lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1
InChIKey: RLKNKLPRFIBHAS-KRWDZBQOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 342.49, ALogP 2.71, HBA 3, HBD 1, PSA 38.82, QED 0.91
Compound (SMILES): CCN1CCO[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: GRFCHFVLEURDEF-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.34, ALogP 2.86, HBA 4, HBD 1, PSA 48.05, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@H]2CN(C3CC3)CCO2)CC1
InChIKey: IXACLKNSEGSKGF-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.35, ALogP 3.01, HBA 4, HBD 1, PSA 48.05, QED 0.82
Compound (SMILES): CC(C)N1CCO[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: ZNBMAQXAVPNARC-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.37, ALogP 3.25, HBA 4, HBD 1, PSA 48.05, QED 0.82
Compound (SMILES): CCN1CCNC(CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: LYVSDTIOGHBKGO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.35, ALogP 2.44, HBA 4, HBD 2, PSA 50.85, QED 0.82
Compound (SMILES): CC(C)N1CCN[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: JLIQXCXVUXMOQX-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 414.38, ALogP 2.83, HBA 4, HBD 2, PSA 50.85, QED 0.8
Compound (SMILES): CCN1CCC[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: USNLEYVXXNQTEL-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.35, ALogP 3.4, HBA 3, HBD 1, PSA 55.89, QED 0.83
Compound (SMILES): CCN1CCOC(C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: NMHTYHFKNNSTEZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.32, ALogP 2.39, HBA 4, HBD 1, PSA 65.12, QED 0.82
Compound (SMILES): CCN1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: ZROZNHFYOJBHID-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.34, ALogP 1.96, HBA 4, HBD 2, PSA 67.92, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)[C@H]2CN(C3CC3)CCN2)CC1
InChIKey: GZJSBOQLHKXVLJ-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 426.35, ALogP 2.11, HBA 4, HBD 2, PSA 67.92, QED 0.78
Compound (SMILES): CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: OOGWCCRYNCAIBK-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 428.36, ALogP 2.35, HBA 4, HBD 2, PSA 67.92, QED 0.78
Compound (SMILES): CN1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: AGOIHCOCOBMQTP-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.31, ALogP 1.57, HBA 4, HBD 2, PSA 67.92, QED 0.79
Compound (SMILES): CN1CCN(C)C(C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: FFSBKRCHCOOLJT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 414.34, ALogP 1.92, HBA 4, HBD 1, PSA 59.13, QED 0.8
Compound (SMILES): NC1CCC(Cn2nc(-c3ccccc3)c3cnc(NCCCc4ccccc4)nc32)CC1
InChIKey: SSWDFFYWXHKOMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition Assay: The ectopic expression of Mer receptor tyrosine kinase (Mer) has been identified as a tumor cell survival gene product in Acute Lymphoblastic Leukemia (ALL) cells and a potential cause of ALL chemoresistance. Hence, we investigated whether the development of small molecule Mer inhibitors was possible.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 440.6, ALogP 5.06, HBA 6, HBD 2, PSA 81.65, QED 0.37
Compound (SMILES): CNc1ncc2c(-c3ccc(-c4ccccc4)cc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: UOYIIWVJEPEEOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 412.54, ALogP 4.72, HBA 6, HBD 2, PSA 81.65, QED 0.5
Compound (SMILES): CNc1ncc2c(-c3cccnc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: RJSUQBZTJGZMTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 337.43, ALogP 2.45, HBA 7, HBD 2, PSA 94.54, QED 0.76
Compound (SMILES): CNc1ncc2c(-c3ccc(F)nc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: ADELQQCPARGKLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition Assay: The ectopic expression of Mer receptor tyrosine kinase (Mer) has been identified as a tumor cell survival gene product in Acute Lymphoblastic Leukemia (ALL) cells and a potential cause of ALL chemoresistance. Hence, we investigated whether the development of small molecule Mer inhibitors was possible.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 355.42, ALogP 2.59, HBA 7, HBD 2, PSA 94.54, QED 0.7
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: ISZNFBSZRWOLFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition Assay: The ectopic expression of Mer receptor tyrosine kinase (Mer) has been identified as a tumor cell survival gene product in Acute Lymphoblastic Leukemia (ALL) cells and a potential cause of ALL chemoresistance. Hence, we investigated whether the development of small molecule Mer inhibitors was possible.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 421.55, ALogP 1.86, HBA 9, HBD 3, PSA 109.81, QED 0.57
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)cc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: ZICDFYRPBWSYAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.57, ALogP 2.46, HBA 8, HBD 3, PSA 96.92, QED 0.58
Compound (SMILES): CN(C)c1ncc2c(-c3ccccc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: KHEFYARXAMKJDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition Assay: The ectopic expression of Mer receptor tyrosine kinase (Mer) has been identified as a tumor cell survival gene product in Acute Lymphoblastic Leukemia (ALL) cells and a potential cause of ALL chemoresistance. Hence, we investigated whether the development of small molecule Mer inhibitors was possible.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.47, ALogP 3.08, HBA 6, HBD 1, PSA 72.86, QED 0.78
Compound (SMILES): CCCNc1ncc2c(-c3ccccc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: MQWWFFUKPGKZQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.5, ALogP 3.83, HBA 6, HBD 2, PSA 81.65, QED 0.69
Compound (SMILES): CCCCNc1ncc2c(-c3ccccc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: JHLDSSUQVZCRDO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition Assay: The ectopic expression of Mer receptor tyrosine kinase (Mer) has been identified as a tumor cell survival gene product in Acute Lymphoblastic Leukemia (ALL) cells and a potential cause of ALL chemoresistance. Hence, we investigated whether the development of small molecule Mer inhibitors was possible.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 378.52, ALogP 4.22, HBA 6, HBD 2, PSA 81.65, QED 0.6
Compound (SMILES): CCCCCNc1ncc2c(-c3ccccc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: JZBDNDJNPAVSSE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition Assay: The ectopic expression of Mer receptor tyrosine kinase (Mer) has been identified as a tumor cell survival gene product in Acute Lymphoblastic Leukemia (ALL) cells and a potential cause of ALL chemoresistance. Hence, we investigated whether the development of small molecule Mer inhibitors was possible.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 392.55, ALogP 4.61, HBA 6, HBD 2, PSA 81.65, QED 0.55
Compound (SMILES): CC(C)Nc1ncc2c(-c3ccccc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: DVHKNGCCUGNVQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 364.5, ALogP 3.83, HBA 6, HBD 2, PSA 81.65, QED 0.72
Compound (SMILES): NC1CCC(Cn2nc(-c3ccccc3)c3cnc(NC4CCC4)nc32)CC1
InChIKey: NKPYAWCAMKAQPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 376.51, ALogP 3.98, HBA 6, HBD 2, PSA 81.65, QED 0.7
Compound (SMILES): COCCNc1ncc2c(-c3ccccc3)nn(CC3CCC(N)CC3)c2n1
InChIKey: FWKPMQSKTCDKAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition Assay: The ectopic expression of Mer receptor tyrosine kinase (Mer) has been identified as a tumor cell survival gene product in Acute Lymphoblastic Leukemia (ALL) cells and a potential cause of ALL chemoresistance. Hence, we investigated whether the development of small molecule Mer inhibitors was possible.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 380.5, ALogP 3.07, HBA 7, HBD 2, PSA 90.88, QED 0.61
Compound (SMILES): NC1CCC(Cn2nc(-c3ccccc3)c3cnc(NCCCN4CCOCC4)nc32)CC1
InChIKey: BXLNUAFWSAKMDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition Assay: The ectopic expression of Mer receptor tyrosine kinase (Mer) has been identified as a tumor cell survival gene product in Acute Lymphoblastic Leukemia (ALL) cells and a potential cause of ALL chemoresistance. Hence, we investigated whether the development of small molecule Mer inhibitors was possible.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.6, ALogP 3.15, HBA 8, HBD 2, PSA 94.12, QED 0.51
Compound (SMILES): NC1CCC(Cn2nc(-c3ccccc3)c3cnc(NCc4ccccc4)nc32)CC1
InChIKey: GPXJRVLKUZJOES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition Assay: The ectopic expression of Mer receptor tyrosine kinase (Mer) has been identified as a tumor cell survival gene product in Acute Lymphoblastic Leukemia (ALL) cells and a potential cause of ALL chemoresistance. Hence, we investigated whether the development of small molecule Mer inhibitors was possible.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 412.54, ALogP 4.62, HBA 6, HBD 2, PSA 81.65, QED 0.48
Compound (SMILES): COc1ccc(CNc2ncc3c(-c4ccccc4)nn(CC4CCC(N)CC4)c3n2)cc1
InChIKey: RQLIPWFEJMTOJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition Assay: The ectopic expression of Mer receptor tyrosine kinase (Mer) has been identified as a tumor cell survival gene product in Acute Lymphoblastic Leukemia (ALL) cells and a potential cause of ALL chemoresistance. Hence, we investigated whether the development of small molecule Mer inhibitors was possible.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 442.57, ALogP 4.63, HBA 7, HBD 2, PSA 90.88, QED 0.43
Compound (SMILES): NC1CCC(Cn2nc(-c3ccccc3)c3cnc(NCCc4ccccc4)nc32)CC1
InChIKey: QJLMOARFSPIREY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.57, ALogP 4.67, HBA 6, HBD 2, PSA 81.65, QED 0.45
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(C[C@H]3CC[C@H](N)CC3)c2n1
InChIKey: YKSFAELRDYTAHZ-KESTWPANSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 463.63, ALogP 3.03, HBA 9, HBD 3, PSA 109.81, QED 0.44
Compound (SMILES): N[C@H]1CC[C@H](Cn2nc(-c3ccc(N4CCNCC4)nc3)c3cnc(NCCCc4ccccc4)nc32)CC1
InChIKey: DNXCFFPPWFGXKA-ALOJWSFFSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 525.71, ALogP 3.86, HBA 9, HBD 3, PSA 109.81, QED 0.28
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(N4CCNCC4)cc3)nn(C[C@H]3CC[C@H](N)CC3)c2n1
InChIKey: KSZDMKRJEQNXAQ-XUTJKUGGSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 462.65, ALogP 3.63, HBA 8, HBD 3, PSA 96.92, QED 0.44
Compound (SMILES): N[C@H]1CC[C@H](Cn2nc(-c3ccc(N4CCNCC4)cc3)c3cnc(NCCCc4ccccc4)nc32)CC1
InChIKey: FAOUZNFWHWLTIC-YOCNBXQISA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition Assay: The ectopic expression of Mer receptor tyrosine kinase (Mer) has been identified as a tumor cell survival gene product in Acute Lymphoblastic Leukemia (ALL) cells and a potential cause of ALL chemoresistance. Hence, we investigated whether the development of small molecule Mer inhibitors was possible.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 524.72, ALogP 4.47, HBA 8, HBD 3, PSA 96.92, QED 0.28
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(F)cc3)nn(C[C@H]3CC[C@H](N)CC3)c2n1
InChIKey: OGEBRHQLRGFBNV-RZDIXWSQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 396.51, ALogP 4.36, HBA 6, HBD 2, PSA 81.65, QED 0.58
Compound (SMILES): N[C@H]1CC[C@H](Cn2nc(-c3ccc(F)cc3)c3cnc(NCCCc4ccccc4)nc32)CC1
InChIKey: VXENEMCDVCFWGW-JKIUYZKVSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.59, ALogP 5.19, HBA 6, HBD 2, PSA 81.65, QED 0.36
Compound (SMILES): CCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: QNNLNKSZZMJQSG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 208.17, ALogP -0.27, HBA 4, HBD 2, PSA 95.93, QED 0.67
Compound (SMILES): Cc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: SCKMHIFMOPHIEI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 194.15, ALogP -0.52, HBA 4, HBD 2, PSA 95.93, QED 0.59
Compound (SMILES): CCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: WJTIXGUWJUNUKD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 222.2, ALogP 0.12, HBA 4, HBD 2, PSA 95.93, QED 0.75
Compound (SMILES): CCCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: HJPYUWOIOYQZJD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 236.23, ALogP 0.51, HBA 4, HBD 2, PSA 95.93, QED 0.81
Compound (SMILES): CC(C)c1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: HEHOHDSCHRFPOR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 222.2, ALogP 0.29, HBA 4, HBD 2, PSA 95.93, QED 0.72
Compound (SMILES): O=c1[nH]c(=O)c2c(C(F)(F)F)cc(=O)oc2[nH]1
InChIKey: NQKYKZWAKRTULC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.12, ALogP 0.19, HBA 4, HBD 2, PSA 95.93, QED 0.69
Compound (SMILES): O=c1[nH]c(=O)c2c(CC(F)(F)F)cc(=O)oc2[nH]1
InChIKey: IZMFRHHJANMFBN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 262.14, ALogP 0.27, HBA 4, HBD 2, PSA 95.93, QED 0.77
Compound (SMILES): O=c1[nH]c(=O)c2c(-c3ccccc3)cc(=O)oc2[nH]1
InChIKey: BREQCGFCJJGAMY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.22, ALogP 0.84, HBA 4, HBD 2, PSA 95.93, QED 0.67
Compound (SMILES): COC(=O)c1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: KLLIHTOOFDTYLF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.16, ALogP -1.04, HBA 6, HBD 2, PSA 122.23, QED 0.61
Compound (SMILES): CCOC(=O)Cc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: XUBRDABNROSMDT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 266.21, ALogP -0.72, HBA 6, HBD 2, PSA 122.23, QED 0.71
Compound (SMILES): O=c1[nH]c(=O)c2c(Cc3ccc(F)cc3)cc(=O)oc2[nH]1
InChIKey: JFXXMWZQPCVBSK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 288.23, ALogP 0.9, HBA 4, HBD 2, PSA 95.93, QED 0.73
Compound (SMILES): CC(O)c1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: RCZRJDNGUXJXRD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 224.17, ALogP -0.78, HBA 5, HBD 3, PSA 116.16, QED 0.59
Compound (SMILES): O=c1[nH]c(=O)c2c(CCCc3ccccc3)cc(=O)oc2[nH]1
InChIKey: UTGQMIPPJLXIPQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 298.3, ALogP 1.34, HBA 4, HBD 2, PSA 95.93, QED 0.76
Compound (SMILES): O=c1[nH]c(=O)c2c(CCCc3cccs3)cc(=O)oc2[nH]1
InChIKey: MUJYATJNYGSRNP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 304.33, ALogP 1.41, HBA 5, HBD 2, PSA 95.93, QED 0.76
Compound (SMILES): O=c1[nH]c(=O)c2c(CCc3cccs3)cc(=O)oc2[nH]1
InChIKey: AJGQQTCONOGWIG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 290.3, ALogP 1.02, HBA 5, HBD 2, PSA 95.93, QED 0.75
Compound (SMILES): CCCCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: AUIXOCKTXJWILY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 250.25, ALogP 0.9, HBA 4, HBD 2, PSA 95.93, QED 0.79
Compound (SMILES): CCCCCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: SPADLMGJKKWXEP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 264.28, ALogP 1.29, HBA 4, HBD 2, PSA 95.93, QED 0.8
Compound (SMILES): COCCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: MKPHBGCFEAUERN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 252.23, ALogP -0.25, HBA 5, HBD 2, PSA 105.16, QED 0.73
Compound (SMILES): CSCCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: JVMIBLASMUCCNE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 268.29, ALogP 0.47, HBA 5, HBD 2, PSA 95.93, QED 0.79
Compound (SMILES): CS(=O)(=O)CCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: PSDVWEKWYHDZAF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 300.29, ALogP -0.85, HBA 6, HBD 2, PSA 130.07, QED 0.76
Compound (SMILES): CCCC(C)c1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: LKVBYXGOUCGWST-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 250.25, ALogP 1.07, HBA 4, HBD 2, PSA 95.93, QED 0.85
Compound (SMILES): Cn1c(-c2ccnc(Nc3ccc(O)c(Cl)c3)n2)nc2ccccc21
InChIKey: MQKRJXAMWDNEQQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 using GSK3 as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.8, ALogP 4.13, HBA 6, HBD 2, PSA 75.86, QED 0.54
Compound (SMILES): COc1ccc(Nc2nccc(-c3nc4ccccc4n3C)n2)cc1O
InChIKey: YVQWJUWRPUTYMY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 using GSK3 as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.38, ALogP 3.49, HBA 7, HBD 2, PSA 85.09, QED 0.59
Compound (SMILES): CCOc1ccc(Nc2nccc(-c3nc4ccccc4n3C)n2)cc1
InChIKey: INVYTVJSPDWQAX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 using GSK3 as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.41, ALogP 4.17, HBA 6, HBD 1, PSA 64.86, QED 0.59
Compound (SMILES): COc1ccc(Nc2nccc(-c3nc4ccccc4n3C)n2)cc1
InChIKey: QYUAAGZZXLCOSX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 using GSK3 as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 331.38, ALogP 3.78, HBA 6, HBD 1, PSA 64.86, QED 0.62
Compound (SMILES): Cn1c(-c2ccnc(Nc3ccc(O)cc3)n2)nc2ccccc21
InChIKey: AIOUPIKZGJLTGH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 using GSK3 as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.35, ALogP 3.48, HBA 6, HBD 2, PSA 75.86, QED 0.57
Compound (SMILES): Cn1c(-c2ccnc(Nc3cccc(O)c3)n2)nc2ccccc21
InChIKey: UCVQLBSVUSGATC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 using GSK3 as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.35, ALogP 3.48, HBA 6, HBD 2, PSA 75.86, QED 0.6
Compound (SMILES): Cn1c(=O)c2ccc(-c3nc4ccccc4n3C)nc2n(C)c1=O
InChIKey: JQGGHSNULNGIAQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 using GSK3 as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.34, ALogP 1.19, HBA 7, HBD 0, PSA 74.71, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C(=O)C(=O)C1=C2OC(C)(C)CC1
InChIKey: OFUVMXZHDYXMJK-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of His-tagged human MALT1 (catalytic domain-339-719 aa) by fluorescence based assay using 25 uM Ac-LRSR-AMC as substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 272.3, ALogP 2.76, HBA 4, HBD 0, PSA 52.6, QED 0.74
Compound (SMILES): CCC(C)Cc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: XQXNCYYMGNSTDL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 250.25, ALogP 0.76, HBA 4, HBD 2, PSA 95.93, QED 0.84
Compound (SMILES): CC(C)CCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: XDLZEYWTUFKVLJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 250.25, ALogP 0.76, HBA 4, HBD 2, PSA 95.93, QED 0.84
Compound (SMILES): CC(C)(C)CCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: QVIMXRNGNUCPFT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.28, ALogP 1.15, HBA 4, HBD 2, PSA 95.93, QED 0.85
Compound (SMILES): CC(C)CCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: CVQHEGQFUKKJNF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 264.28, ALogP 1.15, HBA 4, HBD 2, PSA 95.93, QED 0.87
Compound (SMILES): O=c1[nH]c(=O)c2c(CCCC(F)F)cc(=O)oc2[nH]1
InChIKey: CXWCPIWRMMMGLD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 272.21, ALogP 0.76, HBA 4, HBD 2, PSA 95.93, QED 0.86
Compound (SMILES): O=c1[nH]c(=O)c2c(CCCC(F)(F)F)cc(=O)oc2[nH]1
InChIKey: ILLUIXJSXBXIMU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 290.2, ALogP 1.05, HBA 4, HBD 2, PSA 95.93, QED 0.88
Compound (SMILES): O=c1[nH]c(=O)c2c(CCC3CC3)cc(=O)oc2[nH]1
InChIKey: QXHCWDSYEFCIJF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 248.24, ALogP 0.51, HBA 4, HBD 2, PSA 95.93, QED 0.83
Compound (SMILES): O=c1[nH]c(=O)c2c(CCC3CCC3)cc(=O)oc2[nH]1
InChIKey: JDQWWGPAMKFJTN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 262.26, ALogP 0.9, HBA 4, HBD 2, PSA 95.93, QED 0.86
Compound (SMILES): O=c1[nH]c(=O)c2c(CCCC3CC3)cc(=O)oc2[nH]1
InChIKey: NFKAIVQHKVWFQF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 262.26, ALogP 0.9, HBA 4, HBD 2, PSA 95.93, QED 0.86
Compound (SMILES): O=c1[nH]c(=O)c2c(CCCC3CCC3)cc(=O)oc2[nH]1
InChIKey: YVSQPOSVHAGBQL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 276.29, ALogP 1.29, HBA 4, HBD 2, PSA 95.93, QED 0.88
Compound (SMILES): O=c1[nH]c(=O)c2c(CCCCC3CC3)cc(=O)oc2[nH]1
InChIKey: BZUSEMKOQPHRPL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 276.29, ALogP 1.29, HBA 4, HBD 2, PSA 95.93, QED 0.8
Compound (SMILES): CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1
InChIKey: ARJKMWXLIHZLQZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 276.29, ALogP 1.29, HBA 4, HBD 2, PSA 95.93, QED 0.88
Compound (SMILES): CCC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1
InChIKey: TVHDYRYOBDPTMW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 290.32, ALogP 1.68, HBA 4, HBD 2, PSA 95.93, QED 0.88
Compound (SMILES): O=c1[nH]c(=O)c2c(CCCC3(Cl)CC3)cc(=O)oc2[nH]1
InChIKey: HHARUGPMJSHNQZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 296.71, ALogP 1.26, HBA 4, HBD 2, PSA 95.93, QED 0.83
Compound (SMILES): O=c1[nH]c(=O)c2c(CCCC3(F)CC3)cc(=O)oc2[nH]1
InChIKey: WMOICEZDPAFOHB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 280.25, ALogP 0.99, HBA 4, HBD 2, PSA 95.93, QED 0.87
Compound (SMILES): C[C@@]12CCC[C@]3(C)C(=O)O[C@H](C[C@@]4(CO4)[C@]1(O)CCc1ccoc1)[C@H]23
InChIKey: TYPXWADRUZBXSO-FHZWTMRJSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 2.85, HBA 5, HBD 1, PSA 72.2, QED 0.67
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Cc2ccccc2)c1
InChIKey: QRUJOOQWHBDHME-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 10889.3 nM (pChEMBL 4.960000038146973)
Descriptors: MW 446.59, ALogP 6.4, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(OC(C)(C)C(=O)O)cc2)c(C(=O)c2ccccc2)c1
InChIKey: ILHLGCBMPLPUEJ-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 1324.34 nM (pChEMBL 5.880000114440918)
Descriptors: MW 476.57, ALogP 5.96, HBA 5, HBD 1, PSA 82.06, QED 0.32
Compound (SMILES): CCc1ccc(O[C@H](CC)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIKey: KEUWMDZMXVQKJB-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.6, ALogP 6.43, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): CCCC[C@@](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
InChIKey: REGUENFVHBQQHK-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 1845.02 nM (pChEMBL 5.730000019073486)
Descriptors: MW 499.61, ALogP 6.91, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1
InChIKey: NFRWHMBVJBMWTH-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 1106.62 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.5, ALogP 5.35, HBA 5, HBD 1, PSA 81.79, QED 0.36
Compound (SMILES): CC[C@@](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
InChIKey: PWZALNZYZAMBJL-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 473.15 nM (pChEMBL 6.329999923706055)
Descriptors: MW 471.55, ALogP 6.13, HBA 5, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn([C@H](C)c2ccccc2)c1=O
InChIKey: JPZWIGDPGASOSL-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 219.79 nM (pChEMBL 6.659999847412109)
Descriptors: MW 451.57, ALogP 4.48, HBA 6, HBD 1, PSA 86.35, QED 0.46
Compound (SMILES): CC(C)Cc1cc(Oc2ccccc2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1
InChIKey: QEHZSWMEWAMTLL-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 339.63 nM (pChEMBL 6.46999979019165)
Descriptors: MW 491.61, ALogP 6.55, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): CCCc1cc(Oc2ccc(O)cc2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIKey: UMCOHKMLPVPQBF-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 95.06 nM (pChEMBL 7.019999980926514)
Descriptors: MW 493.58, ALogP 6.01, HBA 7, HBD 2, PSA 94.09, QED 0.32
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIKey: MEJMTXOOFVGIJM-NXRFZHLESA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 593.76, ALogP 4.01, HBA 7, HBD 1, PSA 99.62, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3c(c2)CCO3)n1
InChIKey: WRGSHXQBWJUKQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Binding affinity to CHK1 by affinity-selection-mass spectrophotometry assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 406.51, ALogP 3.41, HBA 6, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Cc1cc(Nc2nc(C3=CCCNC3)cn3c(-c4cnn(C)c4)cnc23)sn1
InChIKey: KEZOGOSFLIIIDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of CHK1 using ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.49, ALogP 3.02, HBA 9, HBD 2, PSA 84.96, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1C1CCNCC1)c1csc(-c2ccc3c(c2)CCO3)n1
InChIKey: SXFHDLTUBXLJKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.52, ALogP 4.46, HBA 5, HBD 2, PSA 63.25, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1C1=CCNCC1)c1csc(-c2ccc3c(c2)CCO3)n1
InChIKey: LOKSSVRORJUSAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 403.51, ALogP 4.37, HBA 5, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): CC1CNCCN1c1ccccc1NC(=O)c1csc(-c2ccc3c(c2)CCO3)n1
InChIKey: INQYQIPIONHQKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 420.54, ALogP 3.8, HBA 6, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1=O)c1csc(-c2ccc3c(c2)CCO3)n1
InChIKey: ZWMXNVARXBNQGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.49, ALogP 2.93, HBA 6, HBD 2, PSA 83.56, QED 0.68
Compound (SMILES): O=C1CN(c2ccccc2NC(=O)c2csc(-c3ccc4c(c3)CCO4)n2)CCN1
InChIKey: SROGSSMJCJBIIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.49, ALogP 2.93, HBA 6, HBD 2, PSA 83.56, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2ccccc2NC(=O)c2csc(-c3ccc4c(c3)CCO4)n2)CCN1
InChIKey: DFUOBKYLMRGDDC-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.54, ALogP 3.8, HBA 6, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): C[C@H]1CN(c2ccccc2NC(=O)c2csc(-c3ccc4c(c3)CCO4)n2)CCN1
InChIKey: DFUOBKYLMRGDDC-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 420.54, ALogP 3.8, HBA 6, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): CCO[C@H](Cc1ccc2c(c1)cc(C)n2Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C(=O)O
InChIKey: VHDZXMLOJYTMRT-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 352.37 nM (pChEMBL 6.449999809265137)
Descriptors: MW 486.49, ALogP 6.01, HBA 5, HBD 1, PSA 77.49, QED 0.33
Compound (SMILES): O=C(O)[C@@H]1CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIKey: RPDQRDHGKSEOQI-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 809.1 nM (pChEMBL 6.090000152587891)
Descriptors: MW 460.83, ALogP 4.91, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): CCCO[C@H](Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)C(=O)O
InChIKey: SNELYVVCHDOVFP-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 39.99 nM (pChEMBL 7.400000095367432)
Descriptors: MW 486.49, ALogP 6.09, HBA 5, HBD 1, PSA 77.49, QED 0.31
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1Cn1ccc2cc(C[C@@H](OC(C)C)C(=O)O)ccc21
InChIKey: PABWXIBCXIQVPC-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 60.95 nM (pChEMBL 7.210000038146973)
Descriptors: MW 486.49, ALogP 6.09, HBA 5, HBD 1, PSA 77.49, QED 0.33
Compound (SMILES): CCCc1cc(-c2ccccc2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1
InChIKey: MGGDNQNEQAXVQA-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 2642.41 nM (pChEMBL 5.579999923706055)
Descriptors: MW 445.52, ALogP 5.46, HBA 5, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): CCO[C@@H](Cc1cccc2c1ccn2Cc1nc(-c2ccccc2)oc1C)C(=O)O
InChIKey: KOXPFQLGGZYKBZ-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 125.03 nM (pChEMBL 6.900000095367432)
Descriptors: MW 404.47, ALogP 4.69, HBA 5, HBD 1, PSA 77.49, QED 0.46
Compound (SMILES): COc1ccc(-c2nc(C(=O)Nc3ccccc3N3CCNCC3)cs2)cc1C
InChIKey: HZJKMWLSZBEWRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 408.53, ALogP 3.79, HBA 6, HBD 2, PSA 66.49, QED 0.67