lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2sc3c(c12)CCC(c1ccccc1)C3
InChIKey: UAQFOGQXJHVMKP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.38, ALogP 3.55, HBA 4, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): Cc1c(-c2ccccc2)sc2ncnc(N)c12
InChIKey: ZNYICHQQDRWFOZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 241.32, ALogP 3.25, HBA 4, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): Nc1ncnc2sc3c(c12)CCC(C(=O)O)C3
InChIKey: ZANHAUNUWSBZNR-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 249.29, ALogP 1.46, HBA 5, HBD 2, PSA 89.1, QED 0.8
Compound (SMILES): Nc1ncnc2sc3c(c12)CCC(C(=O)NCc1ccccc1)C3
InChIKey: BJKIMQXSNZGBHQ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 338.44, ALogP 2.69, HBA 5, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: WUPRAPFVHDVNED-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 257.31, ALogP 1.73, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DPXSEIKYSLLDBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 271.34, ALogP 2.04, HBA 2, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): COc1cccc(C#Cc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: ZNPGUOAVCPGMFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 287.34, ALogP 1.74, HBA 3, HBD 1, PSA 69.39, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2cccc(O)c2)cc1
InChIKey: ARBNYMQQEDTZTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 273.31, ALogP 1.44, HBA 3, HBD 2, PSA 80.39, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2cccc(F)c2)cc1
InChIKey: JDTYHDTXJXYPHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 275.3, ALogP 1.87, HBA 2, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cccc(C#Cc2ccccc2)c1
InChIKey: OCAOEAYUHKXMOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 257.31, ALogP 1.73, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): Cc1ccc(C#Cc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: XOLQGHOQNJNLTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 271.34, ALogP 2.04, HBA 2, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): COc1cccc(C#Cc2cccc(S(N)(=O)=O)c2)c1
InChIKey: XGMHQWMQPHELII-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 6315 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.34, ALogP 1.74, HBA 3, HBD 1, PSA 69.39, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cccc(C#Cc2cccc(F)c2)c1
InChIKey: MDKUJRWFTKRVGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 275.3, ALogP 1.87, HBA 2, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccccc1C#Cc1ccccc1
InChIKey: KTINRAQJJPNJIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.31, ALogP 1.73, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): Cc1ccc(C#Cc2ccccc2S(N)(=O)=O)cc1
InChIKey: UUVIXVRUMQEVTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 271.34, ALogP 2.04, HBA 2, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccccc1C#Cc1cccc(F)c1
InChIKey: ZKQUDWOVNSMSPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 275.3, ALogP 1.87, HBA 2, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): COc1ccccc1CSc1nc(SCc2ccccc2)nc(=O)[nH]1
InChIKey: IKFRWHXPXCHEFR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 371.49, ALogP 3.76, HBA 6, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): COc1cccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)c1
InChIKey: KDISDFRLUVJJGD-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 371.49, ALogP 3.76, HBA 6, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): COc1ccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)cc1
InChIKey: PQSVPQAETLKNBZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.49, ALogP 3.76, HBA 6, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2ccccc2F)[nH]1
InChIKey: RSJDFTPJBMVFEC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 359.45, ALogP 3.89, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2cccc(F)c2)[nH]1
InChIKey: RBRWGAKNJGSHJG-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 359.45, ALogP 3.89, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2ccc(F)cc2)[nH]1
InChIKey: LMHOJJXXHUQQAO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 359.45, ALogP 3.89, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2ccccc2[N+](=O)[O-])[nH]1
InChIKey: VUCFBSJQULOLMA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 386.46, ALogP 3.66, HBA 7, HBD 1, PSA 101.78, QED 0.38
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2cccc([N+](=O)[O-])c2)[nH]1
InChIKey: BNMUSVSWXJTYKH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.46, ALogP 3.66, HBA 7, HBD 1, PSA 101.78, QED 0.38
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]1
InChIKey: AZDZBZFUDDHCPQ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 3.66, HBA 7, HBD 1, PSA 101.78, QED 0.38
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2ccccc2Cl)[nH]1
InChIKey: ALOWVBGCHHQIHK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 375.91, ALogP 4.4, HBA 5, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2cccc(Cl)c2)[nH]1
InChIKey: JKHYSSUZYRXJOO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 375.91, ALogP 4.4, HBA 5, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): Nc1ncnc2sc3c(c12)CCCC3
InChIKey: QXPQVUQBEBHHQP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 205.29, ALogP 2.15, HBA 4, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): Nc1ncnc2sc3c(c12)CCC3
InChIKey: VHROFEHOOFIVDR-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 191.26, ALogP 1.76, HBA 4, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): Nc1ncnc2sc3c(c12)CCCCC3
InChIKey: WKVBWBRXKVWYEO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 219.31, ALogP 2.54, HBA 4, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): Cc1nc(N)c2c3c(sc2n1)CCCC3
InChIKey: WVHVEKNMMTUUCR-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.31, ALogP 2.46, HBA 4, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): Nc1nc(S)nc2sc3c(c12)CCCCC3
InChIKey: JHPRORLRWKGJAY-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.38, ALogP 2.83, HBA 5, HBD 2, PSA 51.8, QED 0.43
Compound (SMILES): CSc1nc(N)c2c3c(sc2n1)CCC3
InChIKey: WDDBZCKBRCTSOZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.35, ALogP 2.48, HBA 5, HBD 1, PSA 51.8, QED 0.61
Compound (SMILES): Nc1nc(S)nc2sc3c(c12)CCCC3
InChIKey: BVCFRCXNYKHHCX-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.35, ALogP 2.44, HBA 5, HBD 2, PSA 51.8, QED 0.55
Compound (SMILES): Nc1nc(SCC(=O)O)nc2sc3c(c12)CCCC3
InChIKey: ZFXDDNGONAAPPZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.39, ALogP 2.33, HBA 6, HBD 2, PSA 89.1, QED 0.67
Compound (SMILES): Nc1nc(-c2cccs2)nc2sc3c(c12)CCCC3
InChIKey: UBNBVZCXKQTSLP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.41, ALogP 3.88, HBA 5, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): CSc1nc(N)c2c3c(sc2n1)CCCCC3
InChIKey: HNTYFPDRWSPGSQ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.41, ALogP 3.26, HBA 5, HBD 1, PSA 51.8, QED 0.49
Compound (SMILES): CNc1ncnc2sc3c(c12)CCCC3
InChIKey: YKMNGLGIQNNJHU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.31, ALogP 2.61, HBA 4, HBD 1, PSA 37.81, QED 0.8
Compound (SMILES): NCCNc1ncnc2sc3c(c12)CCCC3
InChIKey: WNXPRLHEOFLIFV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.35, ALogP 1.94, HBA 5, HBD 2, PSA 63.83, QED 0.87
Compound (SMILES): CC(Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1
InChIKey: XSCMNQGFHHGUOU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.44, ALogP 4.74, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): c1nc(N2CCCCC2)c2c3c(sc2n1)CCCC3
InChIKey: WUJLSKGQAUVXCX-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.4, ALogP 3.56, HBA 4, HBD 0, PSA 29.02, QED 0.8
Compound (SMILES): Nc1ncnc2sc3c(c12)CC1CC3C1
InChIKey: XEUBTTRVVBEFAF-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 217.3, ALogP 2.32, HBA 4, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): CC1CCc2c(sc3ncnc(N)c23)C1
InChIKey: OHTRNARYCIBLLU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 219.31, ALogP 2.4, HBA 4, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): CC1(C)CCc2sc3ncnc(N)c3c21
InChIKey: YLUHUQPDKGYXHV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 219.31, ALogP 2.5, HBA 4, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): CC1CCCc2sc3ncnc(N)c3c21
InChIKey: HHDQALFTQXKWNB-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 219.31, ALogP 2.71, HBA 4, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2ccc(Cl)cc2)[nH]1
InChIKey: ZGTXTQCWNZHCTO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 375.91, ALogP 4.4, HBA 5, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): N#Cc1ccccc1CSc1nc(SCc2ccccc2)nc(=O)[nH]1
InChIKey: YMOQXWZHWKGHDL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 366.47, ALogP 3.62, HBA 6, HBD 1, PSA 82.43, QED 0.67
Compound (SMILES): N#Cc1cccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)c1
InChIKey: NEENUNMYDGJESP-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 366.47, ALogP 3.62, HBA 6, HBD 1, PSA 82.43, QED 0.67
Compound (SMILES): N#Cc1ccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)cc1
InChIKey: VHKTYLGQJQSOME-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 366.47, ALogP 3.62, HBA 6, HBD 1, PSA 82.43, QED 0.67
Compound (SMILES): N#Cc1ccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)c(F)c1
InChIKey: BCEDZLYJBQQWGS-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 384.46, ALogP 3.76, HBA 6, HBD 1, PSA 82.43, QED 0.65
Compound (SMILES): CCCCSc1nc(SCc2ccccc2)nc(=O)[nH]1
InChIKey: IMALCLCDDAKRLE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 70600 nM (pChEMBL 4.150000095367432)
Descriptors: MW 307.44, ALogP 3.35, HBA 5, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCC2CCC2)[nH]1
InChIKey: OLYLJSVMJFEUDR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 34130 nM (pChEMBL 4.46999979019165)
Descriptors: MW 319.46, ALogP 3.35, HBA 5, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCC2CCCC2)[nH]1
InChIKey: VMGDMEVHQBABGF-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 23030 nM (pChEMBL 4.639999866485596)
Descriptors: MW 333.48, ALogP 3.74, HBA 5, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCC2CCCCC2)[nH]1
InChIKey: BJVWXGYDDZAXIF-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 347.51, ALogP 4.13, HBA 5, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): COC(=O)CN1C(C)=Nc2ccc(Br)cc2C1c1ccccc1
InChIKey: ZWSKQYINLNUCMK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 373.25, ALogP 4.08, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCNC(=O)c1ccco1
InChIKey: IPLMZBHGWQTVKV-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Mixed type inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 393.87, ALogP 4.82, HBA 4, HBD 1, PSA 57.84, QED 0.68
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN1CCN(C(=O)CN(C)C)CC1
InChIKey: FPYXGFFQMKFPNO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Mixed type inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 454.02, ALogP 3.5, HBA 5, HBD 0, PSA 42.39, QED 0.67
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccc(C)cc2)N1CCCN(C)C
InChIKey: RZVYHDCYMAMDJY-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 355.91, ALogP 5.06, HBA 3, HBD 0, PSA 18.84, QED 0.75
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SCc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2I)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: VCOQYWMIQYBNBE-VZWAGXQNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by CO2 hydration based stopped flow assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 726.52, ALogP 0.84, HBA 15, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SCc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2I)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: VCOQYWMIQYBNBE-MKQKURRLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by CO2 hydration based stopped flow assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 726.52, ALogP 0.84, HBA 15, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CS[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2I)cc1
InChIKey: CZVKAYMSJPPWDL-KDBYPZKRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by CO2 hydration based stopped flow assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 558.38, ALogP -1.45, HBA 11, HBD 5, PSA 181.02, QED 0.26
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2I)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: HUUOHQDOELKFLT-VZWAGXQNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by CO2 hydration based stopped flow assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 758.52, ALogP -0.48, HBA 16, HBD 1, PSA 239.44, QED 0.18
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2I)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: HUUOHQDOELKFLT-MKQKURRLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by CO2 hydration based stopped flow assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 758.52, ALogP -0.48, HBA 16, HBD 1, PSA 239.44, QED 0.18
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2I)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: HXUANUCGSZCMIN-ZCNBPVIYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by CO2 hydration based stopped flow assay
Measurement: Ki = 99.6 nM (pChEMBL 7)
Descriptors: MW 1046.77
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: PZAADDBETNQQNV-ATUSIUITSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by CO2 hydration based stopped flow assay
Measurement: Ki = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 920.88, ALogP -1.55, HBA 24, HBD 1, PSA 336.8, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CS[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2I)cc1
InChIKey: CZVKAYMSJPPWDL-VVSAWPALSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by CO2 hydration based stopped flow assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 558.38, ALogP -1.45, HBA 11, HBD 5, PSA 181.02, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CS(=O)(=O)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2I)cc1
InChIKey: UYXLZMVGWJAFCL-VVSAWPALSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by CO2 hydration based stopped flow assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 590.37, ALogP -2.77, HBA 12, HBD 5, PSA 215.16, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CS(=O)(=O)[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2I)cc1
InChIKey: UYXLZMVGWJAFCL-KDBYPZKRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by CO2 hydration based stopped flow assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 590.37, ALogP -2.77, HBA 12, HBD 5, PSA 215.16, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CS(=O)(=O)[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)c2I)cc1
InChIKey: MDOLOCZTJCAHOL-VDKXHGCISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by CO2 hydration based stopped flow assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 752.52, ALogP -4.94, HBA 17, HBD 8, PSA 294.31, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CS(=O)(=O)[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: PTBCKYJNVBXVED-OHQXVXRSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by CO2 hydration based stopped flow assay
Measurement: Ki = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 626.62, ALogP -5.55, HBA 17, HBD 8, PSA 294.31, QED 0.13
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SCc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C#CCO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: FJPVNBVAUQVIBQ-RTJMFUJLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by CO2 hydration based stopped flow assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 654.68, ALogP -0.43, HBA 16, HBD 2, PSA 225.53, QED 0.19
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SCc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C#CCO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: FJPVNBVAUQVIBQ-CAKRBILKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by CO2 hydration based stopped flow assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 654.68, ALogP -0.43, HBA 16, HBD 2, PSA 225.53, QED 0.19
Compound (SMILES): O=C(O)COc1ncnc2cc(-c3ccc(Cl)cc3)sc12
InChIKey: KGLQMZWSWMDATD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.76, ALogP 3.48, HBA 5, HBD 1, PSA 72.31, QED 0.8
Compound (SMILES): O=C(O)COc1ncnc2cc(-c3ccc4[nH]ncc4c3)sc12
InChIKey: IWDISKBCTNXZQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Binding affinity to STK17A (unknown origin) by KINOMEscan scanMAX assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 326.34, ALogP 2.7, HBA 6, HBD 2, PSA 100.99, QED 0.6
Compound (SMILES): Fc1cccc(F)c1-n1nc(OC2CCNCC2)c2ccccc21
InChIKey: DVDGHCLLWLHYLG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET receptor
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 329.35, ALogP 3.43, HBA 4, HBD 1, PSA 39.08, QED 0.8
Compound (SMILES): Oc1cccc(F)c1-n1nc(OC2CCNCC2)c2c1CCCC2
InChIKey: ITXRGZRPRZJEGV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 331.39, ALogP 2.73, HBA 5, HBD 2, PSA 59.31, QED 0.91
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCCCCCCCCN3CCC(Oc4nn(-c5c(O)cccc5F)c5c4CCCC5)CC3)ccc(O)c2[nH]1
InChIKey: MWNIKTJZFRMVQT-UMSFTDKQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP production
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 675.85, ALogP 6.04, HBA 9, HBD 5, PSA 135.87, QED 0.09
Compound (SMILES): CSc1nc(Nc2cccc(Cl)c2)c2cnn(CCc3ccccc3)c2n1
InChIKey: YQKKZNSKOPPFHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition human recombinant HcK using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 395.92, ALogP 5.19, HBA 6, HBD 1, PSA 55.63, QED 0.36
Compound (SMILES): CSc1nc(NCc2ccccc2F)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: UJKRVNQXSJVFMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition human recombinant Abl using Abtide peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 407.52, ALogP 5.1, HBA 6, HBD 1, PSA 55.63, QED 0.34
Compound (SMILES): CSc1nc(NCc2ccc(F)cc2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: LKSDTUSIVJELJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition human recombinant Abl using Abtide peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 407.52, ALogP 5.1, HBA 6, HBD 1, PSA 55.63, QED 0.34
Compound (SMILES): CSc1nc(NCc2ccccc2Cl)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: LZNGDDGHDNTMEN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition human recombinant Abl using Abtide peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 423.97, ALogP 5.62, HBA 6, HBD 1, PSA 55.63, QED 0.31
Compound (SMILES): CSc1nc(Nc2ccccc2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: WFMZQMTTZLWZQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition human recombinant HcK using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 375.5, ALogP 5.1, HBA 6, HBD 1, PSA 55.63, QED 0.38
Compound (SMILES): CSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: RUGWEHSJQOJATO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition human recombinant HcK using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.95, ALogP 5.75, HBA 6, HBD 1, PSA 55.63, QED 0.32
Compound (SMILES): CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: JSXXDWHFXXQDDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition human recombinant Abl using Abtide peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 454.4, ALogP 5.86, HBA 6, HBD 1, PSA 55.63, QED 0.29
Compound (SMILES): Fc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1
InChIKey: OBXCVSNLDISGTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition human recombinant Abl using Abtide peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 347.4, ALogP 3.82, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3ccc(Cl)cc3)sc12
InChIKey: CEXPQBKAAZOSJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 336.83, ALogP 4.19, HBA 5, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: TWQVHRFBPFODIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by Kinase seeker split luciferase assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 327.39, ALogP 3.41, HBA 6, HBD 1, PSA 86.87, QED 0.58
Compound (SMILES): CSc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: KJCQGDBVLKOAHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Binding affinity to STK17A (unknown origin) by KINOMEscan scanMAX assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 348.47, ALogP 4.26, HBA 6, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): NC(=O)c1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: MAUXTEABCSHUTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Binding affinity to STK17A (unknown origin) by KINOMEscan scanMAX assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 345.41, ALogP 2.63, HBA 6, HBD 2, PSA 106.17, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: NHXNHCQTGVIMIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by Kinase seeker split luciferase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 359.43, ALogP 3.49, HBA 6, HBD 2, PSA 92.18, QED 0.54
Compound (SMILES): Cc1cn2c(-c3cnn(C)c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1
InChIKey: NOZCRGDSMHYESX-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 450.93, ALogP 2.88, HBA 8, HBD 2, PSA 92.38, QED 0.5
Compound (SMILES): CCc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1
InChIKey: FRJOVFNLSNXELB-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 450.93, ALogP 3.12, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1CCNCC1
InChIKey: VMDNBFPBHCDQLP-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 462.95, ALogP 3.44, HBA 7, HBD 3, PSA 103.24, QED 0.42
Compound (SMILES): CCOc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sc1C(=O)N1CCCC(C)C1
InChIKey: HCVSOJQZDUYODJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 465.58, ALogP 4.5, HBA 8, HBD 2, PSA 100.44, QED 0.43
Compound (SMILES): CCC1(CCCCN2CCN(c3cccc(F)c3)CC2)C(=O)Nc2ccccc21
InChIKey: AWGFZNMQYCSMBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat frontal cortex membrane after 45 mins by scintillation counting
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 395.52, ALogP 4.42, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): CCC1(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)Nc2ccccc21
InChIKey: XYUHOLLIDTYVJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat frontal cortex membrane after 45 mins by scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 445.53, ALogP 5.3, HBA 3, HBD 1, PSA 35.58, QED 0.59
Compound (SMILES): O=C1Nc2ccccc2C1CCCCN1CCN(c2ccccn2)CC1
InChIKey: AHJOSYULWRUECL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat frontal cortex membrane after 45 mins by scintillation counting
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 350.47, ALogP 3.11, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): CCC1(CCCCN2CCN(c3ccccn3)CC2)C(=O)Nc2ccccc21
InChIKey: GJFQGLPQMKBZRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat frontal cortex membrane after 45 mins by scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 378.52, ALogP 3.67, HBA 4, HBD 1, PSA 48.47, QED 0.75
Compound (SMILES): O=C1Nc2cc(F)ccc2C1CCCCN1CCN(c2ccccn2)CC1
InChIKey: NDEQQLAZHRZSEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat frontal cortex membrane after 45 mins by scintillation counting
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 368.46, ALogP 3.25, HBA 4, HBD 1, PSA 48.47, QED 0.8
Compound (SMILES): O=C1Nc2ccccc2C1CCCCN1CC=C(c2cccc(C(F)(F)F)c2)CC1
InChIKey: GIIZJZBEFPZVKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat frontal cortex membrane after 45 mins by scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 414.47, ALogP 5.7, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C1Nc2ccc(F)cc2C1CCCCN1CC=C(c2cccc(C(F)(F)F)c2)CC1
InChIKey: AFFLRZAJRVFCHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat frontal cortex membrane after 45 mins by scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 432.46, ALogP 5.84, HBA 2, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): CCC1(CCCCN2CC=C(c3cccc(Cl)c3)CC2)C(=O)Nc2ccc(F)cc21
InChIKey: OLERFZUAPKZXLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat frontal cortex membrane after 45 mins by scintillation counting
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 426.96, ALogP 6.04, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccnc(N3CCNCC3)c2)n1
InChIKey: IXGIDKKCSASRGG-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 375.44, ALogP 1.98, HBA 8, HBD 3, PSA 99.06, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cncc(N3CCNCC3)c2)n1
InChIKey: ICCDFAGRWOXVCU-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 375.44, ALogP 1.98, HBA 8, HBD 3, PSA 99.06, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(O)CC3)cs2)n1
InChIKey: LJTRBJOMHDXLSB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 409.52, ALogP 3.19, HBA 8, HBD 3, PSA 94.37, QED 0.47
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)cc2)n1
InChIKey: JNAHXDJEKAMVMC-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 402.46, ALogP 2.22, HBA 7, HBD 3, PSA 103.24, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(F)c2)n1
InChIKey: DONQOOXVVSQFSF-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.45, ALogP 2.36, HBA 7, HBD 3, PSA 103.24, QED 0.47
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(C(F)(F)F)c2)n1
InChIKey: TYNGHODBFDMDKR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 470.46, ALogP 3.24, HBA 7, HBD 3, PSA 103.24, QED 0.42
Compound (SMILES): COc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)ccc1C(=O)N1CCNCC1
InChIKey: JFIZOYQARFPKTF-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 432.49, ALogP 2.23, HBA 8, HBD 3, PSA 112.47, QED 0.44
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(C3CC3)c2)n1
InChIKey: KOLMPPLMZOKCEL-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 442.53, ALogP 3.09, HBA 7, HBD 3, PSA 103.24, QED 0.44
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCN(C)CC3)c(Cl)c2)n1
InChIKey: IUNPJGYYFGSTCM-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 450.93, ALogP 3.21, HBA 7, HBD 2, PSA 94.45, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)n1
InChIKey: SOSOLYMLXUWXON-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 450.89, ALogP 2.4, HBA 7, HBD 3, PSA 120.31, QED 0.44
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)cc2Cl)CC1
InChIKey: OCYFBSQTNFAMNM-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 478.94, ALogP 3.13, HBA 7, HBD 2, PSA 111.52, QED 0.47
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCN(CCO)CC3)c(Cl)c2)n1
InChIKey: YOVKYRMUJHFQPP-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 480.96, ALogP 2.57, HBA 8, HBD 3, PSA 114.68, QED 0.39
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCCCC3)c(Cl)c2)n1
InChIKey: DCOAVQONBATLSC-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 435.92, ALogP 4.45, HBA 6, HBD 2, PSA 91.21, QED 0.49
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCOCC3)c(Cl)c2)n1
InChIKey: AXMMFQYWZDPEFR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 437.89, ALogP 3.3, HBA 7, HBD 2, PSA 100.44, QED 0.51
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCC(O)CC3)c(Cl)c2)n1
InChIKey: OIORSNDOGCDLLG-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 451.92, ALogP 3.42, HBA 7, HBD 3, PSA 111.44, QED 0.44