 2.3, HBA 8, HBD 2, PSA 80.13, QED 0.68
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3cc(Cl)c(NCC4CCNCC4)nc32)c1
InChIKey: WNTHOTLXPLDFPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.83, ALogP 3.78, HBA 7, HBD 2, PSA 76.89, QED 0.65
Compound (SMILES): COc1ccc(N2Cc3cnc(Nc4ccccc4)nc3N([C@@H]3CC[C@@H](O)C3)C2=O)cc1
InChIKey: NDEFXZOKPREYOV-WOJBJXKFSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant His-tagged intracellular domain of PDGFR using biotin-EEEEYFELV as substrate by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 431.5, ALogP 4.09, HBA 6, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): COc1ccc(N2Cc3cnc(Nc4ccccc4)nc3N([C@H]3CC[C@H](O)C3)C2=O)cc1
InChIKey: NDEFXZOKPREYOV-PMACEKPBSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant His-tagged intracellular domain of PDGFR using biotin-EEEEYFELV as substrate by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 431.5, ALogP 4.09, HBA 6, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): CC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](CN2CCCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: CUECOFPGSTXHHW-NFPSEPLVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B using Cbz-Phe-Arg-AMC as substrate by spectrofluorometer analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 472.59, ALogP 2.99, HBA 5, HBD 1, PSA 82.08, QED 0.6
Compound (SMILES): O=C(N1CCC(F)CC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: UCDXCMPPRKNQPN-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 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 438.33, ALogP 4.73, HBA 3, HBD 0, PSA 45.67, QED 0.65
Compound (SMILES): O=C(N1CCC(F)(F)CC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: SHHXUIXPXHEWHL-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 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 456.32, ALogP 5.03, HBA 3, HBD 0, PSA 45.67, QED 0.61
Compound (SMILES): CCN(CC)C(=O)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: SWLNYFKXWZZDQO-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 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 408.33, ALogP 4.64, HBA 3, HBD 0, PSA 45.67, QED 0.65
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), 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 = 242 nM (pChEMBL 6.619999885559082)
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), 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 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 470.4, ALogP 5.47, HBA 3, HBD 0, PSA 45.67, QED 0.43
Compound (SMILES): O=C(N1Cc2ccccc2C1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: NOCFJFOFYJSXQM-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 = 3990 nM (pChEMBL 5.400000095367432)
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), 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 = 531 nM (pChEMBL 6.28000020980835)
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), 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 = 4530 nM (pChEMBL 5.340000152587891)
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), 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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 456.37, ALogP 5.43, HBA 3, HBD 0, PSA 45.67, QED 0.46
Compound (SMILES): CCc1ccc(B(O)O)cc1
InChIKey: RZCPLOMUUCFPQA-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 149.99
Compound (SMILES): CCCc1ccc(B(O)O)cc1
InChIKey: WLCGYIWOKVWFLB-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 164.01
Compound (SMILES): CCCCCc1ccc(B(O)O)cc1
InChIKey: UZRMPSOGFATLJE-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 192.07
Compound (SMILES): CCCCCCCc1ccc(B(O)O)cc1
InChIKey: RFBUNLZEBLXJKX-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 220.12
Compound (SMILES): CCCCCCCCCCCc1ccc(B(O)O)cc1
InChIKey: CGMZNRHLKZJXFR-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein 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 276.23
Compound (SMILES): CCCCCc1cccc(B(O)O)c1
InChIKey: IKZXAADJSGXDTL-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein 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 192.07
Compound (SMILES): CCCCCCCCCc1cccc(B(O)O)c1
InChIKey: YJJWBOZHKFUSLO-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.17
Compound (SMILES): CCCCCCCCCc1ccccc1B(O)O
InChIKey: KGZQCZWTIFBRHM-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.17
Compound (SMILES): CCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: WQUCCSKISHNGKO-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.16
Compound (SMILES): CCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: YYAOSGNPSXDVEF-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein 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 274.21
Compound (SMILES): CCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: UBPUCMMVBXVCCT-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 302.27
Compound (SMILES): CCCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: CGTVDWIISBXJEB-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein 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 330.32
Compound (SMILES): CCCCCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: FCFRRIGVRPSQAC-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.38
Compound (SMILES): CCCCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIKey: ANOKHFHSDKTWHA-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 274.21
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccccc3)cc2)OC1(C)C
InChIKey: REDKQKNJWVIPIO-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 280.18
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccc(F)cc3)cc2)OC1(C)C
InChIKey: POVBPKOMIATIEH-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 298.17
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccco3)cc2)OC1(C)C
InChIKey: PUCSCLCOEROOCP-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 270.14
Compound (SMILES): CC1(C)OB(c2ccc(-c3cccs3)cc2)OC1(C)C
InChIKey: NPXXIOJSOCXPHL-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 286.2
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccoc3)cc2)OC1(C)C
InChIKey: JKWSIPOLMPWROK-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 270.14
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccsc3)cc2)OC1(C)C
InChIKey: XKGSZASBTMAIMT-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 286.2
Compound (SMILES): CC1(C)OB(c2ccc(-c3ccc4ccccc4c3)cc2)OC1(C)C
InChIKey: ZSLFLUWKJNMNEH-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 330.24
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: Kinase-Glo Assay: These assays are set up in duplicate 50 ul volumes in white, flat bottom 96 well plates. Inhibitors are added to the solution of 1× kinase buffer, 10 uM ATP, 100 uM Pim-1-specific substrate, 50 ng of active Pim-1 enzyme, and water in serial dilutions ranging from micromolar to nanomolar concentrations. This solution is incubated at 30 degrees Celsius at 360 rpm for two hours. Following the incubation, 50 ul of Kinase-Glo reagent is added to each well, including all positive and negative control wells, and incubated at room temperature for 15 minutes. The plate is then read by the Luminoskan Ascent instrument and the results displayed with the Ascent Software version 2.6.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 378.35, ALogP 3.89, HBA 6, HBD 1, PSA 60.68, QED 0.75
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of haspin
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3ccc(F)cc3)cc21
InChIKey: BKOMQTOAFLZQBE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 5600 nM (pChEMBL 5.25)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
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)Cc3cccc(F)c3)ccc21
InChIKey: YXSIPEAYDUZZTL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 18000 nM (pChEMBL 4.75)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A 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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.5, ALogP 3.17, HBA 7, HBD 0, PSA 82.25, QED 0.6