lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1NC(C)(C)COC1(O)c1cccnc1
InChIKey: FAQPJNPOZWJWED-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.29, ALogP 1.01, HBA 4, HBD 2, PSA 54.38, QED 0.74
Compound (SMILES): CC1NC(C)(C)COC1(O)c1ccccn1
InChIKey: WROCJHDKYNTMKL-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.29, ALogP 1.01, HBA 4, HBD 2, PSA 54.38, QED 0.74
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccccc1Br
InChIKey: KKXQNAGTKHZSRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 429.17, ALogP 5.15, HBA 2, HBD 1, PSA 41.62, QED 0.67
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccccc1Cl
InChIKey: USJAOUSWGAHVII-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 384.72, ALogP 5.04, HBA 2, HBD 1, PSA 41.62, QED 0.74
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccccc1F
InChIKey: XCCBBLZKVMCHHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 368.26, ALogP 4.53, HBA 2, HBD 1, PSA 41.62, QED 0.79
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: ORDPHVUTWZTFSU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 395.27, ALogP 4.3, HBA 4, HBD 1, PSA 84.76, QED 0.48
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc(O)cc1
InChIKey: QNLDNZHJFQMGHT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 366.27, ALogP 4.09, HBA 3, HBD 2, PSA 61.85, QED 0.79
Compound (SMILES): COc1ccc(Nc2nc(N3CCNCC3)nc3[nH]cnc23)cc1
InChIKey: PCKCXNYUARJIGR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 325.38, ALogP 1.51, HBA 7, HBD 3, PSA 90.99, QED 0.67
Compound (SMILES): c1ccc(Cn2cnc3c(N4CCOCC4)ncnc32)cc1
InChIKey: WDNWCHAWRTVFRV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.35, ALogP 1.71, HBA 6, HBD 0, PSA 56.07, QED 0.74
Compound (SMILES): Cc1cccc(Nc2nc(N3CCNCC3)nc3[nH]cnc23)c1
InChIKey: XFSOUPOWXHXIQC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 309.38, ALogP 1.81, HBA 6, HBD 3, PSA 81.76, QED 0.68
Compound (SMILES): COc1cccc(Nc2nc(N3CCNCC3)nc3[nH]cnc23)c1
InChIKey: GMTDNIDLALXGFK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.38, ALogP 1.51, HBA 7, HBD 3, PSA 90.99, QED 0.67
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(Cc3c[nH]cn3)CC2)cc1
InChIKey: LMIYNBLFZFTTLT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] (R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 310.32, ALogP 2.75, HBA 3, HBD 1, PSA 35.16, QED 0.95
Compound (SMILES): CC(C)(C)c1ccc(N2CCN(Cc3c[nH]cn3)CC2)cc1
InChIKey: WKOBKDIXZOEFOJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] (R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 298.43, ALogP 3.03, HBA 3, HBD 1, PSA 35.16, QED 0.95
Compound (SMILES): c1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: DKJLGZJEDGFKIC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] (R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 241.34, ALogP 2.87, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): Fc1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: IXNINVYBQXUWTR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] (R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 259.33, ALogP 3.01, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: UWQJLRSDWKXACT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] (R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 286.34, ALogP 2.78, HBA 4, HBD 1, PSA 75.06, QED 0.69
Compound (SMILES): FC(F)(F)c1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: UUTLATQGKXUVDD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] (R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 309.33, ALogP 3.89, HBA 2, HBD 1, PSA 31.92, QED 0.93
Compound (SMILES): COS(=O)(=O)[O-].C[N+](C)(C)c1cccc(OC(=O)Nc2ccccc2)c1
InChIKey: CQGHRZNZXOPOFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human whole RBC AChE pretreated for 30 mins by Ellman technique
Measurement: IC50 = 1875 nM (pChEMBL 5.730000019073486)
Descriptors: MW 271.34, ALogP 3.49, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): c1ccc2c(c1)[nH]c1cc3c(cc12)CCCC3
InChIKey: UGDMNHLHRPPNBC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.3, ALogP 4.2, HBA 0, HBD 1, PSA 15.79, QED 0.59
Compound (SMILES): Clc1ccc([C@]23CCN4CC[C@]2(C4)C3)cc1Cl
InChIKey: URWDPKNAGFZFDK-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 268.19, ALogP 3.73, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2OC)cc1
InChIKey: KVJWJWWPSCKHGH-OYKKKHCWSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells using bisP-nitrophenyl phosphate as a substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.54, ALogP 5.44, HBA 7, HBD 0, PSA 82.14, QED 0.3
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccc([N+](=O)[O-])cc4)C3=O)cc2OC)cc1
InChIKey: PMOFUGPNDRLXEL-OYKKKHCWSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells using bisP-nitrophenyl phosphate as a substrate
Measurement: IC50 = 60900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 534.55, ALogP 5.21, HBA 9, HBD 0, PSA 125.28, QED 0.16
Compound (SMILES): Cc1ccccc1OCC(=O)NCC(=O)OCC(=O)c1ccc2ccccc2c1
InChIKey: IDZHTXAQLXVBJW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.42, ALogP 3.07, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: RWGXNTUFMXASQV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.79, ALogP 2.27, HBA 6, HBD 1, PSA 90.93, QED 0.6
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@@]8(C)[C@@H](CC[C@]9(C)[C@@H]8CC=C8[C@@H]%10CC(C)(C)CC[C@]%10(C(=O)O[C@@H]%10O[C@H](CO[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@@H](O)[C@H](O)[C@H]%10O)CC[C@]89C)[C@]7(C)CO)OC[C@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIKey: JQRSXCMDPLDAJV-PARJEWBKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 2162.24
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@]8(C)[C@H]9CC=C%10[C@@H]%11CC(C)(C)CC[C@]%11(C(=O)O[C@@H]%11O[C@H](CO[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)CC[C@@]%10(C)[C@]9(C)CC[C@H]8C7(C)C)OC[C@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIKey: LYZNTGCVMWIGPU-YWLSKINTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 2146.24
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@]8(C)[C@H]9CC=C%10[C@@H]%11CC(C)(C)CC[C@]%11(C(=O)O[C@@H]%11O[C@H](CO[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)CC[C@@]%10(C)[C@]9(C)CC[C@H]8C7(C)C)OC[C@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIKey: BHHFSNCTZVVISM-GRZVMDJFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 2308.38
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: QDUNASUIHMLOJM-VYEWMGKISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 927.13, ALogP 1.17, HBA 17, HBD 10, PSA 274.75, QED 0.12
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: RYHDIBJJJRNDSX-KBGPWGNCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1221.39
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O)[C@@H](O)[C@H]9O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: GROQHEZXWUJYNW-SBYZPOCPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1337.51
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O)[C@@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: PLQZZVHULIUSEV-FXDKWXKUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1353.51
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@@H](O)[C@H]9O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: COIHWEMJSUDENE-AQQAMTNWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1499.65
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OPDMMMZEWMDDKL-CILBPKMSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1515.65
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@@H](O)[C@H]9O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FICAKDVNAHFTMY-JYHFIEJESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1661.79
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: RSXCUISJJNMWSU-FMYXLBHYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1677.79
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)oc(=O)c1ccccc12
InChIKey: KWLDLJHPVBNVLM-UHFFFAOYSA-N
Target: UDP-galactose 4-epimerase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E9
Assay: Inhibition of hexahistidine-tagged Trypanosoma brucei UDP-galactose-4'epimerase expressed in Escherichia coli
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 435.44, ALogP 5.56, HBA 4, HBD 2, PSA 96.61, QED 0.28
Compound (SMILES): CCCCSc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIKey: CDYDAAJLMKKNFH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as luciferase activity by transactivation assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 439.61, ALogP 5.97, HBA 6, HBD 2, PSA 75.11, QED 0.16
Compound (SMILES): CCCCCCCCSc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIKey: UKBQVAKIOQFUCV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as luciferase activity by transactivation assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 495.71, ALogP 7.53, HBA 6, HBD 2, PSA 75.11, QED 0.1
Compound (SMILES): CCCCNc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIKey: UCZCXHRURVAXFV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as luciferase activity by transactivation assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 422.55, ALogP 5.29, HBA 6, HBD 3, PSA 87.14, QED 0.22
Compound (SMILES): COC(=O)c1ccc2[nH]c3cc(C(C)(C)C)ccc3c2c1
InChIKey: UIUMIPOASYICHI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 281.36, ALogP 4.41, HBA 2, HBD 1, PSA 42.09, QED 0.67
Compound (SMILES): CNCCC1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1.Cl
InChIKey: WCTIPZMGJSWXAU-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 315.8, ALogP 3.56, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): Cc1nc(Nc2cccc3c2C[C@H](O)CC3)oc1-c1ccc(C(F)(F)F)cc1
InChIKey: CHLCWXNTFXVPAL-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 388.39, ALogP 5.26, HBA 4, HBD 2, PSA 58.29, QED 0.64
Compound (SMILES): Cc1nc(Nc2cccc3c2C[C@@H](O)CC3)oc1-c1ccc(C(F)(F)F)cc1
InChIKey: CHLCWXNTFXVPAL-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 388.39, ALogP 5.26, HBA 4, HBD 2, PSA 58.29, QED 0.64
Compound (SMILES): CCc1nc(Nc2cccc3c2CC(O)CC3)oc1-c1ccc(C(F)(F)F)cc1
InChIKey: MKRYQIRCHQRSKG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 402.42, ALogP 5.52, HBA 4, HBD 2, PSA 58.29, QED 0.6
Compound (SMILES): CC(C)c1nc(Nc2cccc3c2CC(O)CC3)oc1-c1ccc(C(F)(F)F)cc1
InChIKey: LCTMCXQKUVJCME-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 416.44, ALogP 6.08, HBA 4, HBD 2, PSA 58.29, QED 0.54
Compound (SMILES): Brc1ccc(Nc2ncnc3c2ncn3Cc2ccccc2)cc1
InChIKey: LGBRLFNQMISESG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.25, ALogP 4.38, HBA 5, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)c(C)c2)CC1c1ccc(C)cc1
InChIKey: JUIDUMLDDCXYKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 17490 nM (pChEMBL 4.760000228881836)
Descriptors: MW 306.41, ALogP 4.31, HBA 2, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): COc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C(C)=O)cc1
InChIKey: BSVIZWSWNYCASX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 15240 nM (pChEMBL 4.820000171661377)
Descriptors: MW 322.41, ALogP 4.01, HBA 3, HBD 0, PSA 41.9, QED 0.86
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)c(C)c2)CC1c1ccccc1Cl
InChIKey: OQAOOCZLZOAGHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 21480 nM (pChEMBL 4.670000076293945)
Descriptors: MW 326.83, ALogP 4.65, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)c(C)c2)CC1c1ccccc1
InChIKey: GKFNUTZJSAHPAE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 20040 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.38, ALogP 4, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): Cc1cc2c(cc1C)C(=O)OC(CCN(C)C)(c1ccc3ccccc3c1)C2.Cl
InChIKey: RJCAWBGUPBDGOR-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 373.5, ALogP 5.02, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COc1cccc(C2(CCN(C)C)Cc3cc(C)c(C)cc3C(=O)O2)c1.Cl
InChIKey: SLXAQLYENZRNCS-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 353.46, ALogP 3.87, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)cc1
InChIKey: VOEBMPAZQQYYGC-BKUYFWCQSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 474.52, ALogP 4.79, HBA 4, HBD 5, PSA 132.55, QED 0.31
Compound (SMILES): Cc1cc(C(=O)O)[nH]c1/C=C1\C(=O)Nc2cc(NC(=O)Nc3ccccc3)ccc21
InChIKey: DEYLMMAOKCQOMO-WJDWOHSUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.41, ALogP 4.16, HBA 3, HBD 5, PSA 123.32, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)Oc1cccnc1
InChIKey: UPRPNGGSKFBCOW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human whole RBC AChE pretreated for 30 mins by Ellman technique
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.22, ALogP 2.69, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): C[n+]1cccc(OC(=O)Nc2ccccc2)c1.[Br-]
InChIKey: WZOIYVSATGAMMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human whole RBC AChE pretreated for 30 mins by Ellman technique
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 229.26, ALogP 2.12, HBA 2, HBD 1, PSA 42.21, QED 0.8
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)(C)C1N2C.[Br-]
InChIKey: DAWQLRURZLXMJG-OIBOYYEISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human whole RBC AChE pretreated for 30 mins by Ellman technique
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 290.39, ALogP 1.92, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CN1c2ccc(OC(=O)Nc3ccccc3)cc2[C@]2(C)CC[N+](C)(C)C12.[Br-]
InChIKey: ZFRHXTXUGNXDGS-ANQAEFHNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human whole RBC AChE pretreated for 30 mins by Ellman technique
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 352.46, ALogP 3.81, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Clc1ccc([C@@H]2CCNC[C@@]23CCCOC3)cc1Cl
InChIKey: FOZZHOLQHJQMRY-SWLSCSKDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 300.23, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): O=C1S/C(=C\c2ccc(OCc3cccc(B(O)O)c3)cc2)C(=O)N1Cc1ccc(F)cc1
InChIKey: VTNKMYWFWQTEHE-XKZIYDEJSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells assessed as lysophosphatidulcholine release
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 463.3
Compound (SMILES): O=C1S/C(=C\c2ccc(OCc3ccc(B(O)O)cc3)cc2)C(=O)N1Cc1ccc(F)cc1
InChIKey: BRWUZCBSWABPMR-XKZIYDEJSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells assessed as lysophosphatidulcholine release
Measurement: IC50 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 463.3
Compound (SMILES): O=C(CNC(=O)c1ccccc1)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIKey: RYBIYPPJKCXLPB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 490.87, ALogP 5.01, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c1C
InChIKey: QUGJQHPXPDKQSU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 372.42, ALogP 1.91, HBA 6, HBD 1, PSA 86.63, QED 0.54
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1cc2c3ccccc3ccc2c2ccccc12
InChIKey: CNGJUUUZGJBLCO-UHFFFAOYSA-N
Target: UDP-galactose 4-epimerase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E9
Assay: Inhibition of hexahistidine-tagged Trypanosoma brucei UDP-galactose-4'epimerase expressed in Escherichia coli
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 467.52, ALogP 7.76, HBA 2, HBD 2, PSA 66.4, QED 0.26
Compound (SMILES): O=C(O)c1cc(Cl)ccc1-c1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: OIMNBUIMEWNYHL-UHFFFAOYSA-N
Target: UDP-galactose 4-epimerase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E9
Assay: Inhibition of hexahistidine-tagged Trypanosoma brucei UDP-galactose-4'epimerase expressed in Escherichia coli
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 474.34, ALogP 7.18, HBA 2, HBD 2, PSA 66.4, QED 0.29
Compound (SMILES): O=C(O)c1cc(Cl)ccc1-c1ccc(Cl)cc1C(=O)NC1=CC2=C(CC1)c1c(Cl)cc(Cl)cc1C2
InChIKey: CNXUEMUZEWTDRY-UHFFFAOYSA-N
Target: UDP-galactose 4-epimerase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E9
Assay: Inhibition of hexahistidine-tagged Trypanosoma brucei UDP-galactose-4'epimerase expressed in Escherichia coli
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 545.25, ALogP 8.08, HBA 2, HBD 2, PSA 66.4, QED 0.35
Compound (SMILES): COC[C@@]12CN(C(C)C)CC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: UOWSMEUBNCLAHO-IAGOWNOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.28, ALogP 4.38, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): OCCOCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: PUBYRGBUEQWIFF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 375.43, ALogP 3.98, HBA 6, HBD 2, PSA 80.41, QED 0.45
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCc4ccccn4)c3c2-c2ccccc2)cc1
InChIKey: MKCFPYHNEMADCN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 392.46, ALogP 5.61, HBA 5, HBD 1, PSA 63.84, QED 0.41
Compound (SMILES): CCCCCCCNc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIKey: SHOPVBFKACGBAB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as luciferase activity by transactivation assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.64, ALogP 6.46, HBA 6, HBD 3, PSA 87.14, QED 0.14
Compound (SMILES): Cc1ccc2[nH]c3ccc(C(F)(F)F)cc3c2c1
InChIKey: KIKCAVCUKRAGJM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 249.24, ALogP 4.65, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): OC1CCc2cccc(Nc3nc(Br)c(-c4ccc(C(F)(F)F)cc4)o3)c2C1
InChIKey: UNUKLCQFLQMDAD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 453.26, ALogP 5.72, HBA 4, HBD 2, PSA 58.29, QED 0.53
Compound (SMILES): COc1cc(OC)cc(C2CC(c3ccc(C)c(C)c3)=NN2C(C)=O)c1
InChIKey: IFBBHVRVNLEUFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 17310 nM (pChEMBL 4.760000228881836)
Descriptors: MW 352.43, ALogP 4.02, HBA 4, HBD 0, PSA 51.13, QED 0.84
Compound (SMILES): CN(C)CCC1(c2ccc(Cl)cc2)Cc2ccc3ccccc3c2C(=O)O1.O=C(O)C(=O)O
InChIKey: NGYAIUPWRLHJKJ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 379.89, ALogP 5.05, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): C=CCN(CC=C)c1cccc(C2(CCN(C)C)Cc3ccccc3C(=O)O2)c1.Cl
InChIKey: QSIHNHRZRFKYCL-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 390.53, ALogP 4.43, HBA 4, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): COc1cc(OC)cc(C2(CCN(C)C)Cc3cc(C)c(C)cc3C(=O)O2)c1.Cl
InChIKey: KTNPNHYXGAZTRS-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 383.49, ALogP 3.88, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): Cc1cc2c(cc1C)C(=O)OC(CCN(C)C)(c1ccc(Cl)c(Cl)c1)C2.Cl
InChIKey: IDBWPPBLMGQHNZ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 392.33, ALogP 5.17, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): CN(C)CCC1(c2ccc(Cl)cc2)Cc2ccccc2CO1.Cl
InChIKey: OWWHPYVCXNUFLU-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 315.84, ALogP 4.26, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): Cc1cc(C(=O)O)[nH]c1/C=C1\C(=O)Nc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21
InChIKey: IETGYNOUAIXUTD-YBEGLDIGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.86, ALogP 4.81, HBA 3, HBD 5, PSA 123.32, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc(C(=O)O)[nH]2)cc1
InChIKey: RMPQFEZMASYAHZ-YVLHZVERSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.41, ALogP 3.86, HBA 4, HBD 5, PSA 132.55, QED 0.4
Compound (SMILES): COc1ccc(NCc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: GWKBMKSVSQYNSV-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of interleukin-5 in mouse Y16 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.48, ALogP 5.37, HBA 5, HBD 1, PSA 60.7, QED 0.58
Compound (SMILES): O=c1c(CNc2ccc(O)cc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: JAGLRORBIRZKSI-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of interleukin-5 in mouse Y16 cells
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 379.46, ALogP 5.07, HBA 5, HBD 2, PSA 71.7, QED 0.59
Compound (SMILES): O=C1S/C(=C\c2ccc(OCc3ccccc3B(O)O)cc2)C(=O)N1Cc1ccc(F)cc1
InChIKey: MKANCOKRJPTBKD-XKZIYDEJSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells assessed as lysophosphatidulcholine release
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 463.3
Compound (SMILES): O=C1S/C(=C\c2cccc(OCc3cccc(B(O)O)c3)c2)C(=O)N1Cc1ccc(F)cc1
InChIKey: JNLJEDZZDOOZJQ-XKZIYDEJSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells assessed as lysophosphatidulcholine release
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.3
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIKey: UKMSUNONTOPOIO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from Homo sapiens (human) PPARdelta receptor by scintillation proximity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 340.59, ALogP 7.89, HBA 1, HBD 1, PSA 37.3, QED 0.23
Compound (SMILES): O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OKXFBEYCJRMINR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): COC1C=CC(CNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)(OC)O1
InChIKey: OIPPCKROLJKWIL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 429.48, ALogP 4.87, HBA 7, HBD 1, PSA 78.64, QED 0.42
Compound (SMILES): CC1CN(c2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)CC(C)N1
InChIKey: USXVDGJVBMSMLM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 384.48, ALogP 4.74, HBA 5, HBD 1, PSA 54.19, QED 0.55
Compound (SMILES): COc1cc(CCc2ccc(N)cc2)cc(OC)c1
InChIKey: LIBKKCPPEBZEHD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 257.33, ALogP 3.07, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): Cc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C(N)=S)cc1
InChIKey: AAXJTXUUVCETME-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 323.47, ALogP 4.01, HBA 2, HBD 1, PSA 41.62, QED 0.85
Compound (SMILES): COc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C(N)=S)cc1
InChIKey: DHEZMKZYJNFVFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 339.46, ALogP 3.71, HBA 3, HBD 1, PSA 50.85, QED 0.87
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3ccc(O)cc3)C2)cc1C
InChIKey: KZDZNINRQVZLHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 325.44, ALogP 3.4, HBA 3, HBD 2, PSA 61.85, QED 0.83
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc(Br)cc1
InChIKey: JTFRWVFFXGWODA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 18450 nM (pChEMBL 4.730000019073486)
Descriptors: MW 412.11, ALogP 5.45, HBA 2, HBD 0, PSA 32.67, QED 0.65
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc(C)cc1
InChIKey: DQVOWUXKZUVAOF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 19320 nM (pChEMBL 4.710000038146973)
Descriptors: MW 347.24, ALogP 5, HBA 2, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): CN(C)CCC1(c2ccc(Cl)c(Cl)c2)Cc2ccccc2C(=O)O1.Cl
InChIKey: QJFMRLCFWSTTNL-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 364.27, ALogP 4.55, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CN(C)CCC1(c2cccc(Br)c2)Cc2ccccc2C(=O)O1.Cl
InChIKey: NHCUZBWEUSYCLQ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 374.28, ALogP 4.01, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCCN(C(=O)C(C)c1cccc(C(=O)c2ccccc2)c1)c1ccc2[nH]ccc2c1
InChIKey: LBNLMMKARBTIOL-UHFFFAOYSA-N
Target: Zinc finger protein GLI2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10070
Assay: Inhibition of human Gli2 expressed in mouse C3H10T1/2 cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 410.52, ALogP 5.95, HBA 2, HBD 1, PSA 53.17, QED 0.38
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: LDRYCDRIKRFDRD-HAHDFKILSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 420.47, ALogP 5.82, HBA 2, HBD 4, PSA 86.02, QED 0.31
Compound (SMILES): O=C(Nc1ccc(-c2ccc3ccccc3c2)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: JZCBGMAKTMOCFP-PKAZHMFMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 470.53, ALogP 6.97, HBA 2, HBD 4, PSA 86.02, QED 0.21
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4ccccc4)ccc32)c(C)c1C(=O)O
InChIKey: XBBZAHDOGBGKGM-BOPFTXTBSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.44, ALogP 4.47, HBA 3, HBD 5, PSA 123.32, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1
InChIKey: GJYUDCNOWIRHBL-WQRHYEAKSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 446.46, ALogP 4.48, HBA 4, HBD 5, PSA 132.55, QED 0.37
Compound (SMILES): O=c1c(CNCCO)coc2cccc(OCC3CCCCC3)c12
InChIKey: IKUWBPVEVPERCF-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of interleukin-5 in mouse Y16 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.41, ALogP 2.83, HBA 5, HBD 2, PSA 71.7, QED 0.76
Compound (SMILES): O=c1c(CNCCCO)coc2cccc(OCC3CCCCC3)c12
InChIKey: LPUBEUZBJCCGMU-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of interleukin-5 in mouse Y16 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.44, ALogP 3.22, HBA 5, HBD 2, PSA 71.7, QED 0.72
Compound (SMILES): O=c1c(CNCCCCCO)coc2cccc(OCC3CCCCC3)c12
InChIKey: IYXRTWTVFKAXLD-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of interleukin-5 in mouse Y16 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.49, ALogP 4, HBA 5, HBD 2, PSA 71.7, QED 0.62
Compound (SMILES): COc1ccc(Nc2nc(N3CCN(CCO)CC3)nc3[nH]cnc23)cc1
InChIKey: WVLBRBSXNBMXAR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 369.43, ALogP 1.22, HBA 8, HBD 3, PSA 102.43, QED 0.6
Compound (SMILES): COc1cccc(Nc2nc(N3CCN(CCO)CC3)nc3[nH]cnc23)c1
InChIKey: CPZZPNFLVVKVQF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.43, ALogP 1.22, HBA 8, HBD 3, PSA 102.43, QED 0.6
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc(Cl)cc1
InChIKey: YYMAYABEGTVMRS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 16140 nM (pChEMBL 4.789999961853027)
Descriptors: MW 367.66, ALogP 5.34, HBA 2, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc(F)cc1
InChIKey: PDGYHHNDLCODKQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 18350 nM (pChEMBL 4.739999771118164)
Descriptors: MW 351.21, ALogP 4.83, HBA 2, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): NC(=S)N1N=C(c2ccc(Br)c(Br)c2)CC1c1ccccc1Br
InChIKey: ZHTUALQWFKSYPM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 10970 nM (pChEMBL 4.960000038146973)
Descriptors: MW 518.07, ALogP 5.37, HBA 2, HBD 1, PSA 41.62, QED 0.54