lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccccc2C(O[C@H]2C=C[C@@H](O)C2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: DQNTZPIUUCMFMC-SGNGHUOJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 476.92, ALogP 4.81, HBA 5, HBD 1, PSA 92.91, QED 0.31
Compound (SMILES): O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: FWMIQNMFNBHEKJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 478.93, ALogP 4.89, HBA 5, HBD 1, PSA 92.91, QED 0.37
Compound (SMILES): O=C1c2ccccc2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: FWMIQNMFNBHEKJ-AREMUKBSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53 protein binding to MDM2 (unknown origin) by western blot analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 478.93, ALogP 4.89, HBA 5, HBD 1, PSA 92.91, QED 0.37
Compound (SMILES): CC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QDAXJNRNUATRQE-RKQHYHRCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by CO2 hydration assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 427.38, ALogP -1.71, HBA 12, HBD 1, PSA 183.82, QED 0.36
Compound (SMILES): CCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIKey: DRXYRGZBQBAOCU-XJWTZCLFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by CO2 hydration assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 483.49, ALogP -0.15, HBA 12, HBD 1, PSA 183.82, QED 0.3
Compound (SMILES): CCCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIKey: GBYHMYCPXLFBCT-ZNJPAIRDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by CO2 hydration assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 539.6, ALogP 1.41, HBA 12, HBD 1, PSA 183.82, QED 0.23
Compound (SMILES): CC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QDAXJNRNUATRQE-MBJXGIAVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by CO2 hydration assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 427.38, ALogP -1.71, HBA 12, HBD 1, PSA 183.82, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QDAXJNRNUATRQE-PEBLQZBPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 427.38, ALogP -1.71, HBA 12, HBD 1, PSA 183.82, QED 0.36
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: ZNSYRLPWDFUNDX-PCIRLDFKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by CO2 hydration assay
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 715.64, ALogP -2.17, HBA 20, HBD 1, PSA 281.18, QED 0.16
Compound (SMILES): CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: JMWXVVGVHXWFKB-LBELIVKGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 399.37, ALogP -1.63, HBA 11, HBD 1, PSA 166.75, QED 0.39
Compound (SMILES): NS(=O)(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PHTDYYFDBIUKPL-GASJEMHNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 259.24, ALogP -3.99, HBA 8, HBD 5, PSA 159.54, QED 0.34
Compound (SMILES): NS(=O)(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: PHTDYYFDBIUKPL-SVZMEOIVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by CO2 hydration assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 259.24, ALogP -3.99, HBA 8, HBD 5, PSA 159.54, QED 0.34
Compound (SMILES): NS(=O)(=O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: PHTDYYFDBIUKPL-QTVWNMPRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by CO2 hydration assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 259.24, ALogP -3.99, HBA 8, HBD 5, PSA 159.54, QED 0.34
Compound (SMILES): NS(=O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HVJNDQGZUPKSQO-QUYVBRFLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by CO2 hydration assay
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.38, ALogP -6.17, HBA 13, HBD 8, PSA 238.69, QED 0.2
Compound (SMILES): CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KMOHNHAMLMMLSK-ZFYZTMLRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 273.26, ALogP -3.34, HBA 8, HBD 4, PSA 148.54, QED 0.42
Compound (SMILES): FC1(F)Oc2ccc(Nc3nnc(-c4cccnc4NCc4ccncc4)o3)cc2O1
InChIKey: UUWCZQYGBSUBRG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.37, ALogP 4.2, HBA 9, HBD 2, PSA 107.22, QED 0.47
Compound (SMILES): c1cnc(NCc2ccc3c(c2)OCO3)c(-c2nnc(Nc3ccc4c(c3)OCO4)o2)c1
InChIKey: XUAUAOWPEHFUBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.41, ALogP 3.94, HBA 10, HBD 2, PSA 112.79, QED 0.47
Compound (SMILES): c1cncc(CCNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCO4)o2)c1
InChIKey: CMVMGXYAHCMLRT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.41, ALogP 3.65, HBA 9, HBD 2, PSA 107.22, QED 0.48
Compound (SMILES): c1cnc(NCCc2ccncc2)c(-c2nnc(Nc3ccc4c(c3)OCO4)o2)c1
InChIKey: DMPQQLLVJQCBDH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.41, ALogP 3.65, HBA 9, HBD 2, PSA 107.22, QED 0.48
Compound (SMILES): c1cncc(CCNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1
InChIKey: XGSOGVFDAVJHQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 3.7, HBA 9, HBD 2, PSA 107.22, QED 0.47
Compound (SMILES): c1cnc(NCCc2ccncc2)c(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1
InChIKey: GQWOYDSRMCLAPK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 3.7, HBA 9, HBD 2, PSA 107.22, QED 0.47
Compound (SMILES): c1cnc(NCc2cnc[nH]2)c(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1
InChIKey: GGPXVYPZTUORQU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.39, ALogP 2.98, HBA 9, HBD 3, PSA 123.01, QED 0.45
Compound (SMILES): c1cnc(NCc2ccc3[nH]ncc3c2)c(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1
InChIKey: XSLTXDDPGLKZEV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.45, ALogP 4.13, HBA 9, HBD 3, PSA 123.01, QED 0.36
Compound (SMILES): c1cnc(NCc2ccc3ncccc3c2)c(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1
InChIKey: VONBBGSUHPATAK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 452.47, ALogP 4.81, HBA 9, HBD 2, PSA 107.22, QED 0.38
Compound (SMILES): c1ccc(-c2nnc(Nc3ccc4c(c3)OCCO4)[nH]2)c(NCc2ccncc2)c1
InChIKey: HYHCMTNMOUMQOD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 3.99, HBA 7, HBD 3, PSA 96.98, QED 0.45
Compound (SMILES): c1cncc(CNc2ccccc2-c2nnc(Nc3ccc4c(c3)OCCO4)[nH]2)c1
InChIKey: LISLBLWPKSNBGB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.44, ALogP 3.99, HBA 7, HBD 3, PSA 96.98, QED 0.45
Compound (SMILES): c1ccc(-c2nnc(Nc3ccc4c(c3)OCCO4)[nH]2)c(NCc2cnc[nH]2)c1
InChIKey: CKSBDQXXWMADNO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.42, ALogP 3.32, HBA 7, HBD 4, PSA 112.77, QED 0.4
Compound (SMILES): c1ccc(-c2nnc(Nc3ccc4c(c3)OCCO4)[nH]2)c(NCc2ccc3[nH]ncc3c2)c1
InChIKey: OTWOPLWNMUDINX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 439.48, ALogP 4.47, HBA 7, HBD 4, PSA 112.77, QED 0.31
Compound (SMILES): c1ccc(-c2nnc(Nc3ccc4c(c3)OCCO4)[nH]2)c(NCc2ccc3ncccc3c2)c1
InChIKey: QGJOSKYJJHSHNI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.5, ALogP 5.15, HBA 7, HBD 3, PSA 96.98, QED 0.33
Compound (SMILES): Nc1ncnn2c(C3CCC3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c12
InChIKey: BHTAGACZYNRXNC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of human IGF1R expressed in mouse NIH-3T3 cells after 2 hrs by luminometry
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 392.47, ALogP 4.86, HBA 6, HBD 1, PSA 81.99, QED 0.47
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)ncnn32)C1
InChIKey: FILMJNHPVCSZTN-HMRCJKRNSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of auto-phosphorylation of human IR expressed in human HepG2 cells after 2 hrs by luminometry
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 422.49, ALogP 4.22, HBA 7, HBD 2, PSA 102.22, QED 0.45
Compound (SMILES): Nc1ncnn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](N2CCN(C=O)CC2)C1
InChIKey: RDFZVFFSXWGAKR-ZRZAMGCNSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of auto-phosphorylation of human IR expressed in human HepG2 cells after 2 hrs by luminometry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 504.6, ALogP 3.61, HBA 8, HBD 1, PSA 105.54, QED 0.36
Compound (SMILES): Nc1ncnn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nc2[C@H]1C[C@@H](N2CCN(C=O)CC2)C1
InChIKey: GVHNKGKLBRLAOO-OYRHEFFESA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of auto-phosphorylation of human IR expressed in human HepG2 cells after 2 hrs by luminometry
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 522.59, ALogP 3.75, HBA 8, HBD 1, PSA 105.54, QED 0.35
Compound (SMILES): CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)ncnn43)C2)CC1
InChIKey: CAXBBGZEJPMNQW-ZRZAMGCNSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of auto-phosphorylation of human IR expressed in human HepG2 cells after 2 hrs by luminometry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 490.62, ALogP 4.08, HBA 8, HBD 1, PSA 88.47, QED 0.41
Compound (SMILES): CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4F)c4c(N)ncnn43)C2)CC1
InChIKey: RTGPQVHYQAWJEV-OYRHEFFESA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of auto-phosphorylation of human IR expressed in human HepG2 cells after 2 hrs by luminometry
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 508.61, ALogP 4.22, HBA 8, HBD 1, PSA 88.47, QED 0.39
Compound (SMILES): O=C(N1CCN(c2ccccn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: JBJOHLQFCPGVFT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Non-competitive antagonist activity at mGluR5
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 325.46, ALogP 2.95, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): O=C(N1CCN(c2nccs2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: CXTMBWBHTXAOFX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation at rat mGluR5 receptor
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 331.49, ALogP 3.01, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: VQABXXYIDMPKKB-DDHOLCJHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells by cyclic AMP functional assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 333.42, ALogP 0.92, HBA 8, HBD 3, PSA 110.08, QED 0.57
Compound (SMILES): CCCC/C=C/c1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: UONIWMUCKYCQKH-GXDOZBQNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor in HEK293 cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 335.43, ALogP 1.58, HBA 8, HBD 3, PSA 110.08, QED 0.71
Compound (SMILES): CCN(c1ccc(C(C)C)c(OCC(C)C)c1)c1ccc(C(=O)O)cn1
InChIKey: JUCWZKDTWSKUAW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha-LBD (224 to 462 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant using SRC1 as coactivator peptide by isothermal titration calorimetry analysis
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 356.47, ALogP 5.1, HBA 4, HBD 1, PSA 62.66, QED 0.71
Compound (SMILES): O=C(O)c1cnn(-c2nc3ccccc3[nH]2)c1
InChIKey: MAFPBDKXQKJAPP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Activity Assay: The PHD2181-417 polypeptide (3 μg) was pre-incubated for 30 minutes with test compound prior to assessing the enzymatic activity of the polypeptide. The PHD enzymatic assay was then performed by transferring the purified PHD2181-417 polypeptide (3 μg) mixture with compound to 0.5 ml of reaction mixture containing the following: synthetic HIF-1α peptide comprising residues [KNPFSTGDTDLDLEMLAPYIPMDDDFQLRSFDQLS] (10 μM, California Peptide Research Inc., Napa, Calif.), and [5-14C]-2-oxoglutaric acid (50 mCi/mmol, Moravek Chemicals, Brea, Calif.) in reaction buffer (40 mM Tris-HCl, pH 7.5, 0.4 mg/ml catalase, 0.5 mM DTT, 1 mM ascorbate) for 10 minutes in the presence of compound. The reaction was stopped by addition of 50 μl of 70 mM H3PO4 and 50 μl of 500 mM NaH2PO4, pH 3.2. Detection of [14C]-succinic acid was achieved by separating from [5-14C]-2-oxoglutaric acid by incubating the reaction mixture with 100 μl of 0.16 M DNP prepared in 30% perchloric acid. Next, 50 μl of unlabeled 20 mM 2-oxoglutaric acid/20 mM succinic acid, serving as carrier for the radioactivity, was added to the mixture, and was allowed to proceed for 30 minutes at room temperature. The reaction was then incubated with 50 μl of 1 M 2-oxoglutaric acid for 30 additional minutes at room temperature to precipitate the excess DNP. The reaction was then centrifuged at 2800×g for 10 minutes at room temperature to separate [14C]-succinic acid in the supernatant from the precipitated [14C]-dinitrophenylhydrazone. Fractions of the supernatant (400 μl) were counted using a beta counter (Beckman Coulter, Fullerton, Calif.). Inhibition of PHD2181-417 activity was measured as a decrease in [14C]-succinic acid production. The IC50 values were estimated by fitting the data to a three-parameter logistic function using GraphPad Prism, version 4.02 (Graph Pad Software, San Diego, Calif.). IC50 values up to 10 μM were quantified otherwise were noted as >10 μM. All compounds were diluted at 10 mM in 100% DMSO (w/v) and tested from 10 μM to 3 nM at half-log serial dilutions, with a final concentration of 2% DMSO (w/v) in the assay.
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 228.21, ALogP 1.45, HBA 4, HBD 2, PSA 83.8, QED 0.69
Compound (SMILES): O=C(O)c1cnn(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c1
InChIKey: UIQBWHCJBOIWNK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 330.65, ALogP 3.12, HBA 4, HBD 2, PSA 83.8, QED 0.76
Compound (SMILES): Cc1nc(C(N)=O)cc(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: BGHWWRPGJFRNLG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 310.18, ALogP 2.92, HBA 3, HBD 2, PSA 82, QED 0.91
Compound (SMILES): CNC(=O)c1cc(-c2ccc(Cl)cc2Cl)c(CN)c(C)n1
InChIKey: MPDLLXPMFBZBOA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 324.21, ALogP 3.18, HBA 3, HBD 2, PSA 68.01, QED 0.91
Compound (SMILES): Cc1nc(C(=O)N2CCCC2)cc(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: NDYGAWNZKYHXHD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.28, ALogP 4.06, HBA 3, HBD 1, PSA 59.22, QED 0.89
Compound (SMILES): Cc1nc(C(=O)NCC#N)cc(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: GWFVXNYRMACYQP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 349.22, ALogP 3.08, HBA 4, HBD 2, PSA 91.8, QED 0.83
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2)cc1
InChIKey: QTSAUVQZNADEKS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells under serum-free condition after 1 hr by dose response curve/dynamic mass redistribution optical biosensor assay
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 256.3, ALogP 3.28, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: YDRSPUMUIIHFDU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 332.4, ALogP 4.95, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: RJIGUHHUXAXYRM-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 348.4, ALogP 5.08, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2-c2ccccc2)cc1
InChIKey: XSJPYCVLPLDEIV-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 332.4, ALogP 4.95, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(-c3ccccc3)c2)cc1
InChIKey: MGJFEYSWQNHPIL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 332.4, ALogP 4.95, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: BWNUDKFBKGPSBH-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 348.4, ALogP 5.08, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): Cc1ccc(-c2cccc(COc3ccc(CCC(=O)O)cc3)c2)cc1
InChIKey: QQNHBEDJECFHJR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 346.43, ALogP 5.26, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Cc1ccccc1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: UYOFBWPHHSPSSM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay in presence of 0.5 % bovine serum albumin
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 346.43, ALogP 5.26, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: GOWIOGNRWWZDKB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GR40 receptor expressed in CHO cells assessed as increase in intracellular calcium concentration after 90 secs by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 378.44, ALogP 5.71, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): COc1ccccc1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: FUJNGUAYJFJSQA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.43, ALogP 4.96, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: ADLYBSSJKFIGDM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 360.45, ALogP 5.57, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CCC1(c2ccc(CSc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: SWGXYEDZLLHJJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V179D mutant/poly(rA)/oligo(dT) DNA/dTTP ternary complex
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 425.55, ALogP 6.65, HBA 4, HBD 0, PSA 31.23, QED 0.34
Compound (SMILES): CCC1(c2ccc(CSc3ccc(F)cc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: UEKVYQRCICRDNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V179D mutant
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 443.54, ALogP 6.79, HBA 4, HBD 0, PSA 31.23, QED 0.32
Compound (SMILES): CCC1(c2ccc(CSc3ccc(Br)cc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: NWQVIYMBFIYAIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V179D mutant/poly(rA)/oligo(dT) DNA/dTTP ternary complex
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 504.45, ALogP 7.41, HBA 4, HBD 0, PSA 31.23, QED 0.27
Compound (SMILES): CCC1(c2ccc(CSc3c(Cl)cccc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: IQVNZSWHYXIDAB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.44, ALogP 7.96, HBA 4, HBD 0, PSA 31.23, QED 0.26
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: RPJPZDVUUKWPGT-FOIHOXPVSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by surface plasmon resonance method
Measurement: Kd = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1202.63
Compound (SMILES): Fc1ccc(Nc2ncnc3ccccc23)cc1Cl
InChIKey: ODUHDKRYKFSJAH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.7, ALogP 4.17, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): O=c1oc2c(O)c(O)c(O)c3c(=O)oc4c(O)c(O)cc1c4c23
InChIKey: ZFLBHPZBJRWSJR-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of human glutathione S-transferase P
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.19, ALogP 1.02, HBA 9, HBD 5, PSA 161.57, QED 0.18
Compound (SMILES): O=c1oc2c(O)c(O)c(O)c3c(=O)oc4c(O)c(O)c(O)c1c4c23
InChIKey: JKULOEQBHREGAP-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of human glutathione S-transferase P
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 334.19, ALogP 0.72, HBA 10, HBD 6, PSA 181.8, QED 0.15
Compound (SMILES): NCCCCN1c2ccccc2Sc2ccccc21
InChIKey: GIIRHITWHGRFQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 270.4, ALogP 4.03, HBA 3, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(NC(c2ccccc2)c2ccc3cccnc3c2O)cc1
InChIKey: NIPBFFNWSFCRBD-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 371.4, ALogP 5.05, HBA 5, HBD 2, PSA 88.29, QED 0.38
Compound (SMILES): Oc1c(C(Nc2cccc3cccnc23)c2ccccc2)ccc2cccnc12
InChIKey: RBSPENDGIMQZGB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant Clostridium botulinum BoNT/A (1 to 425) light chain after 5 mins by HPLC-based assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 377.45, ALogP 5.69, HBA 4, HBD 2, PSA 58.04, QED 0.42
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2ccccc2)ccc2cccnc12
InChIKey: WHPVVFZPXKODBB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant Clostridium botulinum BoNT/A (1 to 425) light chain after 5 mins by HPLC-based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 327.39, ALogP 4.54, HBA 4, HBD 2, PSA 58.04, QED 0.58
Compound (SMILES): Oc1c(C(Nc2cccnc2)c2ccc(C(F)(F)F)cc2)ccc2cccnc12
InChIKey: DENCCOZMOOLBIS-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant Clostridium botulinum BoNT/A (1 to 425) light chain after 5 mins by HPLC-based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.38, ALogP 5.56, HBA 4, HBD 2, PSA 58.04, QED 0.48
Compound (SMILES): Oc1c(C(Nc2cccnc2)c2ccccc2F)ccc2cccnc12
InChIKey: QDHOCKRHQZIHFB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant Clostridium botulinum BoNT/A (1 to 425) light chain after 5 mins by HPLC-based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 345.38, ALogP 4.68, HBA 4, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): CCC1(c2ccc(CSc3ccc(F)cc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: WORXHPZHYHJBAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant/poly(rA)/oligo(dT) DNA/dTTP ternary complex
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 477.99, ALogP 7.44, HBA 4, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2)=N[C@H]1Cc1ccccc1
InChIKey: LCRRHVAUJKMFPH-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.4, ALogP 4.09, HBA 2, HBD 1, PSA 41.46, QED 0.77
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: GAAPUAMCTXWBPL-INIZCTEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.36, ALogP 3.5, HBA 2, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): CC(C)(C)c1cc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc(C(C)(C)C)c1
InChIKey: VJGMLKIKOQLELQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 534.13, ALogP 8.54, HBA 5, HBD 2, PSA 75.11, QED 0.15
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc(-c3ccccc3)cc2)n1)c1cccc2ccccc12
InChIKey: PUUGTPGZPXFRAY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 498.01, ALogP 7.61, HBA 5, HBD 2, PSA 75.11, QED 0.14
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2cccc(-c3ccccc3)c2)n1)c1cccc2ccccc12
InChIKey: JWVXNOJSXUOSAB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 498.01, ALogP 7.61, HBA 5, HBD 2, PSA 75.11, QED 0.14
Compound (SMILES): N#Cc1ccc(-c2ccc(Nc3cc(Cl)nc(SC(C(=O)O)c4cccc5ccccc45)n3)cc2)cc1
InChIKey: ROSPVHMBKTUANF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 523.02, ALogP 7.48, HBA 6, HBD 2, PSA 98.9, QED 0.13
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc(C3CCCCC3)cc2)n1)c1cccc2ccccc12
InChIKey: CDQQRNAFXCNQJD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.06, ALogP 7.99, HBA 5, HBD 2, PSA 75.11, QED 0.15
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc(Oc3ccccc3)cc2)n1)c1cccc2ccccc12
InChIKey: XCZCQCJVOKNAGM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 514.01, ALogP 7.74, HBA 6, HBD 2, PSA 84.34, QED 0.12
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(NCc2ccc(-c3ccccc3)cc2)n1)c1cccc2ccccc12
InChIKey: QFMUDXVVQZURLV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 512.03, ALogP 7.48, HBA 5, HBD 2, PSA 75.11, QED 0.13
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc(Cc3ccccc3)cc2)n1)c1cccc2ccccc12
InChIKey: STGVYDJSBFWSES-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 512.03, ALogP 7.54, HBA 5, HBD 2, PSA 75.11, QED 0.13
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc3c(c2)Cc2ccccc2-3)n1)c1cccc2ccccc12
InChIKey: IJYPMVFBKQEZRI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 510.02, ALogP 7.52, HBA 5, HBD 2, PSA 75.11, QED 0.14
Compound (SMILES): CNCC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: NDMODESSMWGHBK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human recombinant DAT expressed in COS-7 cells by scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 272.22, ALogP 4.41, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): NCC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: JTOBXLVKTKGLSL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 258.19, ALogP 4.15, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): CCNCC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: LJALDWYVBOLBGW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 286.25, ALogP 4.8, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): Clc1ccc(C2(CNC3CC3)CCCCC2)cc1Cl
InChIKey: VAXCWNURWRJNKL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 298.26, ALogP 4.95, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: MSRLFKAAHSYYJT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 286.25, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: ZZRHLICOWQQNJL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 300.27, ALogP 5.15, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCN(CC)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: ZXAIYPYVRUXIRT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 314.3, ALogP 5.54, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Clc1ccc(C2(CN3CCCC3)CCCCC2)cc1Cl
InChIKey: YWOVEHIRDVATGZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 8571 nM (pChEMBL 5.070000171661377)
Descriptors: MW 312.28, ALogP 5.29, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Clc1ccc(C2(CN3CCCCC3)CCCCC2)cc1Cl
InChIKey: QQKNLGCYRCQFQP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 9674 nM (pChEMBL 5.010000228881836)
Descriptors: MW 326.31, ALogP 5.68, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Clc1ccc(C2(CN3CCOCC3)CCCCC2)cc1Cl
InChIKey: YOVGBLUPSNTJCU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 7932 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.28, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN1CCN(CC2(c3ccc(Cl)c(Cl)c3)CCCCC2)CC1
InChIKey: FSYUMFOIUHBSHI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 341.33, ALogP 4.44, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): NCC1(c2ccc(Cl)c(Cl)c2)CCCCCC1
InChIKey: NMFAKPRDDDKVBP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 2783 nM (pChEMBL 5.550000190734863)
Descriptors: MW 272.22, ALogP 4.54, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCC1
InChIKey: CLQNHTVQVGGNMJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 272.22, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: MKEIWZZHDFWQBD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 258.19, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)CC1(c2ccc(Cl)cc2)CCCCC1
InChIKey: UFFRBOMGNQGCAY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 251.8, ALogP 4.1, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CNCC1(c2ccc(Cl)cc2)CCCCC1
InChIKey: HOXBFDRIDWJAEN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 237.77, ALogP 3.76, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CN(C)CC1(c2cccc(Cl)c2)CCCCC1
InChIKey: WWUXHADAODEZLF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 9990 nM (pChEMBL 5)
Descriptors: MW 251.8, ALogP 4.1, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CNCC1(c2cccc(Cl)c2)CCCCC1
InChIKey: WGNABQIMYMHUQC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 237.77, ALogP 3.76, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(F)c2)CCCCC1
InChIKey: FFPZKPBDKMJMOH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 269.79, ALogP 4.24, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)CC1(c2ccc(F)c(Cl)c2)CCCCC1
InChIKey: FGMVBSZPVPCFKQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 269.79, ALogP 4.24, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CNCC1(c2ccc(F)c(Cl)c2)CCCCC1
InChIKey: FLAQOJMPRHHQFA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 255.76, ALogP 3.9, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): CN(C)CC1(c2ccc(F)c(F)c2)CCCCC1
InChIKey: PUCWXLYHLYMUCG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 253.34, ALogP 3.73, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CNCC1(c2ccc(F)c(F)c2)CCCCC1
InChIKey: XRXPUZOKWCSSLL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 3639 nM (pChEMBL 5.440000057220459)
Descriptors: MW 239.31, ALogP 3.39, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)CC1(c2cccc(F)c2)CCCCC1
InChIKey: YEMZPAKBIRTBDG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 235.35, ALogP 3.59, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)CC1(c2ccc(F)cc2)CCCCC1
InChIKey: FVPYKEUHDWGTTO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 235.35, ALogP 3.59, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)CC1(c2ccccc2)CCCCC1
InChIKey: XQUUVZDIAMCEHA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 217.36, ALogP 3.45, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C)CC1(c2cccc(C(F)(F)F)c2)CCCCC1
InChIKey: SYDXJSKTVHXBGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 285.35, ALogP 4.47, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)CC1(c2ccc(C(F)(F)F)cc2)CCCCC1
InChIKey: QIYANFXIRPCCFR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 285.35, ALogP 4.47, HBA 1, HBD 0, PSA 3.24, QED 0.79