lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)cc1
InChIKey: GZDHEWQMIYTVBI-VYDXJSESSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 313.4, ALogP 2.01, HBA 4, HBD 1, PSA 65.36, QED 0.92
Compound (SMILES): NC(=O)c1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: MQJNCVNIHOUHQT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 3.89, HBA 4, HBD 2, PSA 90.01, QED 0.55
Compound (SMILES): Cc1cccc(Nc2ncnc3ccc(NC(=O)NCCCl)cc23)c1
InChIKey: ZXLPAHMADMWUCE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 355.83, ALogP 4.04, HBA 4, HBD 3, PSA 78.94, QED 0.6
Compound (SMILES): CCCc1c(OCCCN2C(=O)Cc3cc(C(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: JBHHUSIDAMWIJB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 462.42, ALogP 4.86, HBA 5, HBD 1, PSA 92.87, QED 0.48
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(=O)NCCOCCOCC)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: CVCAFAIEMDULSV-DDUVZUEOSA-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 = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 1767.54
Compound (SMILES): CONC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)NOC)cc2)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](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: COYAMLZVRAKJQE-BDFCJXLCSA-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 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 1930.67
Compound (SMILES): CCCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)NOC)cc1)C(=O)N[C@H](Cc1ccc(NC(=O)NOC)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: OCCPJKIXZQNDKI-IOOQXIEXSA-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 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 1623.32
Compound (SMILES): CC(=O)O[C@H]1CC[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]2C1(C)C
InChIKey: FTQDJVZNPJRVPG-XWEVEMRCSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 40510 nM (pChEMBL 4.389999866485596)
Descriptors: MW 512.73, ALogP 6.98, HBA 4, HBD 1, PSA 80.67, QED 0.4
Compound (SMILES): N=C(NCCCNCCCNCCCNC(=N)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: DOJDPTJWDGGRDZ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TR
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 660.96, ALogP 6.01, HBA 4, HBD 8, PSA 119.88, QED 0.03
Compound (SMILES): N=C(NCCCNCCCNCCCNC(=N)NC(=N)NCCC(c1ccccc1)c1ccccc1)NC(=N)NCCC(c1ccccc1)c1ccccc1
InChIKey: POEXTYGXQORBDL-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TR
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 745.04, ALogP 5.06, HBA 6, HBD 12, PSA 191.64, QED 0.03
Compound (SMILES): N=C(NCCCNCCCNCCCNC(=N)NC(=N)NCC(c1ccccc1)c1ccccc1)NC(=N)NCC(c1ccccc1)c1ccccc1
InChIKey: CYSDYFCAHQPOLS-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TR
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 716.98, ALogP 4.28, HBA 6, HBD 12, PSA 191.64, QED 0.04
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCCCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: FFQBAPRTDPSSEL-HVHHDALESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of PMDM6-F from human recombinant MDM2
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 575.56, ALogP 5.48, HBA 4, HBD 3, PSA 73.47, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@H](C)O
InChIKey: JGQYEMDYGMNCJX-RDLTZJDDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of PMDM6-F from human recombinant MDM2
Measurement: Ki = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 2016.29
Compound (SMILES): CCCCCCCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)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(=O)NOC)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: CYCBCOVMSJIGBZ-JZMKHTGVSA-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 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1746.48
Compound (SMILES): CCOCCOCCNC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)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(=O)NOC)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: RFHXQLSFVJDYMA-FUIBGKRTSA-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 = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 1779.46
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: KEIDNLMMSFKEKK-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.41, ALogP 4.49, HBA 4, HBD 2, PSA 84.22, QED 0.53
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: IAGISECHRNKIBX-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 429.39, ALogP 4.61, HBA 7, HBD 1, PSA 133.2, QED 0.35
Compound (SMILES): C/C=C1\C2C=C(C)C[C@]1(N)CC(NCCCCCCCNc1c3c(nc4ccccc14)CCCC3)C2(C)C
InChIKey: VQEZQHKNDTXZIP-JQSZVGLKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 514.8, ALogP 7.47, HBA 4, HBD 3, PSA 62.97, QED 0.23
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(CCC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: AORBCLGGYNFMGN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 474.48, ALogP 6.24, HBA 5, HBD 1, PSA 77.49, QED 0.28
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(C(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: WJPMVXGXXLNBEN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 446.43, ALogP 5.92, HBA 5, HBD 1, PSA 77.49, QED 0.34
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIKey: MZNOXHQFXHQCRQ-QUGAMOGWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 684.88, ALogP 7.51, HBA 3, HBD 1, PSA 77.92, QED 0.2
Compound (SMILES): O=C(CSc1nccc(-c2csc(-c3ccccc3)n2)n1)Nc1cc(Cl)cc(Cl)c1
InChIKey: LILOEJREEQFTPM-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 473.41, ALogP 6.3, HBA 6, HBD 1, PSA 67.77, QED 0.26
Compound (SMILES): COc1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)cc1
InChIKey: FSKIXIBBRJSXJE-KEYYUXOJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.4, ALogP 1.71, HBA 5, HBD 1, PSA 74.59, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1C
InChIKey: JTABVHWBBCBYGG-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 367.45, ALogP 5.41, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): C/C=C1\C2C=C(C)C[C@]1(N)CC(NCCCCCCCNc1c3c(nc4ccccc14)CCCC3)C2
InChIKey: CNCWLWGSZNPHQK-PBGATDJESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 486.75, ALogP 6.84, HBA 4, HBD 3, PSA 62.97, QED 0.25
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N2CCCCC2C)C(=O)O)cc1
InChIKey: JVMSOORAPUAHHJ-JRZJBTRGSA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 428.49, ALogP 2.04, HBA 6, HBD 2, PSA 113.76, QED 0.73
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(OC(F)(F)F)cc1
InChIKey: WFRPBCOZTLVAQN-QUGAMOGWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 700.88, ALogP 7.39, HBA 4, HBD 1, PSA 87.15, QED 0.19
Compound (SMILES): Cn1ncc(N2CCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: YCYMAXCEGBEEOT-IBGZPJMESA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 515.4, ALogP 3.78, HBA 6, HBD 2, PSA 104.53, QED 0.5
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-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 531.4, ALogP 3.02, HBA 7, HBD 2, PSA 113.76, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@H]1Cc2ccc(cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: BHGITVSNDUBFOP-ZRUDDMCFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using polyE4Y as substrate
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 875.06, ALogP 1.11, HBA 11, HBD 11, PSA 270.18, QED 0.06
Compound (SMILES): CNc1ccc2ncnc(Nc3cccc(C)c3)c2c1
InChIKey: IWBVCRRXSCJLQC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 529.77, ALogP 7.3, HBA 5, HBD 2, PSA 63.25, QED 0.18
Compound (SMILES): Cc1c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cncc1-c1ccc2cnccc2c1
InChIKey: UCEMMINFCFCTRE-QFIPXVFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 5 uM ATP
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 408.51, ALogP 5.04, HBA 4, HBD 2, PSA 76.82, QED 0.41
Compound (SMILES): O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(N2CCOCC2)cc1
InChIKey: KNNIVUKTSMMDLY-AQTBWJFISA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.29, ALogP 2.59, HBA 4, HBD 1, PSA 61.88, QED 0.42
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: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
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 = 2.692 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 = 3.467 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: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 402.39, ALogP 4.84, HBA 5, HBD 1, PSA 90.06, QED 0.38
Compound (SMILES): CC1(C)OCC(CNS(N)(=O)=O)O1
InChIKey: QEFKDOMMJXOMQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 by ThermoFluor assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 210.25, ALogP -1.07, HBA 4, HBD 2, PSA 90.65, QED 0.62
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 = 3.162 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 = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 1768.48
Compound (SMILES): N#C/C=C/c1c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cncc1-c1ccc2cnccc2c1
InChIKey: BSKCLWQBYNIJTD-OJZQOFKYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 5 uM ATP
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 445.53, ALogP 5.26, HBA 5, HBD 2, PSA 100.61, QED 0.33
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(F)nccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: ILXYHGZZSULLPC-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 5 uM ATP
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 412.47, ALogP 4.87, HBA 4, HBD 2, PSA 76.82, QED 0.39
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
Measurement: Ki = 1 nM (pChEMBL 9)
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 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): O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12
InChIKey: UWQJWDYDYIJWKY-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of FabI
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CNC(=O)CN1C(=O)C(c2ccc(Cl)cc2)N(C(C(=O)O)c2ccc(Cl)cc2)C(=O)c2cc(I)ccc21
InChIKey: IRUUIIXRURRPCS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 652.27, ALogP 4.7, HBA 4, HBD 2, PSA 107.02, QED 0.38
Compound (SMILES): CCCC(=O)NCC1(c2cn(C)c3ccc(OC)cc23)CCC1
InChIKey: SGBFLKCLNZGGJB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 149.22, ALogP 0.11, HBA 3, HBD 3, PSA 63.32, QED 0.49
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: PMVHGWHDJKKIDX-BKDOBHMKSA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 856.03, ALogP 0.3, HBA 11, HBD 11, PSA 298.61, QED 0.05
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CN[C@H](C(=O)N2CCCC2)C1
InChIKey: YNOMVALJSRCJTF-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1957 nM (pChEMBL 5.710000038146973)
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 alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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 alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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: 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 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), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 1.4 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), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 290.59, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): Fc1ccc(F)c(-c2ccnc(N3C[C@@H]4CCN[C@@H]4C3)n2)c1
InChIKey: SJGQQFUEADSMJP-ZUZCIYMTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Induction of 5HT2C receptor mediated increase in intracellular calcium concentration in HEK293 cells
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 302.33, ALogP 2.22, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): FC(F)(F)c1ccnc(N2CCC3CNCC32)n1
InChIKey: LGUHTSNWHUTCTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Induction of 5HT2C receptor mediated increase in intracellular calcium concentration in HEK293 cells
Measurement: EC50 = 180 nM (pChEMBL 6.75)
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: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of beta tryptase
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 905.06, ALogP 4.2, HBA 13, HBD 5, PSA 218.11, QED 0.04
Compound (SMILES): C=CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc2ccccc2n1CC=C
InChIKey: WYZHFBGBNCQKIF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.39, ALogP 3.96, HBA 5, HBD 0, PSA 81.27, QED 0.36
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 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 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 alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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 alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha
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): CCCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(Cc3nccn3C)c(CC)c2n1
InChIKey: KXBOKGPWEVCLQK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 449.52, ALogP 3.32, HBA 10, HBD 1, PSA 120.84, QED 0.31
Compound (SMILES): CCCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CNC3)c(CC)c2n1
InChIKey: ZOVZZKNBTZPKSP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 410.48, ALogP 2.68, HBA 9, HBD 2, PSA 115.05, QED 0.43
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
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 467.52, ALogP 4.2, HBA 8, HBD 1, PSA 124.53, QED 0.24
Compound (SMILES): COc1ccc2[nH]c(NC(=O)c3cccc([N+](=O)[O-])c3)nc2c1
InChIKey: RRGQOOYVIKKQCD-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 312.29, ALogP 2.73, HBA 5, HBD 2, PSA 110.15, QED 0.57
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 capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
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 capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
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 PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin C from rat delta opioid receptor in brain P2 synaptosomes
Measurement: Ki = 0.158 nM (pChEMBL 9.800000190734863)
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 capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 > 5640 nM (pChEMBL 5.249000072479248)
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 capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 11290 nM (pChEMBL 4.949999809265137)
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: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 477.42, ALogP 6.35, HBA 2, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(F)ccc4Cl)c3)[nH]c2n(CCC)c1=O
InChIKey: WDUVTIAQCMXHFJ-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 444.9, ALogP 3.41, HBA 7, HBD 1, PSA 90.5, QED 0.47
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity against human adenosine A3 receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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), 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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 324.15, ALogP 3.09, HBA 5, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): NCCCCN(CCCN)C1c2ccccc2CCc2ccccc21
InChIKey: GTZZSZGETRRBFR-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.51, ALogP 3.26, HBA 3, HBD 2, PSA 55.28, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1C
InChIKey: IXPZHXJUKNELLR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 328.44, ALogP 3.59, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCCC2
InChIKey: MUPKQHJSQBTFOY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 314.41, ALogP 2.91, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): NC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CCCC2
InChIKey: QMANVEHUKUATCF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.41, ALogP 2.74, HBA 4, HBD 2, PSA 81.42, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc3c(c2)OCO3)N1
InChIKey: DAFHPCGDWZJTNO-IPYPFGDCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 343.38, ALogP 1.43, HBA 6, HBD 1, PSA 83.82, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc3ccccc3c2)N1
InChIKey: BGIHXMRROOMNIE-HBFSDRIKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 349.43, ALogP 2.85, HBA 4, HBD 1, PSA 65.36, QED 0.92
Compound (SMILES): COc1ccc2[nH]c(Cc3cc4cc(F)ccc4[nH]3)cc2c1
InChIKey: XWLZXIPGMIVWEE-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 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), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 319.15, ALogP 1.19, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): c1ncc(N2CCCNCC2)cc1C1CC1
InChIKey: FKQKJHZJNYTNGT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 217.32, ALogP 1.76, HBA 3, HBD 1, PSA 28.16, QED 0.82
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]SQ29,548 from TPalpha receptor (short isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 434.52, ALogP 4.13, HBA 6, HBD 3, PSA 130.44, QED 0.31
Compound (SMILES): CN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc2ccccc2n1C1CCOC1=O
InChIKey: GGVOBBYJQUSRQH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.36, ALogP 2.71, HBA 7, HBD 0, PSA 107.57, QED 0.39
Compound (SMILES): O=C(O)C[C@@H]1CC[C@H](c2ccc(-c3noc(-c4ccc([C@@H]5CCC(F)(F)C5)cc4)n3)cc2)N1
InChIKey: YARHFBRDYSZBIN-QHAWAJNXSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from S1P2 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.49, ALogP 5.57, HBA 5, HBD 2, PSA 88.25, QED 0.51
Compound (SMILES): CCCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CN(C)C3)c(CC)c2n1
InChIKey: NXMVUBKQKCYQQW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 424.51, ALogP 3.02, HBA 9, HBD 1, PSA 106.26, QED 0.43
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
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): COC(=O)c1ccc2[nH]c(NC(=O)c3cccc([N+](=O)[O-])c3)nc2c1
InChIKey: XSIULNJLZUKFEM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.3, ALogP 2.51, HBA 6, HBD 2, PSA 127.22, QED 0.43
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(NC(=O)c3cccc([N+](=O)[O-])c3)nc2c1
InChIKey: WMLOMXYYUZTHRW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.41, ALogP 2.91, HBA 6, HBD 2, PSA 135.06, QED 0.49
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 capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 497.68, ALogP 4.91, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCNc4ccc(C(=N)N)cc4)c3Cl)c2n1
InChIKey: QSKSHYAAYVBXCL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 671.65, ALogP 5.7, HBA 7, HBD 5, PSA 159.29, QED 0.07
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCNc4ccc(C(=N)N)cc4)c3Cl)c2n1
InChIKey: SEGBMNCYQYJQGE-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 657.62, ALogP 5.39, HBA 7, HBD 5, PSA 159.29, QED 0.07
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 capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
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 capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 603.49, ALogP 6.85, HBA 5, HBD 2, PSA 68.28, QED 0.2
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
InChIKey: IWEIJEPIYMAGTH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 552.49, ALogP 5.44, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(C(F)(F)F)cc(Cl)c4F)c3)[nH]c2n(CCC)c1=O
InChIKey: FBZHSZUSCLUMHI-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 512.9, ALogP 4.43, HBA 7, HBD 1, PSA 90.5, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccccc4OC)c3)[nH]c2n(CCC)c1=O
InChIKey: BXQRCUSBUDNKKE-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 = 37 nM (pChEMBL 7.429999828338623)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 432.41, ALogP 2.86, HBA 7, HBD 1, PSA 90.5, QED 0.53