lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(C2CCCC2)cccc1O
InChIKey: GWRCCABSMRGDID-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition Assay: Key enzyme kinetic parameters for one class I HDAC (HDAC8) and one class Ha HDAC (HDAC4) were determined using commercially available human recombinant HDAC enzymes (BPS Bioscience, San Diego, Calif.) and fluorogenic HDAC assay kits (BPS Bioscience). Kinetic parameters were determined by performing HDAC activity assays at varied concentrations of the HDAC substrate according to the manufacturer's protocol. Assay data were analyzed via non-linear regression (GraphPad Software, Inc., CA). Inhibition assays were used to determine the half maximal inhibitory concentration, IC50, for tropolone analogs in HDAC8 and HDAC6. The potent hydroxamic acid HDAC inhibitor, Trichostatin A (TSA), provided in the assay kit, served as a control for the assays. IC50 values for the tropolone analogs were converted to inhibition constants, Ki, for each of the inhibitors using the KM value in accordance with the techniques previously described by Cheng and Prusoff.
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 190.24, ALogP 2.41, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: AVNAVTDFGHCMQE-UJKQEGAGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 448.91, ALogP 5.36, HBA 5, HBD 2, PSA 100.99, QED 0.43
Compound (SMILES): O=C(O)[C@H]1CC[C@H](Oc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: AVNAVTDFGHCMQE-PPUGGXLSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 448.91, ALogP 5.36, HBA 5, HBD 2, PSA 100.99, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCC(=O)NO)c1
InChIKey: SJKCAVNLLOXGJL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using fluorogenic peptide from p53 residues (379 to 382) (RHKK(Ac)) as substrate by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 517.98, ALogP 4.04, HBA 10, HBD 3, PSA 149.66, QED 0.15
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@@H]3CCc4ccccc43)C2=O)cc(OC)c1
InChIKey: VUCMAAXWLOSQPX-VAVYLYDRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor (unknown origin) by NH Pro assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 500.55, ALogP 3.97, HBA 6, HBD 1, PSA 94.17, QED 0.47
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccc(F)cc2)(C(=O)NCc2ccc(Cl)c(Cl)c2)C1=O
InChIKey: SHDQDQHJLOHYOY-PVPMGCCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor (unknown origin) by NH Pro assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 533.36, ALogP 5.61, HBA 4, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)CS2)cc1
InChIKey: SMTXKVURUPJKNQ-OAQYLSRUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: DMKHBMNHLWJUQI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 321.34, ALogP 2.27, HBA 6, HBD 3, PSA 100.03, QED 0.49
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: CZFUYZPXZGGWKC-SRQUHQSVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc(/C=C4/C(=O)Nc5ccccc54)ccc23)cc1
InChIKey: HCLJFCCORISDCX-NLUXTTPZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.52, ALogP 5.29, HBA 3, HBD 2, PSA 61.02, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(/C=C/c3n[nH]c4cc(/C=C5/C(=O)Nc6ccccc65)ccc34)cn2)CC1
InChIKey: FQWPBCFJZAKNEQ-CBVNATGFSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.56, ALogP 4.37, HBA 5, HBD 2, PSA 77.15, QED 0.44
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: GBUDRABUNBYJKG-WWAWLHJKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using CEC as substrate after 15 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 4.38, HBA 6, HBD 2, PSA 86.38, QED 0.4
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KMKSKJSSXJJATB-XUTHUYCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 729.92, ALogP 4.99, HBA 6, HBD 3, PSA 136.28, QED 0.2
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: IYBGKVVLPOWJSK-XUTHUYCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 747.91, ALogP 5.13, HBA 6, HBD 3, PSA 136.28, QED 0.19
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR kinase domain expressed in baculovirus/Sf21 system by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): O=c1c(O)ccccc1-c1ccccc1
InChIKey: MUSVYQMQNAIUDU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition Assay: Key enzyme kinetic parameters for one class I HDAC (HDAC8) and one class Ha HDAC (HDAC4) were determined using commercially available human recombinant HDAC enzymes (BPS Bioscience, San Diego, Calif.) and fluorogenic HDAC assay kits (BPS Bioscience). Kinetic parameters were determined by performing HDAC activity assays at varied concentrations of the HDAC substrate according to the manufacturer's protocol. Assay data were analyzed via non-linear regression (GraphPad Software, Inc., CA). Inhibition assays were used to determine the half maximal inhibitory concentration, IC50, for tropolone analogs in HDAC8 and HDAC6. The potent hydroxamic acid HDAC inhibitor, Trichostatin A (TSA), provided in the assay kit, served as a control for the assays. IC50 values for the tropolone analogs were converted to inhibition constants, Ki, for each of the inhibitors using the KM value in accordance with the techniques previously described by Cheng and Prusoff.
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 198.22, ALogP 2.42, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): O=c1c(O)ccccc1-c1ccc2ccccc2c1
InChIKey: ZAJVVUCLCLFUFW-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition Assay: Key enzyme kinetic parameters for one class I HDAC (HDAC8) and one class Ha HDAC (HDAC4) were determined using commercially available human recombinant HDAC enzymes (BPS Bioscience, San Diego, Calif.) and fluorogenic HDAC assay kits (BPS Bioscience). Kinetic parameters were determined by performing HDAC activity assays at varied concentrations of the HDAC substrate according to the manufacturer's protocol. Assay data were analyzed via non-linear regression (GraphPad Software, Inc., CA). Inhibition assays were used to determine the half maximal inhibitory concentration, IC50, for tropolone analogs in HDAC8 and HDAC6. The potent hydroxamic acid HDAC inhibitor, Trichostatin A (TSA), provided in the assay kit, served as a control for the assays. IC50 values for the tropolone analogs were converted to inhibition constants, Ki, for each of the inhibitors using the KM value in accordance with the techniques previously described by Cheng and Prusoff.
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 248.28, ALogP 3.57, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): COc1ccc(-c2ccccc(O)c2=O)cc1
InChIKey: QQFALFLKEBDAGL-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition Assay: Key enzyme kinetic parameters for one class I HDAC (HDAC8) and one class Ha HDAC (HDAC4) were determined using commercially available human recombinant HDAC enzymes (BPS Bioscience, San Diego, Calif.) and fluorogenic HDAC assay kits (BPS Bioscience). Kinetic parameters were determined by performing HDAC activity assays at varied concentrations of the HDAC substrate according to the manufacturer's protocol. Assay data were analyzed via non-linear regression (GraphPad Software, Inc., CA). Inhibition assays were used to determine the half maximal inhibitory concentration, IC50, for tropolone analogs in HDAC8 and HDAC6. The potent hydroxamic acid HDAC inhibitor, Trichostatin A (TSA), provided in the assay kit, served as a control for the assays. IC50 values for the tropolone analogs were converted to inhibition constants, Ki, for each of the inhibitors using the KM value in accordance with the techniques previously described by Cheng and Prusoff.
Measurement: Ki = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 228.25, ALogP 2.43, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): COc1ccc(OC)c(-c2ccccc(O)c2=O)c1
InChIKey: FJYSWTJLXWKKCF-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition Assay: Key enzyme kinetic parameters for one class I HDAC (HDAC8) and one class Ha HDAC (HDAC4) were determined using commercially available human recombinant HDAC enzymes (BPS Bioscience, San Diego, Calif.) and fluorogenic HDAC assay kits (BPS Bioscience). Kinetic parameters were determined by performing HDAC activity assays at varied concentrations of the HDAC substrate according to the manufacturer's protocol. Assay data were analyzed via non-linear regression (GraphPad Software, Inc., CA). Inhibition assays were used to determine the half maximal inhibitory concentration, IC50, for tropolone analogs in HDAC8 and HDAC6. The potent hydroxamic acid HDAC inhibitor, Trichostatin A (TSA), provided in the assay kit, served as a control for the assays. IC50 values for the tropolone analogs were converted to inhibition constants, Ki, for each of the inhibitors using the KM value in accordance with the techniques previously described by Cheng and Prusoff.
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 258.27, ALogP 2.44, HBA 4, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): COc1ccc(-c2ccccc(O)c2=O)c(OC)c1OC
InChIKey: YTKNXWWUDKLVLK-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition Assay: Key enzyme kinetic parameters for one class I HDAC (HDAC8) and one class Ha HDAC (HDAC4) were determined using commercially available human recombinant HDAC enzymes (BPS Bioscience, San Diego, Calif.) and fluorogenic HDAC assay kits (BPS Bioscience). Kinetic parameters were determined by performing HDAC activity assays at varied concentrations of the HDAC substrate according to the manufacturer's protocol. Assay data were analyzed via non-linear regression (GraphPad Software, Inc., CA). Inhibition assays were used to determine the half maximal inhibitory concentration, IC50, for tropolone analogs in HDAC8 and HDAC6. The potent hydroxamic acid HDAC inhibitor, Trichostatin A (TSA), provided in the assay kit, served as a control for the assays. IC50 values for the tropolone analogs were converted to inhibition constants, Ki, for each of the inhibitors using the KM value in accordance with the techniques previously described by Cheng and Prusoff.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 288.3, ALogP 2.45, HBA 5, HBD 1, PSA 64.99, QED 0.94
Compound (SMILES): O=c1cc(-c2ccccc2)cccc1O
InChIKey: MAAPIYPCXMEMAV-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition Assay: Key enzyme kinetic parameters for one class I HDAC (HDAC8) and one class Ha HDAC (HDAC4) were determined using commercially available human recombinant HDAC enzymes (BPS Bioscience, San Diego, Calif.) and fluorogenic HDAC assay kits (BPS Bioscience). Kinetic parameters were determined by performing HDAC activity assays at varied concentrations of the HDAC substrate according to the manufacturer's protocol. Assay data were analyzed via non-linear regression (GraphPad Software, Inc., CA). Inhibition assays were used to determine the half maximal inhibitory concentration, IC50, for tropolone analogs in HDAC8 and HDAC6. The potent hydroxamic acid HDAC inhibitor, Trichostatin A (TSA), provided in the assay kit, served as a control for the assays. IC50 values for the tropolone analogs were converted to inhibition constants, Ki, for each of the inhibitors using the KM value in accordance with the techniques previously described by Cheng and Prusoff.
Measurement: Ki = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 198.22, ALogP 2.42, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): COc1ccc(OC)c(-c2cccc(O)c(=O)c2)c1
InChIKey: PRPHVLPFKCLRHC-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition Assay: Key enzyme kinetic parameters for one class I HDAC (HDAC8) and one class Ha HDAC (HDAC4) were determined using commercially available human recombinant HDAC enzymes (BPS Bioscience, San Diego, Calif.) and fluorogenic HDAC assay kits (BPS Bioscience). Kinetic parameters were determined by performing HDAC activity assays at varied concentrations of the HDAC substrate according to the manufacturer's protocol. Assay data were analyzed via non-linear regression (GraphPad Software, Inc., CA). Inhibition assays were used to determine the half maximal inhibitory concentration, IC50, for tropolone analogs in HDAC8 and HDAC6. The potent hydroxamic acid HDAC inhibitor, Trichostatin A (TSA), provided in the assay kit, served as a control for the assays. IC50 values for the tropolone analogs were converted to inhibition constants, Ki, for each of the inhibitors using the KM value in accordance with the techniques previously described by Cheng and Prusoff.
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 258.27, ALogP 2.44, HBA 4, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): CC(C)(C)c1cccc(O)c(=O)c1
InChIKey: YCJXIOAKVCHNQZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition Assay: Key enzyme kinetic parameters for one class I HDAC (HDAC8) and one class Ha HDAC (HDAC4) were determined using commercially available human recombinant HDAC enzymes (BPS Bioscience, San Diego, Calif.) and fluorogenic HDAC assay kits (BPS Bioscience). Kinetic parameters were determined by performing HDAC activity assays at varied concentrations of the HDAC substrate according to the manufacturer's protocol. Assay data were analyzed via non-linear regression (GraphPad Software, Inc., CA). Inhibition assays were used to determine the half maximal inhibitory concentration, IC50, for tropolone analogs in HDAC8 and HDAC6. The potent hydroxamic acid HDAC inhibitor, Trichostatin A (TSA), provided in the assay kit, served as a control for the assays. IC50 values for the tropolone analogs were converted to inhibition constants, Ki, for each of the inhibitors using the KM value in accordance with the techniques previously described by Cheng and Prusoff.
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 178.23, ALogP 2.05, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CCC(C)c1cccc(O)c(=O)c1
InChIKey: QSELYFLDJMFIRZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition Assay: Key enzyme kinetic parameters for one class I HDAC (HDAC8) and one class Ha HDAC (HDAC4) were determined using commercially available human recombinant HDAC enzymes (BPS Bioscience, San Diego, Calif.) and fluorogenic HDAC assay kits (BPS Bioscience). Kinetic parameters were determined by performing HDAC activity assays at varied concentrations of the HDAC substrate according to the manufacturer's protocol. Assay data were analyzed via non-linear regression (GraphPad Software, Inc., CA). Inhibition assays were used to determine the half maximal inhibitory concentration, IC50, for tropolone analogs in HDAC8 and HDAC6. The potent hydroxamic acid HDAC inhibitor, Trichostatin A (TSA), provided in the assay kit, served as a control for the assays. IC50 values for the tropolone analogs were converted to inhibition constants, Ki, for each of the inhibitors using the KM value in accordance with the techniques previously described by Cheng and Prusoff.
Measurement: Ki = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 178.23, ALogP 2.27, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): O=c1cc(C2CCCC2)cccc1O
InChIKey: GWRCCABSMRGDID-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition Assay: Key enzyme kinetic parameters for one class I HDAC (HDAC8) and one class Ha HDAC (HDAC4) were determined using commercially available human recombinant HDAC enzymes (BPS Bioscience, San Diego, Calif.) and fluorogenic HDAC assay kits (BPS Bioscience). Kinetic parameters were determined by performing HDAC activity assays at varied concentrations of the HDAC substrate according to the manufacturer's protocol. Assay data were analyzed via non-linear regression (GraphPad Software, Inc., CA). Inhibition assays were used to determine the half maximal inhibitory concentration, IC50, for tropolone analogs in HDAC8 and HDAC6. The potent hydroxamic acid HDAC inhibitor, Trichostatin A (TSA), provided in the assay kit, served as a control for the assays. IC50 values for the tropolone analogs were converted to inhibition constants, Ki, for each of the inhibitors using the KM value in accordance with the techniques previously described by Cheng and Prusoff.
Measurement: Ki = 6.64 nM (pChEMBL 8.180000305175781)
Descriptors: MW 190.24, ALogP 2.41, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCC(=O)NO)c1
InChIKey: SJKCAVNLLOXGJL-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate by fluorescence assay
Measurement: IC50 = 3982 nM (pChEMBL 5.400000095367432)
Descriptors: MW 517.98, ALogP 4.04, HBA 10, HBD 3, PSA 149.66, QED 0.15
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@@H]3CCc4ccccc43)C2=O)cc(OC)c1
InChIKey: VUCMAAXWLOSQPX-VAVYLYDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) by NH Pro assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 500.55, ALogP 3.97, HBA 6, HBD 1, PSA 94.17, QED 0.47
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccc(F)cc2)(C(=O)NCc2ccc(Cl)c(Cl)c2)C1=O
InChIKey: SHDQDQHJLOHYOY-PVPMGCCUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) by NH Pro assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 533.36, ALogP 5.61, HBA 4, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)CS2)cc1
InChIKey: SMTXKVURUPJKNQ-OAQYLSRUSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: CZFUYZPXZGGWKC-SRQUHQSVSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc(/C=C4/C(=O)Nc5ccccc54)ccc23)cc1
InChIKey: HCLJFCCORISDCX-NLUXTTPZSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.52, ALogP 5.29, HBA 3, HBD 2, PSA 61.02, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(/C=C/c3n[nH]c4cc(/C=C5/C(=O)Nc6ccccc65)ccc34)cn2)CC1
InChIKey: FQWPBCFJZAKNEQ-CBVNATGFSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 462.56, ALogP 4.37, HBA 5, HBD 2, PSA 77.15, QED 0.44
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: GBUDRABUNBYJKG-WWAWLHJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 10 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 4.38, HBA 6, HBD 2, PSA 86.38, QED 0.4
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KMKSKJSSXJJATB-XUTHUYCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 729.92, ALogP 4.99, HBA 6, HBD 3, PSA 136.28, QED 0.2
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: IYBGKVVLPOWJSK-XUTHUYCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: IC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 747.91, ALogP 5.13, HBA 6, HBD 3, PSA 136.28, QED 0.19
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of full-length HER2 phosphorylation transfected in in human MCF-7 cl.24 cells after 4 hrs by laser scanning fluorescence microplate cytometry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): O=c1c(O)ccccc1-c1ccccc1
InChIKey: MUSVYQMQNAIUDU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition Assay: Key enzyme kinetic parameters for one class I HDAC (HDAC8) and one class Ha HDAC (HDAC4) were determined using commercially available human recombinant HDAC enzymes (BPS Bioscience, San Diego, Calif.) and fluorogenic HDAC assay kits (BPS Bioscience). Kinetic parameters were determined by performing HDAC activity assays at varied concentrations of the HDAC substrate according to the manufacturer's protocol. Assay data were analyzed via non-linear regression (GraphPad Software, Inc., CA). Inhibition assays were used to determine the half maximal inhibitory concentration, IC50, for tropolone analogs in HDAC8 and HDAC6. The potent hydroxamic acid HDAC inhibitor, Trichostatin A (TSA), provided in the assay kit, served as a control for the assays. IC50 values for the tropolone analogs were converted to inhibition constants, Ki, for each of the inhibitors using the KM value in accordance with the techniques previously described by Cheng and Prusoff.
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 198.22, ALogP 2.42, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCC(=O)NO)c1
InChIKey: SJKCAVNLLOXGJL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic peptide from p53 residues (379 to 382) (RHKK(Ac)) as substrate by fluorescence assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 517.98, ALogP 4.04, HBA 10, HBD 3, PSA 149.66, QED 0.15
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@@H]3CCc4ccccc43)C2=O)cc(OC)c1
InChIKey: VUCMAAXWLOSQPX-VAVYLYDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) by NH Pro assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 500.55, ALogP 3.97, HBA 6, HBD 1, PSA 94.17, QED 0.47
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccc(F)cc2)(C(=O)NCc2ccc(Cl)c(Cl)c2)C1=O
InChIKey: SHDQDQHJLOHYOY-PVPMGCCUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) by NH Pro assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 533.36, ALogP 5.61, HBA 4, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)CS2)cc1
InChIKey: SMTXKVURUPJKNQ-OAQYLSRUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: CZFUYZPXZGGWKC-SRQUHQSVSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc(/C=C4/C(=O)Nc5ccccc54)ccc23)cc1
InChIKey: HCLJFCCORISDCX-NLUXTTPZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using MFC substrate after 45 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 420.52, ALogP 5.29, HBA 3, HBD 2, PSA 61.02, QED 0.43
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: GBUDRABUNBYJKG-WWAWLHJKSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 4.38, HBA 6, HBD 2, PSA 86.38, QED 0.4
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KMKSKJSSXJJATB-XUTHUYCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 729.92, ALogP 4.99, HBA 6, HBD 3, PSA 136.28, QED 0.2
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: IYBGKVVLPOWJSK-XUTHUYCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 747.91, ALogP 5.13, HBA 6, HBD 3, PSA 136.28, QED 0.19
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 kinase domain expressed in baculovirus/Sf21 system by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCC(=O)NO)c1
InChIKey: SJKCAVNLLOXGJL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by Fluor de Lys based assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 517.98, ALogP 4.04, HBA 10, HBD 3, PSA 149.66, QED 0.15
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@@H]3CCc4ccccc43)C2=O)cc(OC)c1
InChIKey: VUCMAAXWLOSQPX-VAVYLYDRSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 500.55, ALogP 3.97, HBA 6, HBD 1, PSA 94.17, QED 0.47
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccc(F)cc2)(C(=O)NCc2ccc(Cl)c(Cl)c2)C1=O
InChIKey: SHDQDQHJLOHYOY-PVPMGCCUSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 533.36, ALogP 5.61, HBA 4, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: CZFUYZPXZGGWKC-SRQUHQSVSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc(/C=C4/C(=O)Nc5ccccc54)ccc23)cc1
InChIKey: HCLJFCCORISDCX-NLUXTTPZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 420.52, ALogP 5.29, HBA 3, HBD 2, PSA 61.02, QED 0.43
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: GBUDRABUNBYJKG-WWAWLHJKSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 4.38, HBA 6, HBD 2, PSA 86.38, QED 0.4
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR phosphorylation in human KB cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCC(=O)NO)c1
InChIKey: SJKCAVNLLOXGJL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin) after 10 mins by fluorimetric assay
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 517.98, ALogP 4.04, HBA 10, HBD 3, PSA 149.66, QED 0.15
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: CZFUYZPXZGGWKC-SRQUHQSVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc(/C=C4/C(=O)Nc5ccccc54)ccc23)cc1
InChIKey: HCLJFCCORISDCX-NLUXTTPZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 420.52, ALogP 5.29, HBA 3, HBD 2, PSA 61.02, QED 0.43
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: GBUDRABUNBYJKG-WWAWLHJKSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 4.38, HBA 6, HBD 2, PSA 86.38, QED 0.4
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCC(=O)NO)c1
InChIKey: SJKCAVNLLOXGJL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)AMCA as substrate after 30 mins by fluorescence assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 517.98, ALogP 4.04, HBA 10, HBD 3, PSA 149.66, QED 0.15
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: CZFUYZPXZGGWKC-SRQUHQSVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc(/C=C4/C(=O)Nc5ccccc54)ccc23)cc1
InChIKey: HCLJFCCORISDCX-NLUXTTPZSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in Escherichia coli incubated for 30 mins by ELISA method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.52, ALogP 5.29, HBA 3, HBD 2, PSA 61.02, QED 0.43
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: GBUDRABUNBYJKG-WWAWLHJKSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 492.58, ALogP 4.38, HBA 6, HBD 2, PSA 86.38, QED 0.4
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCC(=O)NO)c1
InChIKey: SJKCAVNLLOXGJL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic peptide from p53 residues (379 to 382) (RHKK(Ac)) as substrate by fluorescence assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 517.98, ALogP 4.04, HBA 10, HBD 3, PSA 149.66, QED 0.15
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: CZFUYZPXZGGWKC-SRQUHQSVSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in Escherichia coli incubated for 30 mins by ELISA method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc(/C=C4/C(=O)Nc5ccccc54)ccc23)cc1
InChIKey: HCLJFCCORISDCX-NLUXTTPZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC substrate after 30 mins by fluorescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 420.52, ALogP 5.29, HBA 3, HBD 2, PSA 61.02, QED 0.43
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: GBUDRABUNBYJKG-WWAWLHJKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using MFC substrate after 30 mins by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 492.58, ALogP 4.38, HBA 6, HBD 2, PSA 86.38, QED 0.4
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCC(=O)NO)c1
InChIKey: SJKCAVNLLOXGJL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin) by fluorescence assay
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 517.98, ALogP 4.04, HBA 10, HBD 3, PSA 149.66, QED 0.15
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: CZFUYZPXZGGWKC-SRQUHQSVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using AMMC substrate after 45 mins by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: GBUDRABUNBYJKG-WWAWLHJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using MFC substrate after 45 mins by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 492.58, ALogP 4.38, HBA 6, HBD 2, PSA 86.38, QED 0.4
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCC(=O)NO)c1
InChIKey: SJKCAVNLLOXGJL-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate by fluorescence assay
Measurement: IC50 = 3891 nM (pChEMBL 5.409999847412109)
Descriptors: MW 517.98, ALogP 4.04, HBA 10, HBD 3, PSA 149.66, QED 0.15
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: CZFUYZPXZGGWKC-SRQUHQSVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: GBUDRABUNBYJKG-WWAWLHJKSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in Escherichia coli incubated for 30 mins by ELISA method
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 492.58, ALogP 4.38, HBA 6, HBD 2, PSA 86.38, QED 0.4
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCC(=O)NO)c1
InChIKey: SJKCAVNLLOXGJL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic peptide from p53 residues (379 to 382) (RHKK(Ac)) as substrate by fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 517.98, ALogP 4.04, HBA 10, HBD 3, PSA 149.66, QED 0.15
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: CZFUYZPXZGGWKC-SRQUHQSVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: GBUDRABUNBYJKG-WWAWLHJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC substrate after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.58, ALogP 4.38, HBA 6, HBD 2, PSA 86.38, QED 0.4
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCC(=O)NO)c1
InChIKey: SJKCAVNLLOXGJL-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate by fluorescence assay
Measurement: IC50 = 13220 nM (pChEMBL 4.880000114440918)
Descriptors: MW 517.98, ALogP 4.04, HBA 10, HBD 3, PSA 149.66, QED 0.15
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: CZFUYZPXZGGWKC-SRQUHQSVSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: GBUDRABUNBYJKG-WWAWLHJKSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by Lanthascreen Eu Kinase binding assay
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 492.58, ALogP 4.38, HBA 6, HBD 2, PSA 86.38, QED 0.4
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54