lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCc2cccnc2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: RCOCLHFWXFEYJP-ZCNNSNEGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 491.59, ALogP 1.66, HBA 7, HBD 5, PSA 158.75, QED 0.3
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2nc(CC(=O)N3CCOCC3)cs2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: KQGGNGWTUPFEEI-HBMCJLEFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 610.73, ALogP 1.44, HBA 10, HBD 5, PSA 188.29, QED 0.22
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCc2ccccn2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: OCVGAOBGWXWLDR-ZCNNSNEGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 491.59, ALogP 1.66, HBA 7, HBD 5, PSA 158.75, QED 0.3
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: HHEMQCXGNMOOCD-VXNXHJTFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 561.68, ALogP 2.42, HBA 8, HBD 5, PSA 158.33, QED 0.26
Compound (SMILES): C[C@H]1C[C@H]1C1=N[C@H](/C=C\CCc2ccccc2)CS1
InChIKey: DZWZMINERXHIJR-YSVOVDGGSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was tested for inhibitory activity against tubulin polymerization
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.43, ALogP 4.35, HBA 2, HBD 0, PSA 12.36, QED 0.73
Compound (SMILES): CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: LFXDKGYPGBYESW-RBUKOAKNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.49, ALogP 1.05, HBA 5, HBD 2, PSA 101.57, QED 0.55
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1S(=O)(=O)c1ccccc1
InChIKey: PQRLBBNUDIFTLO-GSLIJJQTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Compound was tested for inhibitory activity against recombinant human Calpain 1
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 492.6, ALogP 2.96, HBA 5, HBD 1, PSA 92.78, QED 0.44
Compound (SMILES): NCCC1COCCC(N)=N1
InChIKey: ZPHRNAHMHZVACD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of inducible nitric oxide synthase
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 157.22, ALogP -0.52, HBA 4, HBD 2, PSA 73.63, QED 0.57
Compound (SMILES): NC(=O)CNC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: XEOVKXSFYIXXCT-HHHXNRCGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into His6-H-Ras-CVLS by farnesyl transferase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 695.88, ALogP 5.03, HBA 4, HBD 2, PSA 108.63, QED 0.46
Compound (SMILES): CSCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VDEUVZJQPRWULE-DZUOILHNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 731.88, ALogP -0.24, HBA 8, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NPVNOTIZHSHLKZ-YRCZKMHPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 818.36, ALogP 1.12, HBA 8, HBD 10, PSA 282.93, QED 0.03
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCCC(Oc5ccccc5)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: RFBNBCYROPRGHW-UEXBNONGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 476.92, ALogP 0.96, HBA 11, HBD 4, PSA 138.02, QED 0.38
Compound (SMILES): C[C@H](Cc1cc(O)c(O)cc1[N+](=O)[O-])[C@@H](C)Cc1cc(O)c(O)cc1[N+](=O)[O-]
InChIKey: FYRRTSVQMATNSC-AOOOYVTPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory activity against human reticulocyte 15-lipoxygenase (15-HLO)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 392.36, ALogP 3.38, HBA 8, HBD 4, PSA 167.2, QED 0.32
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)[nH]c2c1CCCC2
InChIKey: WEEGIHLRCOYVPM-GDNBJRDFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Evaluated for inhibitory activity towards tyrosine kinase Vascular endothelial growth factor receptor 2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 380.4, ALogP 3.1, HBA 3, HBD 4, PSA 119.49, QED 0.59
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2ccccc2C(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SQKAQIVUMGJDFA-FIBZEHAKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 952.09, ALogP 1.47, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cccc(C(=O)O)n2)c(I)c1
InChIKey: BXYDCMJPWMOWSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 447.21, ALogP 1.28, HBA 5, HBD 3, PSA 139.45, QED 0.6
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)Nc1ccccc1
InChIKey: MMEPFCPSICZTRG-CXFLKDOESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 578.66, ALogP 3.51, HBA 6, HBD 3, PSA 133.91, QED 0.34
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCc2ccccn2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: FZTRNGNCGLUUAW-HBMCJLEFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 505.62, ALogP 1.7, HBA 7, HBD 5, PSA 158.75, QED 0.28
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NC[C@@H]2CCCO2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: BLOFXBALQSQAJS-OKYOBFRVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 484.59, ALogP 1.24, HBA 7, HBD 5, PSA 155.09, QED 0.28
Compound (SMILES): C=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1)OC
InChIKey: LUEYTMPPCOCKBX-KWYHTCOPSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was evaluated for its anti tubulin activity
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.61, ALogP 6.37, HBA 3, HBD 0, PSA 21.59, QED 0.23
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCc2ccccc2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: IRWVNSOBGYUYHQ-HBMCJLEFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 490.6, ALogP 2.26, HBA 6, HBD 5, PSA 145.86, QED 0.31
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: PFHMEIAEFNAYHH-GVAUOCQISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 602.73, ALogP 1.41, HBA 8, HBD 5, PSA 169.41, QED 0.23
Compound (SMILES): Cc1ccc2[nH]cc(CCNC(=O)[C@@H]3CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N3)c2c1
InChIKey: GIIILVRGSMAAFN-PWWKTKHKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 557.69, ALogP 3.09, HBA 6, HBD 6, PSA 161.65, QED 0.23
Compound (SMILES): COC(=O)c1csc(NC(=O)[C@@H]2CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N2)n1
InChIKey: KMLCSDFVLZYRHL-XHSDSOJGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 541.63, ALogP 1.83, HBA 10, HBD 5, PSA 185.05, QED 0.2
Compound (SMILES): CC(C)=C/C=C/CC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1
InChIKey: ABDZABIBSBAXPA-XHMZZEABSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was tested for inhibitory activity against tubulin polymerization
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 275.46, ALogP 5.02, HBA 2, HBD 0, PSA 12.36, QED 0.38
Compound (SMILES): C/C=C/CC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1
InChIKey: XFMMTWJCZQWKLA-YNBYIRAWSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was tested for inhibitory activity against tubulin polymerization
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 235.4, ALogP 4.07, HBA 2, HBD 0, PSA 12.36, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AUPOJQYWSLXSAP-CUPIEXAXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 796.33, ALogP 1.5, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): CC1=C(C#N)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: JAXIKFIDJJLTAT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrenergic receptor
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 575.71, ALogP 5.94, HBA 6, HBD 2, PSA 111.3, QED 0.19
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])c(OC)c1
InChIKey: BTYBILKFYYEYRM-PKUSAGTQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrenergic receptor
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 638.77, ALogP 6.44, HBA 8, HBD 2, PSA 126.53, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZJRYSELENYTFKR-BBACVFHCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 775.92, ALogP 1.24, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VLXDEFRTAJLNNA-CUPIEXAXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 761.89, ALogP 0.85, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PJDCKQFLLOIVHJ-YRCZKMHPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 747.86, ALogP 0.92, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCCO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RQIFYTAAHPOYSP-KRCBVYEFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 729.84, ALogP -0.62, HBA 8, HBD 11, PSA 286.09, QED 0.03
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccccc2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: TUXNXHXUXJGQEC-ZCNNSNEGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 476.57, ALogP 2.58, HBA 6, HBD 5, PSA 145.86, QED 0.33
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(F)(F)F)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: GSZWIPCYHGDRHS-ZNMIVQPWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 482.5, ALogP 1.62, HBA 6, HBD 5, PSA 145.86, QED 0.3
Compound (SMILES): C[C@H](Cc1cc(O)c(O)cc1Br)[C@@H](C)Cc1cc(O)c(O)cc1Br
InChIKey: RPWAFUHXMZVHEN-AOOOYVTPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory activity against human reticulocyte 15-lipoxygenase (15-HLO)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 460.16, ALogP 5.09, HBA 4, HBD 4, PSA 80.92, QED 0.47
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: XSYGBVSQKPLETJ-VFUGHAIPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCc1cccc(N(C)C(=N)N(C)c2cccc3ccccc23)c1
InChIKey: QBAIHBUBFGCZAJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.44, ALogP 4.91, HBA 1, HBD 1, PSA 30.33, QED 0.55
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](CO)C(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: MPFUCMXUNNVDMK-ZGXWSNOMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 557.65, ALogP -0.72, HBA 9, HBD 6, PSA 195.63, QED 0.17
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: NOVJFAUTBKKWPT-WCIQWLHISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 541.65, ALogP 0.31, HBA 8, HBD 5, PSA 175.4, QED 0.24
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCCC(C(=O)O)C2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: UZXIXIPVHDQVEN-NXEWRWPSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 569.66, ALogP 0.38, HBA 8, HBD 6, PSA 203.47, QED 0.19
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: CIXKGTRSLSCVMK-ZNMIVQPWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.5, ALogP 0.69, HBA 6, HBD 5, PSA 145.86, QED 0.34
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)Nc1ccccc1
InChIKey: HSBMXZBFFIYWNX-TYZCYBQVSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 542.68, ALogP 3.27, HBA 6, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)CC3(CC3)C2)cc1
InChIKey: FYRCNOIXUSIORI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 361.41, ALogP 4.1, HBA 2, HBD 1, PSA 60.16, QED 0.89
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)cc1Br
InChIKey: QJSBOZBRPNQYEP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.36, ALogP 4.59, HBA 3, HBD 1, PSA 69.39, QED 0.77
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1Br
InChIKey: UDBCPQXVYFZBDG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 433.37, ALogP 5.35, HBA 3, HBD 0, PSA 43.37, QED 0.65
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NC[C@H]2CCCO2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: BLOFXBALQSQAJS-HCXYKTFWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 484.59, ALogP 1.24, HBA 7, HBD 5, PSA 155.09, QED 0.28
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)cc1Cl
InChIKey: BOEJXBGCXOGVPM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.9, ALogP 4.48, HBA 3, HBD 1, PSA 69.39, QED 0.84
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](O)C(C)C)C(C)C)C(=O)C(=O)Nc1ccccc1
InChIKey: LIXBSOHVZDEEHF-RRXGFBBESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 592.68, ALogP 2.51, HBA 6, HBD 4, PSA 144.91, QED 0.27
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCc2ccncc2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: LBRJOSQRLMLOKR-ZCNNSNEGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 491.59, ALogP 1.66, HBA 7, HBD 5, PSA 158.75, QED 0.3
Compound (SMILES): CSc1ccnc(C[S+]([O-])c2nc3cc(OC(C)C)ccc3[nH]2)c1
InChIKey: IJZKZDQFCCDLFT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: The compound was evaluated for its inhibitory activity towards Protein tyrosine phosphatase of CD45
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 361.49, ALogP 3.77, HBA 5, HBD 1, PSA 73.86, QED 0.53
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCN(C)CC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: QVSFXCPFXRMRPC-ZCNNSNEGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 540.66, ALogP -0.16, HBA 8, HBD 5, PSA 169.41, QED 0.23
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CC(C)OC(C)C2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: FJNKHZSZRBTEEM-BFIYSBSQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 555.67, ALogP 0.7, HBA 8, HBD 5, PSA 175.4, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cccc(C(=O)O)n2)c(Br)c1
InChIKey: CENRWHQRLXBOHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 400.21, ALogP 1.44, HBA 5, HBD 3, PSA 139.45, QED 0.71
Compound (SMILES): CCCc1c(OCCCCCCc2cccc(OCCCCCC(=O)O)c2CCC(=O)O)ccc2c1OCCC2=O
InChIKey: KLENIMLYAFNVOB-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was tested for inhibitory activity against human neutrophil LTB4 receptor binding
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 568.71, ALogP 6.83, HBA 6, HBD 2, PSA 119.36, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cccc(C(=O)O)n2)c(F)c1
InChIKey: VEMMNPAJJLEYDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 339.3, ALogP 0.82, HBA 5, HBD 3, PSA 139.45, QED 0.75
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccccc2)CN1S(=O)(=O)c1ccccc1
InChIKey: UZISLNFABGKCDY-FBLLAGFSSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Compound was tested for inhibitory activity against recombinant human Calpain 1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 542.64, ALogP 2.15, HBA 7, HBD 1, PSA 126.92, QED 0.31
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIKey: IJRMOTAUDSEILF-HKUYNNGSSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Compound was tested for inhibitory activity against recombinant human Calpain 1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 386.47, ALogP 1.77, HBA 4, HBD 1, PSA 83.55, QED 0.74
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)O2
InChIKey: DHXANQGCRAVCSQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q9GJT6
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus monkey caudate-putamen
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: XSYGBVSQKPLETJ-JSRAGOMMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): N=C(N1CCCc2ccccc21)N1CCCc2ccccc21
InChIKey: YTBDBLBPMFQPCP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 291.4, ALogP 3.83, HBA 1, HBD 1, PSA 30.33, QED 0.59
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCCc2ccccc2)C1C#Cc1ccccc1
InChIKey: TVWVDSHAFHMKQL-CCFHIKDMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor in CHO cells
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 491.59, ALogP 6.13, HBA 5, HBD 1, PSA 68.12, QED 0.25
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NC[C@@H](C)CC
InChIKey: SXQPECMJHHMDFO-DUGYJJFCSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Binding affinity against human pepsin
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 713.89, ALogP 2.44, HBA 7, HBD 5, PSA 166.17, QED 0.14
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: PVHMTQKFPXCDJQ-XHPANXIASA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Binding affinity against human pepsin
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 756.91, ALogP 0.73, HBA 9, HBD 5, PSA 178.64, QED 0.13
Compound (SMILES): COc1ccc(C[C@H](S)C(=O)NCC(=O)N2[C@@H](c3ccccc3O)CC[C@H]2C(=O)O)cc1
InChIKey: OVBWZPZKGQVVOG-HBFSDRIKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 458.54, ALogP 2.17, HBA 6, HBD 4, PSA 116.17, QED 0.45
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
InChIKey: NHJXUXHFNPXRKO-CCFHIKDMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor in CHO cells
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 491.59, ALogP 6.48, HBA 5, HBD 1, PSA 68.12, QED 0.23
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](O)CC
InChIKey: YZORPUYWQSMGBV-ZIUUJSQJSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Binding affinity against human pepsin
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 622.83, ALogP 1.8, HBA 7, HBD 5, PSA 157.3, QED 0.17
Compound (SMILES): C=CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](O)CC
InChIKey: YZCWZTFSJLJQLC-UHBCUYOASA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Binding affinity against human pepsin
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 654.9, ALogP 2.1, HBA 8, HBD 5, PSA 157.3, QED 0.12
Compound (SMILES): COC(=O)C1C(c2ccccc2)CC2C[C@@H](O)C1N2C
InChIKey: AFEGPFDFZHEVOA-IOCOHYSWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.35, ALogP 1.4, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2[nH]c3ccccc3c2C1CN1CCCC1
InChIKey: SRBDHMOWSKFOIL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity for opioid receptor mu sites
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 442.39, ALogP 5.24, HBA 2, HBD 1, PSA 39.34, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1C#Cc1ccc([N+](=O)[O-])cc1
InChIKey: SZYHWSXMVYZTKX-YYDJUVGSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 460.49, ALogP 4.82, HBA 7, HBD 1, PSA 111.26, QED 0.22
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: TWWFAXQOKNBUCR-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 403.83, ALogP 4.37, HBA 6, HBD 1, PSA 85.32, QED 0.48
Compound (SMILES): Cc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2Cl)c(OC(C)C)c1
InChIKey: PWGZOUCWGRTPSM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from rat adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.24, ALogP 5.86, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCCCc2ccccc2)C1C#Cc1ccccc1
InChIKey: DQVGGZDGXRHKST-UUDCSCGESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor in CHO cells
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 505.61, ALogP 6.52, HBA 5, HBD 1, PSA 68.12, QED 0.16
Compound (SMILES): CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: YSTHUTDINUQVFV-RSYZFUPGSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Binding affinity against human pepsin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 582.76, ALogP 0.86, HBA 7, HBD 5, PSA 157.3, QED 0.21
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](O)CC
InChIKey: YZORPUYWQSMGBV-QZLCNWOESA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Binding affinity against human pepsin
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 622.83, ALogP 1.8, HBA 7, HBD 5, PSA 157.3, QED 0.17
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2cccc(O)c2)CC[C@H]1C(=O)O)[C@@H](S)Cc1cccc(O)c1
InChIKey: RIPSLZPJCFUKRL-QYZOEREBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 444.51, ALogP 1.87, HBA 6, HBD 5, PSA 127.17, QED 0.42
Compound (SMILES): CC[C@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC/N=C(\S)NC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: UFJYUSGISGEOOF-QKUYTOGTSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Binding affinity against human pepsin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 727.01, ALogP 1.9, HBA 8, HBD 7, PSA 181.69, QED 0.05
Compound (SMILES): CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)OC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: GNXRLNXFKDAFQU-ABTFIVDISA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Binding affinity against human pepsin
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 654.83, ALogP 0.79, HBA 9, HBD 5, PSA 183.6, QED 0.15
Compound (SMILES): COC(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: ITFWLAOOLMWNLG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 5.95 nM (pChEMBL 8.220000267028809)
Descriptors: MW 309.41, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O
InChIKey: JSFUMBWFPQSADC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.28, ALogP 0.79, HBA 6, HBD 4, PSA 138.22, QED 0.44
Compound (SMILES): COc1ccc(-c2csc3nc(=O)cc(N)n23)cc1
InChIKey: MLNHYWWTTFZRTB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.32, ALogP 2.01, HBA 6, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): Nc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccc(O)cc2)cc1
InChIKey: WUZXVGAJYSRIFG-QYZOEREBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 443.53, ALogP 1.75, HBA 6, HBD 5, PSA 132.96, QED 0.33
Compound (SMILES): COc1ccc(C[C@H](S)C(=O)NCC(=O)N2[C@@H](c3ccccc3OC)CC[C@H]2C(=O)O)cc1
InChIKey: RNXQKWJGTTWJCQ-DYXWJJEUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 472.56, ALogP 2.48, HBA 6, HBD 3, PSA 105.17, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)CCCCC(=O)Nc2ccc(OC)cc2C(=O)O)c(C(=O)O)c1
InChIKey: YWLLEUSTBASKAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-2 reverse transcriptase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 444.44, ALogP 3.24, HBA 6, HBD 4, PSA 151.26, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)CCCCC(=O)Nc2ccc(C)cc2C(=O)O)c(C(=O)O)c1
InChIKey: ZRLHQYRMFQVVEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-2 reverse transcriptase
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 412.44, ALogP 3.84, HBA 4, HBD 4, PSA 132.8, QED 0.46
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1ccc(Cl)cc1C(=O)O
InChIKey: GLZLZRHLPUFKOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-2 reverse transcriptase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 453.28, ALogP 4.53, HBA 4, HBD 4, PSA 132.8, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)O)nc1
InChIKey: NAOHAROVWHZEOI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-2 reverse transcriptase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 563.16, ALogP 4.51, HBA 5, HBD 4, PSA 145.69, QED 0.35
Compound (SMILES): CC1CCCCC1(c1ccccc1)N1CCCCC1
InChIKey: CBVUKHMVMNBFQP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity by displacement of [3H]TCP from PCP N-methyl-D-aspartate glutamate receptor of tissue homogenate preparation of rat brain without cerebellum (in vitro)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 257.42, ALogP 4.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC1CCC(c2ccccc2)(N2CCCCC2)CC1
InChIKey: REOAQFWFJYSNPN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity by displacement of [3H]TCP from PCP N-methyl-D-aspartate glutamate receptor of tissue homogenate preparation of rat brain without cerebellum (in vitro)
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 257.42, ALogP 4.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: DKSHYYFVJZOTGL-UHFFFAOYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 524.71, ALogP 6.9, HBA 2, HBD 4, PSA 86.02, QED 0.18
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: CDIMJEGYWSSELL-AQJXLSMYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1017.19
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2[C@@H](O)CC1N2C
InChIKey: SJWSSPYRKIZOGG-RUXDESIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 342.22, ALogP 2.76, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1c(Cl)cccc1C(F)(F)F
InChIKey: CHSQDJYRTBPAPX-BEOHRZGDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 494.99, ALogP 6.21, HBA 2, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(Cl)cc1NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: TXJCFDYEFCQRCZ-WBDNBOLYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 483.1, ALogP 6.49, HBA 3, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: HBOBRHZGDJYMCV-CZVYFBLQSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Woolly monkey sarcoma virus
UniProt: P03359
Assay: Ability to inhibit simian sarcoma virus reverse transcriptase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 889.91, ALogP 6.31, HBA 17, HBD 6, PSA 291.75, QED 0.05
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCCCCCCCCCCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: WLCJTWRWXNTRET-KPJFAVJXSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Woolly monkey sarcoma virus
UniProt: P03359
Assay: Ability to inhibit simian sarcoma virus reverse transcriptase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 890.13, ALogP 8.6, HBA 13, HBD 5, PSA 196.68, QED 0.11
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-MRXNPFEDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(C(F)(F)F)N=C(C)/C(=C(/O)OCC)C1C#Cc1ccccc1
InChIKey: XIYLDRCFTRPPIE-KNTRCKAVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 407.39, ALogP 4.31, HBA 5, HBD 1, PSA 68.12, QED 0.46
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)NCC1CCCCC1
InChIKey: FKOHSYGDMKTNKS-UHFFFAOYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 516.73, ALogP 7.23, HBA 2, HBD 4, PSA 86.02, QED 0.24
Compound (SMILES): CCCCCCCCN(CCCCCCCC)/N=C/c1cc2c3c4c(C)c(O)c2c(O)c1NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)/C=C/OC(C)(O4)C3=O
InChIKey: NBACJDQSNFDOAH-PZGXHWRPSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Woolly monkey sarcoma virus
UniProt: P03359
Assay: Ability to inhibit simian sarcoma virus reverse transcriptase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 948.25, ALogP 10.41, HBA 13, HBD 5, PSA 196.68, QED 0.03
Compound (SMILES): COC(=O)C1C(c2ccccc2)CC2[C@@H](O)CC1N2C
InChIKey: LIYDQJCDMBBSPX-IHXHZNKUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 275.35, ALogP 1.4, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cccs1
InChIKey: WZFJRUZYGPZGFO-DTQAZKPQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 335.43, ALogP 3.95, HBA 6, HBD 1, PSA 68.12, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1c1cccnc1
InChIKey: COCMDKLCGPHEHY-RELWKKBWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 392.46, ALogP 4.42, HBA 6, HBD 1, PSA 81.01, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(C)=C(C(C)=O)C1C#Cc1ccccc1
InChIKey: GJHYUVGBLVHQNH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 385.46, ALogP 4.09, HBA 4, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2c([nH]c3ccccc23)C1CN1CCCC1
InChIKey: SNEYMUAQCKBVHQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity for opioid receptor mu sites
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 442.39, ALogP 5.24, HBA 2, HBD 1, PSA 39.34, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2sccc2C1CN1CCCCC1
InChIKey: CFDUQHHQBATUFR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity for opioid receptor mu sites
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 423.41, ALogP 5.21, HBA 3, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2sccc2C1CN1CCCCC1
InChIKey: AWRJQLFBUIUNHN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity for opioid receptor mu sites
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 422.52, ALogP 4.92, HBA 3, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1c1ccccn1
InChIKey: QHYDNYDBCGHTJQ-RELWKKBWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 392.46, ALogP 4.42, HBA 6, HBD 1, PSA 81.01, QED 0.58
Compound (SMILES): CCOCN1C(C)=C(C(=O)OCC)C(C#Cc2ccccc2)C(C(=O)O)=C1c1ccccc1
InChIKey: MKAJQJWETORWFU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 445.52, ALogP 4.3, HBA 5, HBD 1, PSA 76.07, QED 0.51
Compound (SMILES): COc1ccc(OC)c(NCc2ccc3nc(N)nc(N)c3c2Cl)c1
InChIKey: KEPKKUKRTDFXHZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate reductase (DHFR) of in rat liver
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 359.82, ALogP 3.08, HBA 7, HBD 3, PSA 108.31, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1c1ccccc1
InChIKey: VIDSQWNAFHJCDL-FCDQGJHFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 391.47, ALogP 5.03, HBA 5, HBD 1, PSA 68.12, QED 0.55
Compound (SMILES): CCNC(=O)C1=C(c2ccccc2)N(COCC)C(C)=C(C(=O)OCC)C1C#Cc1ccccc1
InChIKey: CGZLXTNBAIZSMX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 472.59, ALogP 4.35, HBA 5, HBD 1, PSA 67.87, QED 0.46
Compound (SMILES): CCNC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1C#Cc1ccccc1
InChIKey: NGYVWUCYIMFLPI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 414.51, ALogP 3.64, HBA 4, HBD 2, PSA 67.43, QED 0.58