lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21
InChIKey: FLTYDFYSVZBKOB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ9
Assay: Inhibition of MMP17 catalytic domain
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.46, ALogP 3.04, HBA 5, HBD 1, PSA 81.3, QED 0.51
Compound (SMILES): CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: HJNKYGBTSGQBDU-HOCLYGCPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 2045 nM (pChEMBL 5.690000057220459)
Descriptors: MW 441.45, ALogP 1.35, HBA 6, HBD 2, PSA 89.01, QED 0.54
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Protein mono-ADP-ribosyltransferase PARP12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0J9
Assay: Inhibition of recombinant human His6-tagged PARP12 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1
InChIKey: LCBAQTCTQXHTJG-ZETCQYMHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 275.29, ALogP 1.24, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Binding constant for ZAK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
InChIKey: RZFRGTCAMDRPMQ-BGPOSVGRSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.44, ALogP 3.96, HBA 7, HBD 2, PSA 94.45, QED 0.69
Compound (SMILES): Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21
InChIKey: FLTYDFYSVZBKOB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.46, ALogP 3.04, HBA 5, HBD 1, PSA 81.3, QED 0.51
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of Rsk2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of recombinant human His6-tagged PARP10 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1
InChIKey: LCBAQTCTQXHTJG-ZETCQYMHSA-N
Target: Serine/threonine-protein kinase Nek6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC98
Assay: Inhibition of NEK6
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 275.29, ALogP 1.24, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding constant for ZAP70 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
InChIKey: RZFRGTCAMDRPMQ-BGPOSVGRSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.44, ALogP 3.96, HBA 7, HBD 2, PSA 94.45, QED 0.69
Compound (SMILES): Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21
InChIKey: FLTYDFYSVZBKOB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.46, ALogP 3.04, HBA 5, HBD 1, PSA 81.3, QED 0.51
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of Rsk3
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant human His6-tagged PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1
InChIKey: LCBAQTCTQXHTJG-ZETCQYMHSA-N
Target: Serine/threonine-protein kinase NIM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IY84
Assay: Inhibition of NIM1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 275.29, ALogP 1.24, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P22694
Assay: Binding constant for full-length PKAC-beta
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
InChIKey: RZFRGTCAMDRPMQ-BGPOSVGRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.44, ALogP 3.96, HBA 7, HBD 2, PSA 94.45, QED 0.69
Compound (SMILES): Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21
InChIKey: FLTYDFYSVZBKOB-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.46, ALogP 3.04, HBA 5, HBD 1, PSA 81.3, QED 0.51
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA5
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1
InChIKey: LCBAQTCTQXHTJG-ZETCQYMHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 275.29, ALogP 1.24, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: Binding constant for full-length PRKX
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
InChIKey: RZFRGTCAMDRPMQ-BGPOSVGRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.44, ALogP 3.96, HBA 7, HBD 2, PSA 94.45, QED 0.69
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human TNKS1 ADP-ribosyltransferase/sterile alpha motif domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 10740 nM (pChEMBL 4.96999979019165)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1
InChIKey: LCBAQTCTQXHTJG-ZETCQYMHSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 275.29, ALogP 1.24, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Binding constant for full-length PTK2B
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
InChIKey: RZFRGTCAMDRPMQ-BGPOSVGRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.44, ALogP 3.96, HBA 7, HBD 2, PSA 94.45, QED 0.69
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl Q252H mutant
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of recombinant human His6-tagged PARP4 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1
InChIKey: LCBAQTCTQXHTJG-ZETCQYMHSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 275.29, ALogP 1.24, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BRS2
Assay: Binding constant for full-length RIOK1
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
InChIKey: RZFRGTCAMDRPMQ-BGPOSVGRSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.44, ALogP 3.96, HBA 7, HBD 2, PSA 94.45, QED 0.69
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full length recombinant human His6-tagged PARP3 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1
InChIKey: LCBAQTCTQXHTJG-ZETCQYMHSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of P38beta
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 275.29, ALogP 1.24, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Binding constant for full-length CLK3
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
InChIKey: RZFRGTCAMDRPMQ-BGPOSVGRSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.44, ALogP 3.96, HBA 7, HBD 2, PSA 94.45, QED 0.69
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human His6-tagged PARP2 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1
InChIKey: LCBAQTCTQXHTJG-ZETCQYMHSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 275.29, ALogP 1.24, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Binding constant for full-length CSK
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
InChIKey: RZFRGTCAMDRPMQ-BGPOSVGRSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.44, ALogP 3.96, HBA 7, HBD 2, PSA 94.45, QED 0.69
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 V561M mutant
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of full length recombinant human His6-tagged PARP2 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1
InChIKey: LCBAQTCTQXHTJG-ZETCQYMHSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 275.29, ALogP 1.24, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N752
Assay: Binding constant for full-length CSNK1A1L
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
InChIKey: RZFRGTCAMDRPMQ-BGPOSVGRSA-N
Target: UDP-galactopyranose mutase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIQ1
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterium tuberculosis UDP-galactopyranose mutase (UGM) enzyme Measured in Biochemical System Using Plate Reader - 2105-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504439]
Measurement: AC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 412.44, ALogP 3.96, HBA 7, HBD 2, PSA 94.45, QED 0.69
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human His6-tagged PARP1 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1
InChIKey: LCBAQTCTQXHTJG-ZETCQYMHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 275.29, ALogP 1.24, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Binding constant for full-length CSNK1D
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
InChIKey: RZFRGTCAMDRPMQ-BGPOSVGRSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 412.44, ALogP 3.96, HBA 7, HBD 2, PSA 94.45, QED 0.69
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ZAK
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human His6-tagged PARP1 C-3-zinc finger domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1
InChIKey: LCBAQTCTQXHTJG-ZETCQYMHSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 275.29, ALogP 1.24, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Binding constant for full-length CSNK1E
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
InChIKey: RZFRGTCAMDRPMQ-BGPOSVGRSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  86630 nM (pChEMBL 4.061999797821045)
Descriptors: MW 412.44, ALogP 3.96, HBA 7, HBD 2, PSA 94.45, QED 0.69
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Srms (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3Y6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRMS
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length recombinant human His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1
InChIKey: LCBAQTCTQXHTJG-ZETCQYMHSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Inhibition of STLK2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 275.29, ALogP 1.24, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Binding constant for full-length CSNK1G2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of recombinant human His6-tagged PARP4 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1
InChIKey: LCBAQTCTQXHTJG-ZETCQYMHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AUR1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 275.29, ALogP 1.24, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: Binding constant for full-length CSNK1G3
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha D842V mutant
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human TNKS1 ADP-ribosyltransferase/sterile alpha motif domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Binding constant for TIE2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKI8
Assay: Binding constant for TLK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKCmu
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant human His6-tagged PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Binding constant for TLK2 kinase domain
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LYN
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: Inhibition of Rsk4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of recombinant human His6-tagged PARP10 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Binding constant for TNIK kinase domain
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC T341M mutant
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Protein mono-ADP-ribosyltransferase PARP12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0J9
Assay: Inhibition of recombinant human His6-tagged PARP12 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Binding constant for TNK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding constant for TRKA kinase domain
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using sheared DNA as substrate measured after 1 hr in presence of NAD+
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Binding constant for TRKB kinase domain
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to Jak2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74