lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1[nH]ccc1OC)C(=O)N2
InChIKey: QFEIFSYLSPNHRJ-FLIBITNWSA-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 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 270.29, ALogP 2.52, HBA 3, HBD 2, PSA 63.35, 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 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2 in presence of ATP by FlashPlate assays
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 285.26, ALogP 2.42, HBA 4, HBD 2, PSA 97.26, QED 0.51
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(-n3ccnc3)c21
InChIKey: UIQQXOMFRCHRNJ-NTMALXAHSA-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 = 1748 nM (pChEMBL 5.760000228881836)
Descriptors: MW 351.32, ALogP 2.61, HBA 6, HBD 2, PSA 115.08, QED 0.43
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCNC(C(N)=O)C3)c21
InChIKey: ZGOZBMGIEPPPJC-NTMALXAHSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 412.41, ALogP 0.69, HBA 7, HBD 4, PSA 155.62, QED 0.32
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCCC(C(N)=O)C3)c21
InChIKey: ATUZXWVYAJNCKD-XFXZXTDPSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 411.42, ALogP 2.13, HBA 6, HBD 3, PSA 143.59, QED 0.39
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CC[C@H](C(N)=O)C3)c21
InChIKey: UICIZMQSRIHCGB-DFYQSJSGSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.39, ALogP 1.74, HBA 6, HBD 3, PSA 143.59, QED 0.4
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CC[C@@H](O)C3)c21
InChIKey: AIDMUEJGKCTNDD-UBYNWHESSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.37, ALogP 2, HBA 6, HBD 3, PSA 120.73, QED 0.43
Compound (SMILES): CCCC/N=C(/C=N/O)N(C)C.Cl
InChIKey: KFGNSOUSJKVTLA-ZTOBHTJDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant AChE using acetylthiocholine as substrate after 1 hr by Ellman's method
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 171.24, ALogP 1.21, HBA 3, HBD 1, PSA 48.19, QED 0.23
Compound (SMILES): CCCCC/N=C(/C=N/O)N(C)C.Cl
InChIKey: MFIVJZOEFARWTC-PXZZYRGPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate after 1 hr by Ellman method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 185.27, ALogP 1.6, HBA 3, HBD 1, PSA 48.19, QED 0.23
Compound (SMILES): CC(C)CC/N=C(/C=N/O)N(C)C.Cl
InChIKey: AEUNBGLHNGRSSU-GIUCJFPHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate after 1 hr by Ellman method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate after 1 hr by Ellman method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate after 1 hr by Ellman method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 272.13, ALogP 2.67, HBA 4, HBD 1, PSA 48.19, QED 0.52
Compound (SMILES): Cl.O/N=C/C1=NCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PYDKSXNTGLLQGO-XLDILFPASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate after 1 hr by Ellman method
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 339.24, ALogP 3.4, HBA 4, HBD 1, PSA 48.19, QED 0.4
Compound (SMILES): CCCCCN1CCCN=C1/C=N/O.Cl
InChIKey: ZJJVHJCQZSULTA-NBYYMMLRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate after 1 hr by Ellman method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 197.28, ALogP 1.74, HBA 4, HBD 1, PSA 48.19, QED 0.32
Compound (SMILES): Cl.O/N=C/C1=NCCCN1Cc1ccccc1
InChIKey: RSMSUFNZCKPUIE-KYIGKLDSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate after 1 hr by Ellman method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate after 1 hr by Ellman method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.16, ALogP 3.06, HBA 4, HBD 1, PSA 48.19, QED 0.53
Compound (SMILES): Cl.O/N=C/C1=NCCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WRNZKQVZNXPHNR-MBWSCOTQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate after 1 hr by Ellman method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.27, ALogP 3.79, HBA 4, HBD 1, PSA 48.19, QED 0.39
Compound (SMILES): CCCCN1CC(C)(C)CN=C1/C=N/O.Cl
InChIKey: TVFVCRBWFGMJJC-FTPOTTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate after 1 hr by Ellman method
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 211.31, ALogP 1.99, HBA 4, HBD 1, PSA 48.19, QED 0.44
Compound (SMILES): CCCCCN1CC(C)(C)CN=C1/C=N/O.Cl
InChIKey: LAXWJHNQBJUQFR-XHIXCECLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate after 1 hr by Ellman method
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
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), 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 = 7390 nM (pChEMBL 5.130000114440918)
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), 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 = 82900 nM (pChEMBL 4.079999923706055)
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), 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 = 5030 nM (pChEMBL 5.300000190734863)
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), 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 = 9080 nM (pChEMBL 5.039999961853027)
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), 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 = 5010 nM (pChEMBL 5.300000190734863)
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), 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 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 415.92, ALogP 4.14, HBA 4, HBD 0, PSA 54.9, QED 0.69
Compound (SMILES): Cc1ccccc1C(OC1CN(C(=O)N2CCCCC2)C1)c1cccnc1Cl
InChIKey: OGJPXBQFYXPTNO-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 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 399.92, ALogP 4.44, HBA 3, HBD 0, PSA 45.67, QED 0.71
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), 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 = 6990 nM (pChEMBL 5.159999847412109)
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), 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 = 3320 nM (pChEMBL 5.480000019073486)
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), 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 = 36600 nM (pChEMBL 4.440000057220459)
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), 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 = 9600 nM (pChEMBL 5.019999980926514)
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), 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 = 6260 nM (pChEMBL 5.199999809265137)
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), 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 = 6190 nM (pChEMBL 5.210000038146973)
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), 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 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.89, ALogP 3.42, HBA 3, HBD 1, PSA 65.64, QED 0.85
Compound (SMILES): Cn1cccc(C(OC2CN(C(=O)N3CCCCC3)C2)c2ccc(Cl)cc2)c1=O
InChIKey: YWYWUYWIARUHRR-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 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 415.92, ALogP 3.43, HBA 4, HBD 0, PSA 54.78, QED 0.77
Compound (SMILES): O=C(N1CCCC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: CIAIGDUPLJRKJZ-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 = 70500 nM (pChEMBL 4.150000095367432)
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), 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 = 98800 nM (pChEMBL 4)
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), 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 = 11100 nM (pChEMBL 4.960000038146973)
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), 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 = 27900 nM (pChEMBL 4.550000190734863)
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), 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 = 5040 nM (pChEMBL 5.300000190734863)
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), 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 = 1640 nM (pChEMBL 5.789999961853027)
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), 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 = 423 nM (pChEMBL 6.369999885559082)
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), 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 = 28600 nM (pChEMBL 4.539999961853027)
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), 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 = 537 nM (pChEMBL 6.269999980926514)
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), 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 = 1090 nM (pChEMBL 5.960000038146973)
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), 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 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 436.34, ALogP 3.76, HBA 4, HBD 1, PSA 65.9, QED 0.74
Compound (SMILES): O=C(N1CCCC(O)C1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: WVPBYOYZSBHJLJ-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 = 5240 nM (pChEMBL 5.28000020980835)
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), 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 = 17400 nM (pChEMBL 4.760000228881836)
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: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 672.74, ALogP 5.1, HBA 6, HBD 0, PSA 95.07, QED 0.33
Compound (SMILES): c1ccc(CCNc2ccc3nnn(-c4ccccc4)c3n2)cc1
InChIKey: DPDORAORSNMLQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 315.38, ALogP 3.47, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): Fc1ccc(-n2nnc3ccc(N4CCCCCC4)nc32)cc1
InChIKey: DVULYAANBCOKKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 311.36, ALogP 3.34, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2ccc3nnn(-c4ccccc4)c3n2)cc1
InChIKey: RSZIRTDYAUGAIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 394.46, ALogP 2.12, HBA 7, HBD 2, PSA 115.79, QED 0.52
Compound (SMILES): Fc1ccc(-n2nnc3ccc(N4CCOCC4)nc32)cc1
InChIKey: NTKYIPOYXYDXAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 299.31, ALogP 1.79, HBA 6, HBD 0, PSA 56.07, QED 0.72
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(NC4CCOCC4)nc32)c1
InChIKey: UELXFWTWVLOSEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 379.34, ALogP 3.31, HBA 7, HBD 1, PSA 74.09, QED 0.75
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(NCCc4cccnc4)nc32)c1
InChIKey: IDGDWFBVXGQVKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 400.36, ALogP 3.76, HBA 7, HBD 1, PSA 77.75, QED 0.53
Compound (SMILES): CCCNc1ccc2nnn(-c3cccc(OC(F)(F)F)c3)c2n1
InChIKey: AGESYMPLKFHRBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 337.31, ALogP 3.54, HBA 6, HBD 1, PSA 64.86, QED 0.77
Compound (SMILES): Oc1ccc(-n2nnc3ccc(NCc4ccc(F)cc4)nc32)cc1
InChIKey: SVTDVWJFXAZKNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 335.34, ALogP 3.27, HBA 6, HBD 2, PSA 75.86, QED 0.6
Compound (SMILES): Oc1ccc(-n2nnc3ccc(N4CCCCCC4)nc32)cc1
InChIKey: ZBAFTFGHRVBTKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 309.37, ALogP 2.9, HBA 6, HBD 1, PSA 67.07, QED 0.79
Compound (SMILES): CCCNc1ccc2nnn(-c3ccc(O)cc3)c2n1
InChIKey: HQKXGZQMAPOLNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 269.31, ALogP 2.34, HBA 6, HBD 2, PSA 75.86, QED 0.76
Compound (SMILES): COc1ccc(-n2nnc3ccc(N4CCCCCC4)nc32)cc1
InChIKey: OJFVZRHDFAPBPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 323.4, ALogP 3.2, HBA 6, HBD 0, PSA 56.07, QED 0.74
Compound (SMILES): COc1ccc(-n2nnc3ccc(NCc4ccc(F)cc4)nc32)cc1
InChIKey: LUUHQFGYSIQLSE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.37, ALogP 3.58, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): CN1CCC(CNc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: YGJMOXSYHGXJJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 406.41, ALogP 3.47, HBA 7, HBD 1, PSA 68.1, QED 0.7
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(NCC4CCNCC4)nc32)c1
InChIKey: OZAALIWIRMBCOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 392.39, ALogP 3.13, HBA 7, HBD 2, PSA 76.89, QED 0.69
Compound (SMILES): CCN1CCC(CNc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: NZGXLPDVPVIGQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 420.44, ALogP 3.86, HBA 7, HBD 1, PSA 68.1, QED 0.65
Compound (SMILES): CC(C)N1CCC(CNc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: VOTBGEUXDNPCHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 434.47, ALogP 4.25, HBA 7, HBD 1, PSA 68.1, QED 0.63
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(NCC4CCN(CC5CC5)CC4)nc32)c1
InChIKey: OIURYDDEAAXEAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 446.48, ALogP 4.25, HBA 7, HBD 1, PSA 68.1, QED 0.59
Compound (SMILES): FCCN1CCC(CNc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: STOGNJXNTQBNEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 438.43, ALogP 3.81, HBA 7, HBD 1, PSA 68.1, QED 0.57
Compound (SMILES): COCCN1CCC(CNc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: WYEJDFQDBKJFHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 450.47, ALogP 3.48, HBA 8, HBD 1, PSA 77.33, QED 0.56
Compound (SMILES): CN(C)C(=O)CN1CCC(CNc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: MSEIOEZJVWEMBQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 477.49, ALogP 2.93, HBA 8, HBD 1, PSA 88.41, QED 0.56
Compound (SMILES): O=C(CN1CCC(CNc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1)C1CC1
InChIKey: RHFSKRNCTCLUJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 474.49, ALogP 3.82, HBA 8, HBD 1, PSA 85.17, QED 0.53
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(NC4CCNCC4)nc32)c1
InChIKey: KRZFOHDWKJHXLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 378.36, ALogP 2.88, HBA 7, HBD 2, PSA 76.89, QED 0.73
Compound (SMILES): CNC1CCN(c2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: KTUUDVJCWHWFFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 392.39, ALogP 2.9, HBA 7, HBD 1, PSA 68.1, QED 0.74
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(N4CCNCC4)nc32)c1
InChIKey: XMQNESURDOJRSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 364.33, ALogP 2.12, HBA 7, HBD 1, PSA 68.1, QED 0.77
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(N4CC5(CCNCC5)C4)nc32)c1
InChIKey: CNEPLHLPLGXISY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.4, ALogP 2.9, HBA 7, HBD 1, PSA 68.1, QED 0.72
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(NC4CC5(CCNCC5)C4)nc32)c1
InChIKey: NRHBVVQSMCFGOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.45, ALogP 3.91, HBA 7, HBD 2, PSA 76.89, QED 0.64
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(N4CCC5(CCNCC5)C4)nc32)c1
InChIKey: HTUDOJBIRXEVQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 418.42, ALogP 3.29, HBA 7, HBD 1, PSA 68.1, QED 0.7
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(N4CC5CNCC5C4)nc32)c1
InChIKey: ZOSLTFMNLPTPHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.37, ALogP 2.37, HBA 7, HBD 1, PSA 68.1, QED 0.74
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(N4CCC5(CCNC5)CC4)nc32)c1
InChIKey: DHMQZGZCFZRETE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 418.42, ALogP 3.29, HBA 7, HBD 1, PSA 68.1, QED 0.7
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(N4CCC5(CCNCC5)CC4)nc32)c1
InChIKey: SNZAIDBEXYZEAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 432.45, ALogP 3.68, HBA 7, HBD 1, PSA 68.1, QED 0.68
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnc3ccc(OC4CCNCC4)nc32)c1
InChIKey: YUIAMVPBIZBXPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 379.34, ALogP 2.84, HBA 7, HBD 1, PSA 74.09, QED 0.75
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 351.46, ALogP 2.29, HBA 7, HBD 2, PSA 70.9, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(-n2nnc3ccc(NCC4CCNCC4)nc32)c1
InChIKey: WEEAAWDWMSLOLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 376.39, ALogP 3.25, HBA 6, HBD 2, PSA 67.66, 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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 402.42, ALogP 3.78, HBA 6, HBD 2, PSA 67.66, QED 0.7
Compound (SMILES): FC(F)(F)c1cc(-n2nnc3ccc(NCC4CCNCC4)nc32)ccn1
InChIKey: VJJXIBANMFZPNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 377.37, ALogP 2.64, HBA 7, HBD 2, PSA 80.55, QED 0.73
Compound (SMILES): FC(F)(F)c1csc(-n2nnc3ccc(NCC4CCNCC4)nc32)n1
InChIKey: XHVOHQIKXCIJTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 383.4, ALogP 2.7, HBA 8, HBD 2, PSA 80.55, QED 0.72
Compound (SMILES): Nc1ccc(-n2nnc3ccc(NCC4CCNCC4)nc32)cn1
InChIKey: HLZJJUKDNOXEQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 324.39, ALogP 1.2, HBA 8, HBD 3, PSA 106.57, QED 0.66
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 1 nM (pChEMBL 9)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.83, ALogP 3.78, HBA 7, HBD 2, PSA 76.89, QED 0.65
Compound (SMILES): c1ccc(CCNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: FXNSBLBKRMXCBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 315.38, ALogP 3.45, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Fc1ccc(-c2nnc3ccc(N4CCCCCC4)nn23)cc1
InChIKey: DWBLZKBURAURMI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 311.36, ALogP 3.31, HBA 5, HBD 0, PSA 46.32, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: DIDVYKHDKJBUNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 394.46, ALogP 2.09, HBA 7, HBD 2, PSA 115.27, QED 0.52
Compound (SMILES): O=C(/C(=C\c1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccccc1)c1ccccc1
InChIKey: YGVAXRRJQVFHAU-RCCKNPSSSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human WM266.4 cells by ELISA
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 407.45, ALogP 4.43, HBA 5, HBD 0, PSA 94.35, QED 0.25
Compound (SMILES): O=C(/C(=C\c1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: BJEQSCCVWTXGGT-KGENOOAVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human WM266.4 cells by ELISA
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 441.89, ALogP 5.09, HBA 5, HBD 0, PSA 94.35, QED 0.22
Compound (SMILES): O=C(/C(=C\c1ccc(F)cc1)S(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: VRMBHRDMKQRGGU-KGENOOAVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human WM266.4 cells by ELISA
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 414.89, ALogP 5.32, HBA 3, HBD 0, PSA 51.21, QED 0.4
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CC[C@H](O)C3)c21
InChIKey: AIDMUEJGKCTNDD-DFYQSJSGSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.37, ALogP 2, HBA 6, HBD 3, PSA 120.73, QED 0.43
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCCC(O)C3)c21
InChIKey: PRKMTWASDNWNSF-XFXZXTDPSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 384.39, ALogP 2.39, HBA 6, HBD 3, PSA 120.73, QED 0.42
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCC(O)CC3)c21
InChIKey: AHTHXWPVSFJILB-BENRWUELSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 384.39, ALogP 2.39, HBA 6, HBD 3, PSA 120.73, QED 0.42
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCCC(CO)C3)c21
InChIKey: MQLFYKBUKMKFOK-LCYFTJDESA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.42, ALogP 2.63, HBA 6, HBD 3, PSA 120.73, QED 0.4
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N[C@H]3CC[C@H](O)CC3)c21
InChIKey: BDFKEETVLGSZIY-MVEWZEDYSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.42, ALogP 3.14, HBA 6, HBD 4, PSA 129.52, QED 0.35
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N[C@H]3CC[C@H](O)C3)c21
InChIKey: YJEXEMCFLUQBQA-IPPYBGAYSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 384.39, ALogP 2.75, HBA 6, HBD 4, PSA 129.52, QED 0.36
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N[C@H]3CC[C@H](N)C3)c21
InChIKey: KPJBSRJVJCKOEP-IPPYBGAYSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.41, ALogP 2.72, HBA 6, HBD 4, PSA 135.31, QED 0.36
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(NC3CCNCC3)c21
InChIKey: ZZKDANPISWUVAA-BENRWUELSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.41, ALogP 2.59, HBA 6, HBD 4, PSA 121.32, QED 0.36
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCC(N)CC3)c21
InChIKey: GVZIXNLACUFDEL-BENRWUELSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.41, ALogP 2.35, HBA 6, HBD 3, PSA 126.52, QED 0.42
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CC[C@@H](N)C3)c21
InChIKey: UVTOVXHMQMTPSH-UBYNWHESSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.38, ALogP 1.96, HBA 6, HBD 3, PSA 126.52, QED 0.43
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CC[C@@H](NC=O)C3)c21
InChIKey: GVGFIAFOGXDRDO-HQQGHWSLSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 397.39, ALogP 1.75, HBA 6, HBD 3, PSA 129.6, QED 0.29
Compound (SMILES): COc1ccc(N2Cc3cnc(Nc4ccccc4)nc3N([C@@H]3CC[C@@H](O)C3)C2=O)cc1
InChIKey: NDEFXZOKPREYOV-WOJBJXKFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant EE-tagged intracellular domain of KDR using biotin-EEEEYFELVAKKKK as substrate by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant EE-tagged intracellular domain of KDR using biotin-EEEEYFELVAKKKK as substrate by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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](CN2CCOCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: CETQADIKSZFXMF-NDEDVSTASA-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 474.56, ALogP 1.83, HBA 6, HBD 1, PSA 91.31, QED 0.59
Compound (SMILES): CC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](CN2CCCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: CUECOFPGSTXHHW-NFPSEPLVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L 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): CC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](CNCC(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: FQBRWDIDFLYSJY-JJNABOQBSA-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 460.58, ALogP 2.75, HBA 5, HBD 2, PSA 90.87, QED 0.53
Compound (SMILES): CC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(C)c2ccccc21
InChIKey: FPBMGMGYBOOVIQ-YAQIIAKESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate by spectrofluorometer analysis
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 564.95, ALogP 4.39, HBA 6, HBD 2, PSA 117.17, QED 0.46
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), 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 = 2250 nM (pChEMBL 5.650000095367432)
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), 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 = 5100 nM (pChEMBL 5.289999961853027)
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), 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 = 62400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 408.33, ALogP 4.64, HBA 3, HBD 0, PSA 45.67, QED 0.65
Compound (SMILES): CCN(CCO)C(=O)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: UMGUAEJAYOYUOP-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 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 424.33, ALogP 3.61, HBA 4, HBD 1, PSA 65.9, QED 0.69