lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cnc(CCc2ccncc2)c(-c2nnc(Nc3cnc4ccccc4c3)o2)c1
InChIKey: YDONUDAXZBQSMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 394.44, ALogP 4.6, HBA 7, HBD 1, PSA 89.62, QED 0.45
Compound (SMILES): c1ccc2ncc(Nc3nnc(-c4cc5ccccc5nc4CCc4ccncc4)o3)cc2c1
InChIKey: AJLLWVWGZYXPJJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.5, ALogP 5.76, HBA 7, HBD 1, PSA 89.62, QED 0.35
Compound (SMILES): Cc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1CC[C@@H](O)C1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: ZUXHCWNSICPUJO-MRXNPFEDSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by SPA
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 495.61, ALogP 2.33, HBA 9, HBD 1, PSA 102.36, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
InChIKey: BXWMSEULKYSGMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 399.5, ALogP 5.35, HBA 6, HBD 1, PSA 76.73, QED 0.47
Compound (SMILES): FC(F)(Cl)Oc1ccc(Nc2nnc(-c3cnccc3CCc3ccncc3)o2)cc1
InChIKey: GRYCCPMMCHYRGO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 443.84, ALogP 5.22, HBA 7, HBD 1, PSA 85.96, QED 0.37
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nnc(-c3cnccc3CCc3ccncc3)o2)cc1
InChIKey: HQVZIRMASYHZMH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 427.39, ALogP 4.95, HBA 7, HBD 1, PSA 85.96, QED 0.45
Compound (SMILES): FC(F)(F)c1ccc(Nc2nnc(-c3cnccc3CCc3ccncc3)o2)cc1
InChIKey: MXLIRSGXXHLKRD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): c1cnc(CCc2ccncc2)c(-c2nnc(NCc3ccc4c(c3)OCO4)o2)c1
InChIKey: VBWJHDNMLSZEGW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 401.43, ALogP 3.65, HBA 8, HBD 1, PSA 95.19, QED 0.5
Compound (SMILES): c1ccc(-c2ccc(Nc3nnc(-c4cccnc4CCc4ccncc4)o3)cc2)cc1
InChIKey: GDJZHZRQVOQRIL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 5.72, HBA 6, HBD 1, PSA 76.73, QED 0.36
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cc4ccccc4nc3CCc3ccncc3)o2)c1
InChIKey: JNAFZOJBATVPDU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.45, ALogP 6.23, HBA 6, HBD 1, PSA 76.73, QED 0.32
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCc3cccnc3)o2)c1
InChIKey: VLTJRWVVLVBBPN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCc3ccccn3)o2)c1
InChIKey: BZEDYAKUWVHUJQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): CC(C)c1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
InChIKey: ZNQQUMQUMMSXHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 385.47, ALogP 5.18, HBA 6, HBD 1, PSA 76.73, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIKey: MOCKQKDQDVVDFH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 399.5, ALogP 5.35, HBA 6, HBD 1, PSA 76.73, QED 0.47
Compound (SMILES): CC(C)c1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIKey: KQGLDTAXKYVAST-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 385.47, ALogP 5.18, HBA 6, HBD 1, PSA 76.73, QED 0.47
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)c1
InChIKey: VLUCBUHWQQGWFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 427.39, ALogP 4.95, HBA 7, HBD 1, PSA 85.96, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccc(Cl)cc43)CC2)C1
InChIKey: PXKDEJBONDAVII-UHFFFAOYSA-N
Target: HLA class II histocompatibility antigen gamma chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of MHC2 invariant chain
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 668.14, ALogP 3.79, HBA 8, HBD 1, PSA 108.21, QED 0.41
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)c1
InChIKey: WJXBQYDWJOKVFV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 427.39, ALogP 4.95, HBA 7, HBD 1, PSA 85.96, QED 0.45
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nnc(-c3cnccc3CCc3ccncc3)o2)c1
InChIKey: HZJASZWFBBZCMA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 427.39, ALogP 4.95, HBA 7, HBD 1, PSA 85.96, QED 0.45
Compound (SMILES): CC(=O)N(Cc1ccccc1OC(C)C)c1ccc(Cl)cc1Oc1ccccc1
InChIKey: CGUBOFYHGYNUDL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]DAA1106 from Sprague-Dawley rat brain PBR
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 409.91, ALogP 6.47, HBA 3, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): O=c1cc(-c2ccc(-c3ccc(-c4cc(=O)c5ccccc5o4)cc3)cc2)oc2ccccc12
InChIKey: HTPYEYLGDZAIRX-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04055
Assay: Inhibition of rat cloned sPLA2-1B expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC4=CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: HSLUHVXTOKBOAQ-RQXXJAGISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 6707 nM (pChEMBL 5.170000076293945)
Descriptors: MW 440.5, ALogP 0.87, HBA 9, HBD 4, PSA 134.42, QED 0.5
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC4(O)CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: HPUBEZVMGBMZPM-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 444.49, ALogP -0.33, HBA 10, HBD 5, PSA 154.65, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC4(O)CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: MSUZJNFNBRXSAD-GRXQJBFDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 458.52, ALogP 0.06, HBA 10, HBD 5, PSA 154.65, QED 0.39
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: XRKDGSUSNQVNDT-FMAJSODUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 383.58, ALogP 6.15, HBA 2, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1OC)C(C)(C)CCC2(C)C
InChIKey: GAQGDWHISKJLGD-FMAJSODUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 399.58, ALogP 5.85, HBA 3, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)C4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: HXKAJVZWXLHCCF-PCUSSDDASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 472.55, ALogP 0.31, HBA 10, HBD 5, PSA 154.65, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: GUPHFJZEHZLAPY-PCUSSDDASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 466.5, ALogP 0.1, HBA 10, HBD 5, PSA 154.65, QED 0.32
Compound (SMILES): O=c1cc(-c2ccc(-c3cccc(-c4cc(=O)c5ccccc5o4)c3)cc2)oc2ccccc12
InChIKey: WKIQPLYBWAHSLW-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04055
Assay: Inhibition of rat cloned sPLA2-1B expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): O=c1cc(-c2ccc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)cc2)oc2ccccc12
InChIKey: YQQFWTHRAHFRMC-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04055
Assay: Inhibition of rat cloned sPLA2-1B expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4ccccc4OC)nc32)[C@H](O)[C@@H]1O
InChIKey: QQFDLSRUWARKPH-RZNSVPNRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.52, ALogP 0.11, HBA 11, HBD 5, PSA 163.88, QED 0.28
Compound (SMILES): O=c1cc(-c2cccc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)c2)oc2ccccc12
InChIKey: ATBFVHXRFRVXOQ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04055
Assay: Inhibition of rat cloned sPLA2-1B expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC4(N)CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: CQPKMYIGFLVCFM-GRXQJBFDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 457.54, ALogP 0.03, HBA 10, HBD 5, PSA 160.44, QED 0.39
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ccncn3)cc2Cl)c1
InChIKey: SSNRTALFAXFKNE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.76, ALogP 4.59, HBA 4, HBD 1, PSA 47.04, QED 0.74
Compound (SMILES): CCCCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: QNESXYLBXDJMGN-RQXXJAGISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 444.54, ALogP 1.34, HBA 9, HBD 4, PSA 134.42, QED 0.34
Compound (SMILES): C#Cc1cncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: KIUAMDPDOOLKMH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 353.78, ALogP 4.57, HBA 4, HBD 1, PSA 47.04, QED 0.68
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3cccnc3)cc2Cl)c1
InChIKey: DRTZXIIFBAIOBW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 430.87, ALogP 5.39, HBA 5, HBD 1, PSA 59.93, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCC2NC(=O)C1CCCCC1
InChIKey: XUDBTOFDMYBQSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 322.43, ALogP 2.02, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): Cc1cc2n(c(=O)c1)CC1CNCC2C1
InChIKey: BMELFMSHGRMUAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 204.27, ALogP 0.86, HBA 3, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)s1
InChIKey: GDOJWRLPIHNADV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 286.4, ALogP 2.59, HBA 4, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@]1(Cc2ccccc2)CCCC2N(C1=O)[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC21CCCC1
InChIKey: JCDYDSNMIMDUJL-OYXXEQSESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity against bradykinin B2 receptor
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1332.6
Compound (SMILES): C=Cc1ccc2n(c1=O)CC1CNCC2C1
InChIKey: VHMDFCVLQUZHMQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 216.28, ALogP 1.2, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=c1c(-c2ccc(F)cc2)ccc2n1CC1CNCC2C1
InChIKey: SYZZNDUHVRATSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 284.33, ALogP 2.36, HBA 3, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): CCCCc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)cc1
InChIKey: RYTIXJNTYSZOIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.45, ALogP 3.56, HBA 3, HBD 1, PSA 34.03, QED 0.93
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(COc3cc(F)cc([C@]4(O)C[C@H]5CO[C@@H](C4)O5)c3)cc2o1
InChIKey: MRUZHPQFENMWTJ-ZGOJTZKKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human polymorphonuclear leukocyte
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 474.48, ALogP 4.9, HBA 6, HBD 1, PSA 78.13, QED 0.41
Compound (SMILES): CCCC(CCC)C(=O)NC1CCc2cc(S(N)(=O)=O)ccc21
InChIKey: FCGKZIRRZCVIGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 338.47, ALogP 2.65, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): O=c1cc(CO)cc2n1CC1CNCC2C1
InChIKey: XEGIBXIZNONLNZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 220.27, ALogP 0.05, HBA 4, HBD 2, PSA 54.26, QED 0.7
Compound (SMILES): O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BQSKQGGQDUBLNS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on Gal4/PPAR-gamma-LBD construct transactivation in Huh7 cells
Measurement: EC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 535.47, ALogP 6.58, HBA 5, HBD 1, PSA 63.99, QED 0.29
Compound (SMILES): O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cccc(F)c1
InChIKey: GULUFDCOGAXLEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from PPARgamma by SPA
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 417.46, ALogP 4.68, HBA 5, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): CC(/C=C/[C@@H]1CCCN1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: MNVPYFNLMYKEKF-OXBIILCZSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 367.53, ALogP 5.59, HBA 2, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: AXLGUKYVIDOSAC-ZCYQVOJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 456.98, ALogP 4.93, HBA 3, HBD 2, PSA 75.01, QED 0.45
Compound (SMILES): Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccccc2)nc1-c1ccccc1
InChIKey: PYZJCIQLZQUISG-DQEYMECFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 1835 nM (pChEMBL 5.739999771118164)
Descriptors: MW 436.56, ALogP 4.58, HBA 3, HBD 2, PSA 75.01, QED 0.48
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: UMFWCDGSRAJLJX-FPOVZHCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 374.49, ALogP 3.7, HBA 3, HBD 2, PSA 75.01, QED 0.71
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: WIEPDHSIJOOHOZ-BDYUSTAISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 466.59, ALogP 4.6, HBA 4, HBD 3, PSA 95.24, QED 0.4
Compound (SMILES): c1ccc2c(-c3ccncc3)c[nH]c2c1
InChIKey: LLJRXVHJOJRCSM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(C#N)cc2)nc1-c1ccccc1
InChIKey: SIDLOQOIPXBKEU-UIOOFZCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 1335 nM (pChEMBL 5.880000114440918)
Descriptors: MW 461.57, ALogP 4.45, HBA 4, HBD 2, PSA 98.8, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: JARTXWOOWGRPPV-AHWVRZQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 515.64, ALogP 3.64, HBA 5, HBD 3, PSA 121.18, QED 0.35
Compound (SMILES): CS(=O)(=O)CCNC(=O)NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIKey: KJDFHCUXSFQUTK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 609.08, ALogP 4.23, HBA 8, HBD 3, PSA 135.2, QED 0.23
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCOC(=O)C(C)C)CCC3)cc1
InChIKey: APVPAEUTGJXHOF-WJOKGBTCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC fluorogenic substrate
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 645.8, ALogP 5.02, HBA 9, HBD 1, PSA 98.8, QED 0.17
Compound (SMILES): COCCCN1CCCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIKey: ZBADYPWHOVIUSC-SSEXGKCCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC fluorogenic substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 603.76, ALogP 4.85, HBA 8, HBD 1, PSA 81.73, QED 0.23
Compound (SMILES): N[C@@H](Cc1ccc(CO)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: VKWOCVJTQUKHNU-AHWVRZQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 452.56, ALogP 3.77, HBA 4, HBD 3, PSA 95.24, QED 0.42
Compound (SMILES): OCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIKey: KLYDITFOXCQQER-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.9, ALogP 4.88, HBA 6, HBD 2, PSA 80.16, QED 0.4
Compound (SMILES): NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIKey: KLTQGAMYJOKNCI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 459.91, ALogP 4.85, HBA 6, HBD 2, PSA 85.95, QED 0.4
Compound (SMILES): CNC(=O)NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIKey: BIMWWEYHEVYXDA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 516.96, ALogP 4.82, HBA 6, HBD 3, PSA 101.06, QED 0.3
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: HEPQZLAAWOEYMZ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of recombinant human N-terminal His6-tagged full length PKG1alpha expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.41, ALogP 3.24, HBA 6, HBD 1, PSA 72.34, QED 0.6
Compound (SMILES): CC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: OSAJTADHDCHSBF-BDYUSTAISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 464.57, ALogP 4.48, HBA 4, HBD 2, PSA 92.08, QED 0.41
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OC)ncnc32)[C@H](O)[C@@H]1CN
InChIKey: SJEOECKFMZUIFE-UXFYUNLUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells
Measurement: Ki = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 461.91, ALogP 0.68, HBA 10, HBD 4, PSA 149.44, QED 0.4
Compound (SMILES): NC(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: ABGDLYABGFCQLB-CTWCOEIASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94A mutant expressed in COS7 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 525.31, ALogP 0.33, HBA 9, HBD 5, PSA 160.44, QED 0.29
Compound (SMILES): N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: XWMBOIHOSOSNTR-ZCYQVOJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 501.61, ALogP 2.92, HBA 5, HBD 3, PSA 135.17, QED 0.37
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1cc2cc(Cl)ccc2[nH]1
InChIKey: FMEATHLTTIYICN-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Rattus norvegicus
UniProt: P54690
Assay: Inhibition of rat BCATc
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.8, ALogP 3.46, HBA 3, HBD 3, PSA 91.06, QED 0.57
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(C)C(C)(C)C)cc4)s3)cc(C)c2C)CC1
InChIKey: DQPJVNQWPBLBAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of Txk (unknown origin) using GST-SLP-76 as peptide substrate incubated for 10 mins in presence of [gamma-33P]ATP by scintillation counter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 621.87, ALogP 6.13, HBA 7, HBD 2, PSA 94.64, QED 0.28
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCC(=O)O)CCC3)cc1
InChIKey: FMXZUNZJIFSWPW-MUUNZHRXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC fluorogenic substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 603.72, ALogP 4.29, HBA 8, HBD 2, PSA 109.8, QED 0.25
Compound (SMILES): CCOc1ccccc1CN(C(C)=O)c1ccc(Cl)cc1Oc1ccccc1
InChIKey: WKXZWMBKNKUUKW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]DAA1106 from Sprague-Dawley rat brain PBR
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 395.89, ALogP 6.08, HBA 3, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)cc12
InChIKey: RFRYEGZKLVLBMV-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04055
Assay: Inhibition of rat cloned sPLA2-1B expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): COc1ccccc1CN(C(C)=O)c1ccc(Cl)cc1Oc1ccccc1
InChIKey: JVBVKXAKEJVTLP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]DAA1106 from Sprague-Dawley rat brain PBR
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 381.86, ALogP 5.69, HBA 3, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)O
InChIKey: LFMYNZPAVPMEGP-PIDGMYBPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.34, ALogP 3.2, HBA 4, HBD 1, PSA 56.84, QED 0.43
Compound (SMILES): O=c1cc(-c2ccc(-c3c(-c4ccccc4)oc4ccccc4c3=O)cc2)oc2ccccc12
InChIKey: DKAAIRCEBVCHAT-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04055
Assay: Inhibition of rat cloned sPLA2-1B expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIKey: YLDHRDIOVUTLTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of Txk (unknown origin) using GST-SLP-76 as peptide substrate incubated for 10 mins in presence of [gamma-33P]ATP by scintillation counter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.68, ALogP 4.06, HBA 7, HBD 1, PSA 85.85, QED 0.47
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: VYKCTPSUYCZVGL-FPOVZHCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 390.49, ALogP 3.41, HBA 4, HBD 3, PSA 95.24, QED 0.62
Compound (SMILES): C[C@H](CNc1cccc(-c2ccc(C(=O)O)cc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: DNYHEVPHQAGYME-CMJOXMDJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Activity at human beta-2 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 468.94, ALogP 4.53, HBA 5, HBD 5, PSA 118.89, QED 0.3
Compound (SMILES): C[C@H](CNc1cccc(-c2ccc(C(=O)O)cc2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: BGFUXHUMITWARX-MWTRTKDXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Activity at human beta-2 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.93, ALogP 4.83, HBA 4, HBD 4, PSA 81.59, QED 0.4
Compound (SMILES): CC(/C=C/[C@H]1CCCN1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: MNVPYFNLMYKEKF-JFCAQSKFSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of RXRbeta in CV1 cells by cotransfection assay
Measurement: EC50 = 1291 nM (pChEMBL 5.889999866485596)
Descriptors: MW 367.53, ALogP 5.59, HBA 2, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: BRPLIQAYHUTTTE-ZCYQVOJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 422.53, ALogP 4.27, HBA 3, HBD 2, PSA 75.01, QED 0.5
Compound (SMILES): COC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n21
InChIKey: ASHKGQSWULXZOV-SHVIVCPWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 248.28, ALogP 0.27, HBA 5, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): CCC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n21
InChIKey: OFSIBXOWPSRGLA-RPFQZYLTSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 246.31, ALogP 1.08, HBA 4, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): Cc1nc[nH]c1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: XMXQTAXOTWDYTP-QUCCMNQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 411.51, ALogP 2.02, HBA 5, HBD 3, PSA 119.9, QED 0.52
Compound (SMILES): Cc1nccn1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: FSIREUUIWZPQTN-UXHICEINSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 411.51, ALogP 1.95, HBA 6, HBD 2, PSA 109.04, QED 0.59
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@]1(Cc2ccccc2)CCCC2N(C1=O)[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC21CCCC1
InChIKey: JCDYDSNMIMDUJL-MTFKKOOHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity against bradykinin B2 receptor
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 1332.6
Compound (SMILES): O=c1ccccn1CC1CCCNC1
InChIKey: CRXGPVZZFUWGAF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 192.26, ALogP 0.85, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CCCN(C(=O)/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey: VIZAAKZNZOJRNG-DWLYSLLYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of RXRbeta in CV1 cells by cotransfection assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 385.55, ALogP 5.61, HBA 2, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): CCC(O)(CC)c1cc(F)cc(OCc2ccc3c(-c4ccoc4)cc(=O)oc3c2)c1
InChIKey: SYSAVWZJCBIDKF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human polymorphonuclear leukocyte
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 422.45, ALogP 5.78, HBA 5, HBD 1, PSA 72.81, QED 0.38
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)c2ccc(COc3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2o1
InChIKey: OMQQHOOVZKMQNO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human polymorphonuclear leukocyte
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 530.37, ALogP 6.63, HBA 4, HBD 1, PSA 59.67, QED 0.23
Compound (SMILES): CC(/C=C/CN(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: MUAWNZBLKUQMAM-HMSDUJDUSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of RXRbeta in CV1 cells by cotransfection assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 343.51, ALogP 5.3, HBA 2, HBD 1, PSA 40.54, QED 0.58
Compound (SMILES): CCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey: PQPQJCKYWXRQJD-DWLYSLLYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of RXRbeta in CV1 cells by cotransfection assay
Measurement: EC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 357.54, ALogP 5.7, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): CC(C)(C(=O)O)N1CCC(C(=O)NC2CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccccc2)CC1
InChIKey: TXEFMFGXKKPZEW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Inhibition of I309-induced chemotaxis in L1.2 cells expressing CCR8
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 590.16, ALogP 6.11, HBA 5, HBD 2, PSA 82.11, QED 0.31
Compound (SMILES): CC(C)(C(=O)O)N1CCC(C(=O)NC2CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccccc2)C1
InChIKey: QIDWKMNIWOOQON-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Inhibition of I309-induced chemotaxis in L1.2 cells expressing CCR8
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 576.14, ALogP 5.72, HBA 5, HBD 2, PSA 82.11, QED 0.34
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)c2cc(Sc3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)ccc2o1
InChIKey: QKMNIOZVBCUHRZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human polymorphonuclear leukocyte
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 532.41, ALogP 7.2, HBA 4, HBD 1, PSA 50.44, QED 0.22
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CCCCCO)nc32)[C@H](O)[C@@H]1O
InChIKey: MXKGVBYJIUTPDZ-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.48, ALogP -0.47, HBA 10, HBD 5, PSA 154.65, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CCCO)nc32)[C@H](O)[C@@H]1O
InChIKey: ZKQWLDZBJGNXHZ-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 404.43, ALogP -1.25, HBA 10, HBD 5, PSA 154.65, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CCC(C)O)nc32)[C@H](O)[C@@H]1O
InChIKey: MZPCVKUJIVUKFS-WJESWFQVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 2433 nM (pChEMBL 5.610000133514404)
Descriptors: MW 418.45, ALogP -0.86, HBA 10, HBD 5, PSA 154.65, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4ccccc4[N+](=O)[O-])nc32)[C@H](O)[C@@H]1O
InChIKey: KGJGOXOKAVSJGV-PCUSSDDASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 511.5, ALogP 0.01, HBA 12, HBD 5, PSA 197.79, QED 0.16
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#Cc4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: KNJFZQGPIMLBJM-QPXQOZNCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 4963 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466.5, ALogP 0.42, HBA 10, HBD 4, PSA 143.65, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#C[C@@H](C)O)nc32)[C@H](O)[C@@H]1O
InChIKey: CFAZRMAXEYJQGT-MWEFJKQRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 404.43, ALogP -1.25, HBA 10, HBD 5, PSA 154.65, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)C1CCCCC1)C2
InChIKey: PUAFUZDTMVHXBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 322.43, ALogP 1.5, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4cccc([N+](=O)[O-])c4)nc32)[C@H](O)[C@@H]1O
InChIKey: LEVYHWDETTZZKX-PCUSSDDASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 511.5, ALogP 0.01, HBA 12, HBD 5, PSA 197.79, QED 0.16
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: QXYKBAKDCVFRMY-QPXQOZNCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 450.5, ALogP 0.61, HBA 9, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#C[C@H](C)O)nc32)[C@H](O)[C@@H]1O
InChIKey: CFAZRMAXEYJQGT-JPLXVROMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 404.43, ALogP -1.25, HBA 10, HBD 5, PSA 154.65, QED 0.38
Compound (SMILES): CCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: PFHQSNAQKZORAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 268.34, ALogP 0.33, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): CCCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: ZTRWXFFYFBYLJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 282.37, ALogP 0.72, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCC2NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: GSDOCCQCQXIOCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 406.33, ALogP 2.45, HBA 3, HBD 2, PSA 89.26, QED 0.47
Compound (SMILES): CC1=CC(=O)[C@H](c2c(O)cc(/C=C/c3ccc(O)c(O)c3)oc2=O)[C@@H](c2ccc(O)c(O)c2)O1
InChIKey: KYFXISLAEBFZFO-NJPHHMIOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of recombinant Influenza A virus H1N1 neuraminidase
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.43, ALogP 3.67, HBA 9, HBD 5, PSA 157.66, QED 0.36
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4cccc(C(=O)O)c4)nc32)[C@H](O)[C@@H]1O
InChIKey: PIJFDUYGIMMLFG-PCUSSDDASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 3783 nM (pChEMBL 5.420000076293945)
Descriptors: MW 510.51, ALogP -0.2, HBA 11, HBD 6, PSA 191.95, QED 0.23
Compound (SMILES): Nc1ccccc1C#Cc1cncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: IARDESHMMYHYBU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 444.9, ALogP 5.57, HBA 5, HBD 2, PSA 73.06, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4cccc(C(=O)OC)c4)nc32)[C@H](O)[C@@H]1O
InChIKey: QHIQMROZSSKKAH-NICAYJAGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 524.53, ALogP -0.11, HBA 12, HBD 5, PSA 180.95, QED 0.21
Compound (SMILES): CCCCCCCCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey: UDVMICRJXWINTB-ZKYGTFQSSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity to RXRbeta
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.7, ALogP 8.04, HBA 2, HBD 1, PSA 40.54, QED 0.2
Compound (SMILES): CCCCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIKey: KQRUCMPFAOHXEQ-WEGNKRRCSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of RXRbeta in CV1 cells by cotransfection assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 397.6, ALogP 6.4, HBA 2, HBD 1, PSA 40.54, QED 0.41
Compound (SMILES): Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1
InChIKey: XQWATEKYOOFROO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 444.9, ALogP 5.57, HBA 5, HBD 2, PSA 73.06, QED 0.31
Compound (SMILES): Nc1ccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1
InChIKey: PTARQPWAPBTGAG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 444.9, ALogP 5.57, HBA 5, HBD 2, PSA 73.06, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4cccc(OC)c4)nc32)[C@H](O)[C@@H]1O
InChIKey: GEOZIXJKQJZEIY-NICAYJAGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 496.52, ALogP 0.11, HBA 11, HBD 5, PSA 163.88, QED 0.28
Compound (SMILES): CC(/C=C/CN(c1cc(C(C)(C)C)cc2c1CCC2(C)C)C(C)C)=C\C(=O)O
InChIKey: ATXJSKRTXBCBTN-BFHPBESDSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of RXRbeta in CV1 cells by cotransfection assay
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 383.58, ALogP 6.01, HBA 2, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): CN1CCCC(Cn2ccccc2=O)C1
InChIKey: FMWYSRDSTFSEEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 206.29, ALogP 1.19, HBA 3, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): O=c1ccccn1CC1CCCN(Cc2ccccc2)C1
InChIKey: BVHSHDLWBLTBGD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 282.39, ALogP 2.76, HBA 3, HBD 0, PSA 25.24, QED 0.86