lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc(N2CCOCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: OSQNFWWDIQJEHF-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 531.4, ALogP 3.02, HBA 7, HBD 2, PSA 113.76, QED 0.48
Compound (SMILES): CNc1ccc2ncnc(Nc3cccc(C)c3)c2c1
InChIKey: IWBVCRRXSCJLQC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 cell line after 24 hrs
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 264.33, ALogP 3.72, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: VYMOCAXTOCAJLW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.29, ALogP 6.1, HBA 3, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): C/C=C1\C2C=C(C)C[C@]1(C(=O)OC)CC(NCCCCCCCNc1c3c(nc4ccccc14)CCCC3)C2
InChIKey: GXLCMIZDIFTAHJ-DWLTWLKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 529.77, ALogP 7.3, HBA 5, HBD 2, PSA 63.25, QED 0.18
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N([C@H](C)c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)C(=O)N2CCCCC(=O)O
InChIKey: WRGLVOHNHGTKTI-GDJIYFAZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against wild type p53 expressing MCF7 cells by BrdU proliferation assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 549.45, ALogP 6.52, HBA 3, HBD 1, PSA 77.92, QED 0.26
Compound (SMILES): CNc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: SFZSLQNVKFDVLY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 cell line after 24 hrs
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 284.75, ALogP 4.07, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(C1(CNC(C)=O)CCC1)cn2C
InChIKey: HCYZUOYUELCLHP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 286.38, ALogP 2.74, HBA 3, HBD 1, PSA 43.26, QED 0.94
Compound (SMILES): CCC(=O)NCC1(c2cn(C)c3ccc(OC)cc23)CCC1
InChIKey: PPWBAOUWUWDHTN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 300.4, ALogP 3.13, HBA 3, HBD 1, PSA 43.26, QED 0.92
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](CCNC(=O)NO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: GJGANCMMPWJOQC-UFLOVSMNSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1643.27
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](CNC(=O)NO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: QJTXGVWJYSNZTE-PTPJWVMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1629.24
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1F)c1ccc([N+](=O)[O-])cc1
InChIKey: BRAZLURTFMCAHU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.39, ALogP 4.84, HBA 5, HBD 1, PSA 90.06, QED 0.38
Compound (SMILES): CCOCCOCCNC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(N)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: RTPDWFYCUSPDLA-CEUPRWEVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 1651.38
Compound (SMILES): CONC(=O)NCCOCCOCCOCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(N)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: UZNPTQUBATXHSV-POQOSWQFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 1768.48
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(C(=O)O)ccc2Br)N1
InChIKey: IWRYDSYPPLHXNG-IPYPFGDCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by tight-binding assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 422.28, ALogP 2.16, HBA 5, HBD 2, PSA 102.66, QED 0.75
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2ccc(O)cc12
InChIKey: XHLOLFKZCUCROE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12
InChIKey: UWQJWDYDYIJWKY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CCCC(=O)NCC1(c2cn(C)c3ccc(OC)cc23)CCC1
InChIKey: SGBFLKCLNZGGJB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 314.43, ALogP 3.52, HBA 3, HBD 1, PSA 43.26, QED 0.89
Compound (SMILES): COc1ccc2c(c1)c(C1(CNC(=O)C3CC3)CCC1)cn2C
InChIKey: DBTQQBQFBJGHOB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 312.41, ALogP 3.13, HBA 3, HBD 1, PSA 43.26, QED 0.92
Compound (SMILES): Cn1cc(C2(CNC(=O)C3CCC3)CCC2)c2cc(O)ccc21
InChIKey: MOCSHUIFTQFLSB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 2344 nM (pChEMBL 5.630000114440918)
Descriptors: MW 312.41, ALogP 3.22, HBA 3, HBD 2, PSA 54.26, QED 0.91
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1
InChIKey: LCJYQTQQCCWZMO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.84, ALogP 5.35, HBA 5, HBD 1, PSA 90.06, QED 0.35
Compound (SMILES): CC(C)(S)[C@H](N)C(=O)O
InChIKey: VVNCNSJFMMFHPL-GSVOUGTGSA-N
Target: Succinyl-diaminopimelate desuccinylase (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P44514
Assay: Inhibition of Haemophilus influenzae recombinant DapE by competitive binding assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 149.22, ALogP 0.11, HBA 3, HBD 3, PSA 63.32, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CN[C@H](C(=O)N2CCCC2)C1
InChIKey: YNOMVALJSRCJTF-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 301.39, ALogP 0.9, HBA 3, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CCCCCCCCCCCCC1=C[C@H](C(=O)O)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCC)[C@H]2[C@H]1C(=O)OC
InChIKey: ACGRLNDOQLQNOM-ZWDYZTTJSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 630.91, ALogP 9.32, HBA 6, HBD 1, PSA 106.97, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)O)[C@H]2C(=O)C(C(=O)OC(C)C)=C(CCCCCCCCCCCCCCCC)[C@H]2[C@H]1C(=O)OC(C)C
InChIKey: QSBBZDQZFKHXAW-RCFLWTTFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 799.23, ALogP 14, HBA 6, HBD 1, PSA 106.97, QED 0.03
Compound (SMILES): COc1ccc2[nH]c(Cc3cc4ccccc4[nH]3)cc2c1
InChIKey: OBQMSVPFIAYPQJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.34, ALogP 4.25, HBA 1, HBD 2, PSA 40.81, QED 0.58
Compound (SMILES): Clc1cc(N2CCCNCC2)cnc1Br
InChIKey: WPYTXBRSQCLTAR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 290.59, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): Clc1ncc(N2CCCNCC2)cc1Br
InChIKey: CKEZLGKKMUHEMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 290.59, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): FC(F)(F)c1ccnc(N2CCC3CNCC32)n1
InChIKey: LGUHTSNWHUTCTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Induction of 5HT2B receptor mediated increase in intracellular calcium concentration in CHO cells
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 258.25, ALogP 1.29, HBA 4, HBD 1, PSA 41.05, QED 0.82
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: IDYXWNLWEWPKFX-PPJGDPJPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 905.06, ALogP 4.2, HBA 13, HBD 5, PSA 218.11, QED 0.04
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ZGNLQBIHPRRCNP-QKDODKLFSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P23724
Assay: Inhibition of post acid activity of yeast 20S proteasome
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 605.77, ALogP 4.31, HBA 6, HBD 6, PSA 182.13, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)O)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@H]2[C@H]1C(=O)OC
InChIKey: PWDHXWGBBXDGQO-SXXQQZPASA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 743.12, ALogP 12.44, HBA 6, HBD 1, PSA 106.97, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)OC)[C@H]2C(=O)[C@]3(C(=O)OC)C[C@]3(CCCCCCCCCCCCCCCC)[C@H]2[C@H]1C(=O)OC
InChIKey: DPPVGIILKURADF-GTCLKWQDSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 771.18, ALogP 12.61, HBA 7, HBD 0, PSA 95.97, QED 0.02
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3nncn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: WABOLIQNNHECNI-QEXYDYNRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CC(C)C)C(=O)OCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: PUNDCXSIFPDSLX-OALUTQOASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.52, ALogP 4.2, HBA 8, HBD 1, PSA 124.53, QED 0.24
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc12
InChIKey: VZWXFOJEQFSLIF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 460.34, ALogP 4.23, HBA 6, HBD 1, PSA 91.19, QED 0.36
Compound (SMILES): Nc1cc(C(F)(F)F)cc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc12
InChIKey: UHGZUQJPUZPSOZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 430.36, ALogP 3.9, HBA 5, HBD 2, PSA 74.07, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IUIUFAZMNXOIDA-KVBYWJEESA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P22141
Assay: Inhibition of trypsin like activity of yeast 20S proteasome
Measurement: Ki > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 694.96, ALogP 6.33, HBA 6, HBD 6, PSA 170.85, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCCCC(=O)NC(CN1C(=O)c2cc3ccc(N(C)C)cc3cc2C1=O)C(N)=O
InChIKey: DURKEIXAKJIEGD-JHIBKCPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor in brain P2 synaptosomes
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 919.05, ALogP 2.34, HBA 11, HBD 7, PSA 274.87, QED 0.05
Compound (SMILES): FC(F)(F)c1ccnc(N2CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c1
InChIKey: HPIOMDNDAPEQIC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 11930 nM (pChEMBL 4.920000076293945)
Descriptors: MW 415.34, ALogP 4.32, HBA 4, HBD 1, PSA 48.05, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)nc1
InChIKey: DVBQWQKKKHWKFL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 415.34, ALogP 4.32, HBA 4, HBD 1, PSA 48.05, QED 0.63
Compound (SMILES): C[C@@H](O[C@H]1CCN(C)C(=O)C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DAARLFWXUXISRO-GBLZOACLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from cloned hERG channel expressed in HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 477.42, ALogP 6.35, HBA 2, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(C(F)(F)F)ccc4Cl)c3)[nH]c2n(CCC)c1=O
InChIKey: QUPSOSYMAZFQHU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 494.91, ALogP 4.29, HBA 7, HBD 1, PSA 90.5, QED 0.41
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(C)cc4)c3)[nH]c2n(CCC)c1=O
InChIKey: FHTHVMUNIOLZFP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 406.49, ALogP 2.93, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): Fc1ccc(-n2nnnc2Cc2cccnc2)c(Cl)c1Cl
InChIKey: GOZARPWHWVECGP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.15, ALogP 3.09, HBA 5, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): COc1ccc2[nH]c(Cc3cc4cc(F)ccc4[nH]3)cc2c1
InChIKey: XWLZXIPGMIVWEE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.33, ALogP 4.39, HBA 1, HBD 2, PSA 40.81, QED 0.58
Compound (SMILES): Oc1cc(N2CCCNCC2)cnc1I
InChIKey: HMSUQCBFNZLLMB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 319.15, ALogP 1.19, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1cc(C)cc(C)c1
InChIKey: DQRYGXUTHQISAW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from TPbeta receptor (long isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 434.52, ALogP 4.13, HBA 6, HBD 3, PSA 130.44, QED 0.31
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: XVLXOTKOXYDPPC-QEXYDYNRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): FC(F)(F)c1cc(N2CCOCC2)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: RJVJFUYTSADTFL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 500.45, ALogP 4.16, HBA 6, HBD 1, PSA 60.52, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(N3CCN(c4cccc(C(F)(F)F)n4)CC3)nc2c1
InChIKey: MTIRIODKHRTQDY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 415.34, ALogP 4.32, HBA 4, HBD 1, PSA 48.05, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccc2CCc2ccc(cc2)CC3)CC1
InChIKey: ZKXPPFSIRYLWQE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from D1 receptor of porcine striatal membrane
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 497.68, ALogP 4.91, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): CNC(=O)c1cnc(N2CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c(Cl)c1
InChIKey: QGXMBSXNWDTFRF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 438.84, ALogP 3.32, HBA 5, HBD 2, PSA 77.15, QED 0.66
Compound (SMILES): CC(O)c1cnc(N2CCN(c3nc4c(-c5cc(F)c(F)c(F)c5)cc(C(F)(F)F)cc4[nH]3)[C@H](C)C2)c(C(F)(F)F)c1
InChIKey: DMLPNDZKMRCISV-PZORYLMUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 603.49, ALogP 6.85, HBA 5, HBD 2, PSA 68.28, QED 0.2
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccccc4OC)c3)[nH]c2n(CCC)c1=O
InChIKey: BXQRCUSBUDNKKE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 422.49, ALogP 2.63, HBA 8, HBD 1, PSA 99.73, QED 0.47
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cccc(OC)c4)c3)[nH]c2n(CCC)c1=O
InChIKey: RUBSVJWXHRWCSY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 422.49, ALogP 2.63, HBA 8, HBD 1, PSA 99.73, QED 0.47
Compound (SMILES): CCn1c(=O)c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2n(CC)c1=O
InChIKey: FBGQLIIOHSZUSW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 382.4, ALogP 1.98, HBA 7, HBD 1, PSA 90.5, QED 0.57
Compound (SMILES): CCn1c(=O)c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2n(CC)c1=O
InChIKey: PJJLCMDBCYNWAQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 432.41, ALogP 2.86, HBA 7, HBD 1, PSA 90.5, QED 0.53
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(I)ccc21
InChIKey: DKYBERVCUALHHG-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS CoV 3C-like protease
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 329.14, ALogP 2.62, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: WYHTUAPAMDIATI-INIZCTEOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 476.32, ALogP 3.19, HBA 6, HBD 2, PSA 110.52, QED 0.54
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(Br)c(C)c1
InChIKey: GQUHWGMQUSYEDD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from TPbeta receptor (long isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 499.39, ALogP 4.59, HBA 6, HBD 3, PSA 130.44, QED 0.26
Compound (SMILES): O=C(CC(=O)C(=O)O)CC(=O)c1ccccc1Cl
InChIKey: XKIINEUWADSLBK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase in pre-integration complex
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 268.65, ALogP 1.53, HBA 4, HBD 1, PSA 88.51, QED 0.48
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccn3ncnc3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: ZUZNZDKUXDXCHY-QEXYDYNRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): O=C(NCCCl)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: YGKHBSOOIDIVBR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 cell line after 24 hrs
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 376.25, ALogP 4.39, HBA 4, HBD 3, PSA 78.94, QED 0.58
Compound (SMILES): C[C@@H](O[C@H]1CCc2nccn2C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HNQIZPRWNRLKAA-IFZYUDKTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from cloned hERG channel expressed in HEK cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 486.43, ALogP 6.94, HBA 3, HBD 0, PSA 27.05, QED 0.37
Compound (SMILES): FC(F)(F)c1cc(C2CCC(C(F)(F)F)CC2)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1
InChIKey: NIIAQTBAGJKCOV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 565.48, ALogP 7.16, HBA 4, HBD 1, PSA 48.05, QED 0.34
Compound (SMILES): CCOc1nc(NC(=O)Cc2ccccc2C)cc(N)c1C#N
InChIKey: KEISYNODBQSSPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 310.36, ALogP 2.42, HBA 5, HBD 2, PSA 101.03, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1
InChIKey: JYILLRHXRVTRSH-GFCCVEGCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.24, ALogP 4.26, HBA 3, HBD 2, PSA 57.26, QED 0.77
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(C(F)(F)F)cc4)c3)[nH]c2n(CCC)c1=O
InChIKey: HKRQXRVFKQBLQK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 460.46, ALogP 3.64, HBA 7, HBD 1, PSA 90.5, QED 0.46
Compound (SMILES): CCCCn1c(=O)c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2n(CCCC)c1=O
InChIKey: KTFZMFONLBKWAM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 420.52, ALogP 3.4, HBA 7, HBD 1, PSA 90.5, QED 0.45
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCN2
InChIKey: AHZHHMWUUGETMN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 465.51, ALogP 2.8, HBA 9, HBD 3, PSA 119.76, QED 0.44
Compound (SMILES): CN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)nn3C)ccc21
InChIKey: QXAYHAXWXRCLTG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 479.54, ALogP 2.83, HBA 9, HBD 2, PSA 110.97, QED 0.48
Compound (SMILES): O=C1C(=O)N(Cc2ccc3ccccc3c2)c2ccc(I)cc21
InChIKey: DTZJIZCNNNVZIT-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS CoV 3C-like protease
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 413.21, ALogP 4.17, HBA 2, HBD 0, PSA 37.38, QED 0.47
Compound (SMILES): COc1cnnc(O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: LJSGBTCYWBYFTK-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 462.29, ALogP 3.59, HBA 6, HBD 3, PSA 121.64, QED 0.49
Compound (SMILES): CC1(C)[C@@H](N)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: PDFJNRYEGQKVDI-YKLVYJNSSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human recombinant 17betaHSD1 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.71, ALogP 6.38, HBA 3, HBD 2, PSA 80.39, QED 0.47
Compound (SMILES): Cc1ccccc1Cn1nnnc1-c1cccc(Cl)c1Cl
InChIKey: AIXKYVDETAVYTG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 319.2, ALogP 4, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N
InChIKey: GKODDLYLEKSDJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 435.28, ALogP 2.9, HBA 7, HBD 2, PSA 119.49, QED 0.69
Compound (SMILES): O=C(NCCCl)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: MBAKBFMFUHKHAN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 cell line after 24 hrs
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 420.7, ALogP 4.5, HBA 4, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): Cc1cccc(Nc2ncnc3ccc(NC(=O)N(C)CCCl)cc23)c1
InChIKey: YJPDSCHNEKNQAA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 cell line after 24 hrs
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 369.86, ALogP 4.38, HBA 4, HBD 2, PSA 70.15, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cn1
InChIKey: JSUBNRPLTMRUTD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 522.45, ALogP 5.39, HBA 6, HBD 1, PSA 70.17, QED 0.36
Compound (SMILES): CCOc1nc(NC(=O)Cc2cccc(C)c2)cc(N)c1C#N
InChIKey: FPDLLNHKOIBFNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 310.36, ALogP 2.42, HBA 5, HBD 2, PSA 101.03, QED 0.88
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(C)ccc2C)cc(N)c1C#N
InChIKey: KVRDVBWKZWPKFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 2.73, HBA 5, HBD 2, PSA 101.03, QED 0.88
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1c(C)cccc1C
InChIKey: GCTPICZXMFRDTI-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from TPbeta receptor (long isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 434.52, ALogP 4.13, HBA 6, HBD 3, PSA 130.44, QED 0.31
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccccc2Cl)N1
InChIKey: DTSZQBAFUITGDQ-IPYPFGDCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7 by tight-binding assay
Measurement: Ki = 1545 nM (pChEMBL 5.809999942779541)
Descriptors: MW 333.82, ALogP 2.35, HBA 4, HBD 1, PSA 65.36, QED 0.92
Compound (SMILES): Clc1cccc(-c2nnnn2Cc2cccnc2)c1Cl
InChIKey: MMPAULQSJLVKHP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 306.16, ALogP 3.09, HBA 5, HBD 0, PSA 56.49, QED 0.75
Compound (SMILES): Clc1cccc(-c2nnnn2Cc2ccncc2)c1Cl
InChIKey: KYESEAQRWRXGCA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 306.16, ALogP 3.09, HBA 5, HBD 0, PSA 56.49, QED 0.75
Compound (SMILES): CCCN(CCO)CC(=O)Nc1cc(N)c(C#N)c(OCC)n1
InChIKey: YONROWXRHUCUPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 321.38, ALogP 0.58, HBA 7, HBD 3, PSA 124.5, QED 0.61
Compound (SMILES): CCOc1nc(NC(=O)CN2CCCCC2)cc(N)c1C#N
InChIKey: CWUXAOWJNDMVEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 303.37, ALogP 1.36, HBA 6, HBD 2, PSA 104.27, QED 0.85
Compound (SMILES): CN(CCCl)C(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: ZCKFRMIUXBQEAX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 cell line after 24 hrs
Measurement: IC50 = 23030 nM (pChEMBL 4.639999866485596)
Descriptors: MW 390.27, ALogP 4.73, HBA 4, HBD 2, PSA 70.15, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(Cc2cnn(-c3ccccc3)c2)CC1
InChIKey: VFDZFYCKUWKAKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(short) receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 348.45, ALogP 3.2, HBA 5, HBD 0, PSA 33.53, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccc2)cc1CN1CCN(c2ccccc2)CC1
InChIKey: KMPUUVTZQFSTEA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(short) receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 332.45, ALogP 3.5, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1
InChIKey: OCHYFFNCZZBMRX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ29,548 from TPalpha receptor (short isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 421.48, ALogP 3.87, HBA 6, HBD 2, PSA 127.64, QED 0.36
Compound (SMILES): CCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1
InChIKey: QZJDWMYQUUOVPQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from TPbeta receptor (long isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 435.5, ALogP 4.26, HBA 6, HBD 2, PSA 127.64, QED 0.33
Compound (SMILES): Fc1cc(CNc2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc(F)c1F
InChIKey: RBGVGWQVZFVNHY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 574.45, ALogP 6.35, HBA 5, HBD 2, PSA 60.08, QED 0.22
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CC[C@@H](F)C2)C1)N1Cc2ccccc2C1
InChIKey: HLOXULRREFVHRH-XHSDSOJGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.39, ALogP 1.08, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): CCCCC(=O)Nc1cc(N)c(C#N)c(OCC)n1
InChIKey: OHRMONDIKHEVCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 262.31, ALogP 2.06, HBA 5, HBD 2, PSA 101.03, QED 0.82
Compound (SMILES): CCOc1nc(NC(C)=O)cc(N)c1C#N
InChIKey: DXAJWOOLPAIVJG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 220.23, ALogP 0.89, HBA 5, HBD 2, PSA 101.03, QED 0.79
Compound (SMILES): CCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2
InChIKey: QTPHSDHUHXUYFE-KIYNQFGBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity against Equine Butyrylcholinesterase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 298.82, ALogP 4.86, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CCO)n1)c1ccc2c(c1)OCO2
InChIKey: QFUAOXPDMSSGEO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 494.55, ALogP 2.78, HBA 9, HBD 3, PSA 127.96, QED 0.37
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)cc2C)ccc2c(C(F)(F)F)noc12
InChIKey: GZAPSISRDWGGFB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 464.48, ALogP 5.64, HBA 5, HBD 1, PSA 75.8, QED 0.39
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(CCCc4ccccc4)c3)[nH]c2n(CCC)c1=O
InChIKey: VPXWPRCQVKGDRF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 420.52, ALogP 3.2, HBA 7, HBD 1, PSA 90.5, QED 0.45
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: OIBMWERKGHNEKJ-FKLPMGAJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 406.49, ALogP 1.52, HBA 6, HBD 1, PSA 96.83, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)/C=C1\[C@H](O)[C@@H](C(=O)OC)[C@H](CC)N1CCc1ccccc1
InChIKey: GRPSBKQCPJSNPG-HOBUXHOXSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 555.84, ALogP 8.19, HBA 5, HBD 1, PSA 66.84, QED 0.09
Compound (SMILES): CC(=O)Nc1cc(N)c(C#N)c(-c2ccccc2)n1
InChIKey: GTMGQYXCPKUZAD-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 252.28, ALogP 2.16, HBA 4, HBD 2, PSA 91.8, QED 0.86
Compound (SMILES): CCCc1nc(NC(C)=O)cc(N)c1C#N
InChIKey: JGAJOPCPXYPOJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.26, ALogP 1.45, HBA 4, HBD 2, PSA 91.8, QED 0.8
Compound (SMILES): COc1ccc(OC)c(CC(=O)Nc2cc(N)c(C#N)cn2)c1
InChIKey: HTVFHVSRDJSURC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 312.33, ALogP 1.73, HBA 6, HBD 2, PSA 110.26, QED 0.87
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(-c4ccccc4)c3)[nH]c2n(CCC)c1=O
InChIKey: XHAWSVGLZHETMF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 378.44, ALogP 2.56, HBA 7, HBD 1, PSA 90.5, QED 0.56
Compound (SMILES): c1ccc(-n2cc(CN3CCN(c4ncccn4)CC3)cn2)cc1
InChIKey: NHYBCEUNQSZDRF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(short) receptor expressed in CHO cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.4, ALogP 1.98, HBA 6, HBD 0, PSA 50.08, QED 0.74
Compound (SMILES): Cc1c(CN2CCN(c3ccccc3)CC2)cnn1-c1ccccc1
InChIKey: VFZKZZYPGOBKJY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by binding assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 332.45, ALogP 3.5, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIKey: YYCDGEZXHXHLGW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IN-12 stimulation
Measurement: EC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 315.33, ALogP 0.78, HBA 7, HBD 2, PSA 108.05, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)CN(C(=O)[C@@H]1CN[C@H](C(=O)N3CCCC3)C1)C2
InChIKey: HCXINLXJMLYDLZ-RDJZCZTQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 327.43, ALogP 1.44, HBA 3, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): Fc1ccc(-c2ccc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc3c2)cc1F
InChIKey: GSXZFSGUPRBMAW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 459.42, ALogP 5.25, HBA 4, HBD 1, PSA 48.05, QED 0.43
Compound (SMILES): Fc1ccc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: YIVMAIFNLAOVEO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 365.33, ALogP 3.44, HBA 4, HBD 1, PSA 48.05, QED 0.71
Compound (SMILES): Nc1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc1
InChIKey: JNTGBUJJXLSOMJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 506.45, ALogP 5.57, HBA 5, HBD 2, PSA 74.07, QED 0.28
Compound (SMILES): FC(F)(F)c1c[nH]c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc-2c1
InChIKey: CTCLKKHXJLNTPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 416.33, ALogP 3.67, HBA 5, HBD 1, PSA 60.94, QED 0.65
Compound (SMILES): CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)O
InChIKey: JLIDBLDQVAYHNE-LXGGSRJLSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 264.32, ALogP 2.25, HBA 3, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): CCOc1nc(NC(=O)C(C)C)cc(N)c1C#N
InChIKey: ZVTJLFMPNKAXHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 248.29, ALogP 1.53, HBA 5, HBD 2, PSA 101.03, QED 0.84
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)c(C)c2)ccc2c(C(F)(F)F)noc12
InChIKey: AVSJVGZIDNEDSK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 464.48, ALogP 5.64, HBA 5, HBD 1, PSA 75.8, QED 0.39