lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4ccc(Cl)cc4)ccc32)c(C)c1C(=O)O
InChIKey: RWCSLXSUPQHKBX-YVLHZVERSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 97.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 450.88, ALogP 5.12, HBA 3, HBD 5, PSA 123.32, QED 0.35
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4ccccc4)ccc32)c(C)c1CC(=O)O
InChIKey: LDYBJNSNFYSDIW-ODLFYWEKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 430.46, ALogP 4.4, HBA 3, HBD 5, PSA 123.32, QED 0.39
Compound (SMILES): CCCC(CO)NCc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: DQVUPVCVAHATEA-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 0.69
Compound (SMILES): CC(C)(CO)NCc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: YFTYZHMPFHEFCM-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of interleukin-5 in mouse Y16 cells
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 359.47, ALogP 3.61, HBA 5, HBD 2, PSA 71.7, QED 0.79
Compound (SMILES): CC(C)(C)C(CO)NCc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: OEQMESOVIVPDBC-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of interleukin-5 in mouse Y16 cells
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 387.52, ALogP 4.25, HBA 5, HBD 2, PSA 71.7, QED 0.74
Compound (SMILES): CSc1nc(NCc2ccccc2)c(C(=O)O)c(OCc2ccccc2)n1
InChIKey: BFMMKDSEEMJGLQ-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 381.46, ALogP 4.09, HBA 6, HBD 2, PSA 84.34, QED 0.45
Compound (SMILES): CSc1nc(NCc2ccccc2)c(C(=O)O)c(-c2cccs2)n1
InChIKey: RABULGLKUWBXPU-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.46, ALogP 4.24, HBA 6, HBD 2, PSA 75.11, QED 0.51
Compound (SMILES): CSc1nc(SCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIKey: JQFMWAZMMYZMOM-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 414.58, ALogP 5.48, HBA 6, HBD 1, PSA 63.08, QED 0.3
Compound (SMILES): CSc1nc(Cl)c(C(=O)NCc2ccccc2)c(NCc2ccccc2)n1
InChIKey: LSKRIICJSMZULU-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.92, ALogP 4.39, HBA 5, HBD 2, PSA 66.91, QED 0.35
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccncc1
InChIKey: QWQYVXLSHHELCG-XKZIYDEJSA-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 466.95, ALogP 5.56, HBA 6, HBD 0, PSA 68.73, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)C(O)c1ccccc1-2
InChIKey: GYBADYHXHHPWEX-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 421.45, ALogP 5.37, HBA 3, HBD 3, PSA 86.63, QED 0.41
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)c3ccccc3-c3ccccc3C(=O)O)ccc1-2
InChIKey: IXGNXFARHZNYEB-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 644.68, ALogP 8.49, HBA 4, HBD 4, PSA 132.8, QED 0.13
Compound (SMILES): O=C(O)c1c(NCc2ccccc2)ncnc1SCc1ccccc1
InChIKey: UOQZGCFZUHJMFP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.43, ALogP 4.08, HBA 5, HBD 2, PSA 75.11, QED 0.49
Compound (SMILES): CSc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIKey: RDAVAKUIHXROOP-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 397.52, ALogP 4.8, HBA 6, HBD 2, PSA 75.11, QED 0.32
Compound (SMILES): Oc1cccc(-c2ccc(Cc3ccncc3)cc2)c1
InChIKey: GFIBJCSJSOCGMM-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 261.32, ALogP 4.05, HBA 2, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): CCC(c1ccncc1)c1ccc(-c2cccc(O)c2)cc1
InChIKey: CANWOPWELBFZMH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 289.38, ALogP 5, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): CC(C)C(c1ccncc1)c1ccc(-c2cccc(O)c2)cc1
InChIKey: YNPHCSJZYQIGGU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 303.41, ALogP 5.24, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): OC1CCc2cccc(Nc3nc(-c4ccccc4)co3)c2C1
InChIKey: RBWFGIICTLJYDD-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 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 306.36, ALogP 3.93, HBA 4, HBD 2, PSA 58.29, QED 0.77
Compound (SMILES): Cc1nc(Nc2cccc3c2CC(O)CC3)oc1-c1ccc(C(F)(F)F)cc1
InChIKey: CHLCWXNTFXVPAL-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 388.39, ALogP 5.26, HBA 4, HBD 2, PSA 58.29, QED 0.64
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)c(C)c2)CC1c1ccc(Cl)cc1
InChIKey: PBNPPJKFHDZIRY-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 = 19730 nM (pChEMBL 4.710000038146973)
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)CC1c1ccc(Br)cc1
InChIKey: SKPDUMIEGIXXAE-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 = 20610 nM (pChEMBL 4.690000057220459)
Descriptors: MW 371.28, ALogP 4.76, HBA 2, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): C=CCN(CC=C)c1ccc2c(c1)CC(CCN(C)C)(c1ccc(Cl)cc1)OC2=O.Cl
InChIKey: NBYPUTKIYOPVHE-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 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 424.97, ALogP 5.08, HBA 4, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): Cc1cccc(-c2cnc(Nc3cccc4c3CC(O)CC4)o2)c1
InChIKey: GFOXWUPKKSPYDG-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 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 320.39, ALogP 4.24, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): CN(C)CCC1(c2cccc(-c3ccccc3)c2)Cc2ccccc2C(=O)O1.Cl
InChIKey: KLZPVWJPSDOIJK-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.48, ALogP 4.91, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CCCN(C(=O)C(C)c1cccc(C(=O)c2ccccc2)c1)c1ccc2cc[nH]c2c1
InChIKey: VTUGOOXWWOIQNC-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 410.52, ALogP 5.95, HBA 2, HBD 1, PSA 53.17, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1
InChIKey: NNAMXKXTCQOZGS-WQRHYEAKSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 374.4, ALogP 4.16, HBA 3, HBD 4, PSA 95.25, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CC(=O)O)c2C)cc1
InChIKey: FUNGTOAZDDISQB-JAIQZWGSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.49, ALogP 4.4, HBA 4, HBD 5, PSA 132.55, QED 0.35
Compound (SMILES): O=c1c(CNC(CO)CC2CCCCC2)coc2cccc(OCC3CCCCC3)c12
InChIKey: ZHMNEHUEHZCUSB-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of interleukin-5 in mouse Y16 cells
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 427.59, ALogP 5.17, HBA 5, HBD 2, PSA 71.7, QED 0.58
Compound (SMILES): O=c1c(CNCc2ccccc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: HWHNMXYQGYHPHV-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 377.48, ALogP 5.04, HBA 4, HBD 1, PSA 51.47, QED 0.63
Compound (SMILES): COc1ccc(CNCc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: LTWWRTSVLYUXQT-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of interleukin-5 in mouse Y16 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.51, ALogP 5.05, HBA 5, HBD 1, PSA 60.7, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nc(N3CCN(CCO)CC3)nc3[nH]cnc23)c1
InChIKey: DLHWWPAGKBRJNY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 384.4, ALogP 1.12, HBA 9, HBD 3, PSA 136.34, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N3CCN(CCO)CC3)nc3[nH]cnc23)cc1
InChIKey: XRCRFZBWQPZSBM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 418.48, ALogP -0.14, HBA 9, HBD 4, PSA 153.36, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nc(N3CCN(CCO)CC3)nc3[nH]cnc23)c1
InChIKey: XQFUHHPNZXUCBV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 418.48, ALogP -0.14, HBA 9, HBD 4, PSA 153.36, QED 0.43
Compound (SMILES): NC(=O)c1ccc(Nc2nc(N3CCN(CCO)CC3)nc3[nH]cnc23)cc1
InChIKey: CQJFAXQOWSLJJU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 382.43, ALogP 0.31, HBA 8, HBD 4, PSA 136.29, QED 0.48
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)ccc21
InChIKey: DGWRCFRFNQNCMG-BOPFTXTBSA-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.44, ALogP 3.11, HBA 6, HBD 0, PSA 64.31, QED 0.66
Compound (SMILES): O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1cccc(Cl)c1
InChIKey: VWYPSRODMDKJLM-UHFFFAOYSA-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 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 479.97, ALogP 5.48, HBA 6, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
InChIKey: DPUOLQHDNGRHBS-KTKRTIGZSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 338.58, ALogP 7.67, HBA 1, HBD 1, PSA 37.3, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC(=O)O
InChIKey: VKOBVWXKNCXXDE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.54, ALogP 7.11, HBA 1, HBD 1, PSA 37.3, QED 0.27
Compound (SMILES): O=S(=O)([O-])Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.[K+]
InChIKey: DBEZAQWZIMHBRG-TYYBGVCCSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as PGE2 production after 10 mins by ELISA
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 308.31, ALogP 2.45, HBA 5, HBD 3, PSA 104.06, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JFIZDHNOWAMQCK-USYCUCTRSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1806.1
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)-c1ccccc1C2
InChIKey: LNIBWMGLLPEMHJ-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 405.45, ALogP 5.88, HBA 2, HBD 2, PSA 66.4, QED 0.39
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1cccc2c1-c1ccccc1C2
InChIKey: ICHPEZJOLYKKSM-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.45, ALogP 5.88, HBA 2, HBD 2, PSA 66.4, QED 0.39
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)Cc1cc(F)ccc1-2
InChIKey: IKHLOSVJEXMGIO-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 423.44, ALogP 6.01, HBA 2, HBD 2, PSA 66.4, QED 0.37
Compound (SMILES): COC[C@@]12CNC[C@H](F)[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: RNWPCCAJXHTPIS-BFHYXJOUSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 304.19, ALogP 3.21, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): COC[C@@]12CNC[C@@H](F)[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: RNWPCCAJXHTPIS-MGPQQGTHSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 304.19, ALogP 3.21, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCN4CCOCC4)c3c2-c2ccccc2)cc1
InChIKey: HCVIUTOAKUKQLC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.48, ALogP 4.3, HBA 6, HBD 1, PSA 63.42, QED 0.52
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCc4c[nH]cn4)c3c2-c2ccccc2)cc1
InChIKey: ZESPBXOCDIADDX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 381.44, ALogP 4.93, HBA 5, HBD 2, PSA 79.63, QED 0.44
Compound (SMILES): CCOC(=O)CCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: DYFZERNFYWXNIZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.44, ALogP 4.92, HBA 6, HBD 1, PSA 77.25, QED 0.45
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged EGFR expressed in Escherichia coli
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): O=c1[nH]cc(-c2ccccc2)c2ccccc12
InChIKey: NDQPDHVEGVZCSY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 221.26, ALogP 3.2, HBA 1, HBD 1, PSA 32.86, QED 0.67
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C/c2cccc3ccccc23)SC1=S
InChIKey: APTKIIOGHPGTKT-GDNBJRDFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase assessed as inhibition of interaction with recombinant flag-tagged LEDGF/p75 incubated for 30 mins prior to substrate addition measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 18750 nM (pChEMBL 4.730000019073486)
Descriptors: MW 371.48, ALogP 4.15, HBA 4, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3ccccc3Cl)C2)cc1C
InChIKey: RVZPCKKTXIBTBZ-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 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 343.88, ALogP 4.35, HBA 2, HBD 1, PSA 41.62, QED 0.82
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3ccccc3F)C2)cc1C
InChIKey: FFHSFKHBUUUYTG-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 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 327.43, ALogP 3.84, HBA 2, HBD 1, PSA 41.62, QED 0.85
Compound (SMILES): Cc1ccc(-c2cnc(Nc3cccc4c3CC(O)CC4)o2)cc1
InChIKey: DODZUEVJDJBDJW-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 320.39, ALogP 4.24, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(-c2cnc(Nc3cccc4c3CC(O)CC4)o2)cc1
InChIKey: XPYZHUCGSARLAB-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 362.47, ALogP 5.23, HBA 4, HBD 2, PSA 58.29, QED 0.67
Compound (SMILES): OC1CCc2cccc(Nc3ncc(-c4ccc(Cl)cc4)o3)c2C1
InChIKey: TYICIIYZUHYVCH-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 340.81, ALogP 4.59, HBA 4, HBD 2, PSA 58.29, QED 0.73
Compound (SMILES): CCN1C(=N)N(C)/C(=C/c2c[nH]c3cc(F)ccc23)C1=O
InChIKey: CFIKNQMQZHORRL-DZYRLPQXSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5HT2C receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 286.31, ALogP 2.38, HBA 2, HBD 2, PSA 63.19, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1OC
InChIKey: CPQMLGLUULWKDX-YVLHZVERSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 404.43, ALogP 4.17, HBA 4, HBD 4, PSA 104.48, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1
InChIKey: RAOCKIXJWYDYCO-WQRHYEAKSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 358.4, ALogP 4.46, HBA 2, HBD 4, PSA 86.02, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: QNSYKQNSCIEOLI-YVLHZVERSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.82, ALogP 4.8, HBA 2, HBD 4, PSA 86.02, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: XMUWGNAFKPBEAU-HAHDFKILSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 436.47, ALogP 5.94, HBA 3, HBD 4, PSA 95.25, QED 0.29
Compound (SMILES): O=c1c(CNCc2ccc(O)cc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: IFSABQIGMDHQEE-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of interleukin-5 in mouse Y16 cells
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 393.48, ALogP 4.75, HBA 5, HBD 2, PSA 71.7, QED 0.61
Compound (SMILES): O=c1c(CNc2ccccc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: AWWNUCCEVHIHDG-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 363.46, ALogP 5.36, HBA 4, HBD 1, PSA 51.47, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)cc1
InChIKey: CMWKVPYIDPPPIC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition cMet
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 0.58, HBA 8, HBD 3, PSA 139.12, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)c1
InChIKey: CAMPNAFWLZLJLM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 375.41, ALogP 0.58, HBA 8, HBD 3, PSA 139.12, QED 0.6
Compound (SMILES): NC(=O)c1ccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)cc1
InChIKey: MVHSHEWJPASWKI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.36, ALogP 1.03, HBA 7, HBD 3, PSA 122.05, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(N3CCN(CCO)CC3)nc3[nH]cnc23)cc1
InChIKey: OCIFFPIRVJHUKC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.46, ALogP 1.17, HBA 8, HBD 4, PSA 122.3, QED 0.49
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(S)c1ccccc1
InChIKey: NOPVXMUUBWYONO-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: P26918
Assay: Inhibition of Aeromonas hydrophila cphA
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 288.35, ALogP 4.66, HBA 4, HBD 1, PSA 35.53, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: WZZZEVMVZFWLNO-QYEYXIDWSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1820.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CYLQZMDPLMYAJE-WUXWQJPASA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1659.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: KHIZCRHIQGTPIA-RUFGCVQFSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1223.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: STNHATURVJMHAB-XMVMVGLXSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1241.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: TVXHCOMFWVYWQO-HFMFDGBZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1199.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: UQHASKFHSBOLPX-YWIMOIQDSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1209.48
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: RDXZVPVNAZQYGP-ZONLJJFTSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 665.8, ALogP -2.21, HBA 9, HBD 11, PSA 299.4, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: QHALPINEXOMWBI-PPSMKJHDSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 679.82, ALogP -1.82, HBA 9, HBD 11, PSA 299.4, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: WZQMCOVYFVZDKT-KGRAHGMMSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 667.81, ALogP 0.38, HBA 7, HBD 8, PSA 239.83, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O
InChIKey: PEWLXIQXAFIWGK-NTXGWLSESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 852.14, ALogP 1.3, HBA 9, HBD 10, PSA 293.74, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: ILRXQEJJULBHDR-LSXSSXCESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 730.91, ALogP -0.97, HBA 9, HBD 10, PSA 287.95, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SPSBJUMKERTDIE-OVELHQAISA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 715.9, ALogP -0.05, HBA 8, HBD 9, PSA 261.93, QED 0.05
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SFDXDWPZZHPATA-LSXSSXCESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 715.9, ALogP 0.09, HBA 8, HBD 9, PSA 261.93, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: HQAUWHJHJSFZOL-LSXSSXCESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 715.9, ALogP -0.05, HBA 8, HBD 9, PSA 261.93, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YFUQLJWFLCPBHN-RKIKPYJTSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 755.96, ALogP 0.87, HBA 8, HBD 9, PSA 261.93, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: JJZBPNOCGWGMOK-YNAZAZDCSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 730.87, ALogP -1.83, HBA 9, HBD 10, PSA 305.02, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: RKDIFXZLHWFXBW-RKIKPYJTSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 749.91, ALogP 0.14, HBA 8, HBD 9, PSA 261.93, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: KAFTUSAAYTVFIY-YBEDAUBBSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 763.94, ALogP 0.53, HBA 8, HBD 9, PSA 261.93, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: KSYZWFMILBZVJF-KSEFBTEXSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 788.95, ALogP 0.62, HBA 8, HBD 10, PSA 277.72, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: KXRIOYLSJCAEGF-LEOAUMQFSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 799.97, ALogP 1.3, HBA 8, HBD 9, PSA 261.93, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YKIWGOUIIBIERG-XCPBJYSRSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 734.9, ALogP -2.1, HBA 10, HBD 12, PSA 316.97, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: LCNIJAPGZDYDRQ-LSXSSXCESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 730.91, ALogP -0.83, HBA 9, HBD 10, PSA 287.95, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: FSFGOLDNPJYQOR-VCAFKBFISA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 846.05, ALogP 0.73, HBA 9, HBD 11, PSA 303.74, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YJRVFUZFCSZISW-ZITZCTBHSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 831.98, ALogP -0.02, HBA 9, HBD 13, PSA 322.53, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: QWPMWZOBAWZQNF-BEOMHFIQSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 733.91, ALogP -0.79, HBA 9, HBD 11, PSA 290.95, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: JSONDEQRTFZNKO-JAUZQIILSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 761.92, ALogP -1, HBA 9, HBD 11, PSA 294.03, QED 0.04
Compound (SMILES): COC[C@@]12CNC[C@H](OC)[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: XPEGTFDNPKUQMC-RRFJBIMHSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.23, ALogP 2.89, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): COC[C@@]12CNC[C@@H](OC)[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: XPEGTFDNPKUQMC-RBSFLKMASA-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 316.23, ALogP 2.89, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): C=CCC(OC)[C@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: AOUKQWFJPNRGAH-FGJGXXMFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 10 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.27, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): COC[C@@]12CN(C)CC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: LNWGBLPMTUFHJM-HUUCEWRRSA-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 300.23, ALogP 3.6, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): O=C(O)c1ccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)cc1
InChIKey: RULHMXBFJFDUQW-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 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 463.49, ALogP 5.34, HBA 5, HBD 1, PSA 83.91, QED 0.48
Compound (SMILES): Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1
InChIKey: BHSCMKZMALDDCF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 406.49, ALogP 5.79, HBA 5, HBD 2, PSA 76.97, QED 0.35
Compound (SMILES): C[C@@H](CO)Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: MUKXYIDGJCNPIW-AWEZNQCLSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.4, ALogP 4.35, HBA 5, HBD 2, PSA 71.18, QED 0.56
Compound (SMILES): O=C(O)/C=C/c1ccc2c(c1)OCO2
InChIKey: QFQYZMGOKIROEC-DUXPYHPUSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 192.17, ALogP 1.51, HBA 3, HBD 1, PSA 55.76, QED 0.72
Compound (SMILES): Cc1c[nH]c2ncnc(N3CC[C@@H](NC(=O)Nc4ccccc4)C3)c12
InChIKey: HJTMFSJSSPZLPN-CQSZACIVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 336.4, ALogP 2.67, HBA 4, HBD 3, PSA 85.94, QED 0.69
Compound (SMILES): CCN[C@@H]1CCN(c2ncnc3[nH]cc(C)c23)C1
InChIKey: IAXCHEZVLGNNCH-SNVBAGLBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 245.33, ALogP 1.45, HBA 4, HBD 2, PSA 56.84, QED 0.86
Compound (SMILES): Cc1c[nH]c2ncnc(N3CC[C@@H](NCc4ccccc4)C3)c12
InChIKey: PEYCOFVFFPIRDS-OAHLLOKOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 307.4, ALogP 2.63, HBA 4, HBD 2, PSA 56.84, QED 0.78
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(N)(CNC=O)C3)c12
InChIKey: HJKJOITUNKJRKI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 274.33, ALogP -0.08, HBA 5, HBD 3, PSA 99.93, QED 0.68
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3ccc([N+](=O)[O-])cc3)C2)cc1C
InChIKey: SQRBULDMAYBTJT-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 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 354.44, ALogP 3.61, HBA 4, HBD 1, PSA 84.76, QED 0.52
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3ccc(F)cc3)C2)cc1C
InChIKey: MMRNBNZGCDCCFK-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 327.43, ALogP 3.84, HBA 2, HBD 1, PSA 41.62, QED 0.85
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3ccc(Cl)cc3)C2)cc1C
InChIKey: YHZHJQIHWHUKCP-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 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 343.88, ALogP 4.35, HBA 2, HBD 1, PSA 41.62, QED 0.82
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3ccc(Br)cc3)C2)cc1C
InChIKey: NGVQHAXJXAYXSR-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 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 388.33, ALogP 4.46, HBA 2, HBD 1, PSA 41.62, QED 0.77