lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccn1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: LRPPAXIITWFHKU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 17514 nM (pChEMBL 4.760000228881836)
Descriptors: MW 309.27, ALogP 3.34, HBA 5, HBD 0, PSA 55.74, QED 0.68
Compound (SMILES): O=C(c1cccnc1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: KOTFBMKZWHLDEW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 4475 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.27, ALogP 3.34, HBA 5, HBD 0, PSA 55.74, QED 0.68
Compound (SMILES): O=C(c1ccncc1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: DVGFEHLWKVFWRZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 14454 nM (pChEMBL 4.840000152587891)
Descriptors: MW 309.27, ALogP 3.34, HBA 5, HBD 0, PSA 55.74, QED 0.68
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(Cl)c(C)c4C)cc3)nc2c1
InChIKey: BCQAVIFJYUUBBI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 434.92, ALogP 6.4, HBA 4, HBD 1, PSA 64.36, QED 0.39
Compound (SMILES): O=C(c1ccccc1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: QUXRIHFVPDCLLJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 1364 nM (pChEMBL 5.869999885559082)
Descriptors: MW 308.28, ALogP 3.94, HBA 4, HBD 0, PSA 42.85, QED 0.67
Compound (SMILES): COC(=O)c1c(Cl)ccc(OCC(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c1C
InChIKey: AHKMYFOPWRWBOW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 478.93, ALogP 5.88, HBA 6, HBD 1, PSA 90.66, QED 0.35
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)cc1
InChIKey: ISEUZGICJXMANT-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 386.45, ALogP 5.44, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c1
InChIKey: PGBSPUCJZBXWRC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 386.45, ALogP 5.44, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3cc(F)cc(F)c3)C(=O)N2)c1
InChIKey: DIVOTBMEMUKMAL-YTCPBCGMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 550.65, ALogP 3.86, HBA 4, HBD 4, PSA 93.7, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC(F)(F)F)c1)[C@@H]1CN(Cc2ccccc2)C(=O)N1
InChIKey: ALDJXOMRVJRQQK-KKUQBAQOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 556.59, ALogP 3.36, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Mus musculus
UniProt: O70126
Assay: Inhibition of mouse recombinant Aurora B kinase expressed in insect Sf9 cells by radioactive flashplate assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): Fc1cc2nc(SCc3cccc(Cl)c3Cl)[nH]c2cc1N1CCNCC1
InChIKey: FROPEUUNCJWFSP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 411.33, ALogP 4.71, HBA 4, HBD 2, PSA 43.95, QED 0.61
Compound (SMILES): Fc1cc2nc(SCc3ccccc3Cl)[nH]c2cc1N1CCNCC1
InChIKey: RLLNXYHQZGHTKO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.89, ALogP 4.06, HBA 4, HBD 2, PSA 43.95, QED 0.67
Compound (SMILES): Fc1cc2nc(SCc3c(Cl)cccc3Cl)[nH]c2cc1N1CCNCC1
InChIKey: LJDRWQFSRLXSNI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 411.33, ALogP 4.71, HBA 4, HBD 2, PSA 43.95, QED 0.61
Compound (SMILES): Fc1ccc(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c(Cl)c1
InChIKey: ZHYJMAJSBAQRIU-IRXDYDNUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 321.78, ALogP 3.59, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1ccc(O[C@H](c2ccccc2)[C@H]2CNCCO2)c(Cl)c1
InChIKey: ZHYJMAJSBAQRIU-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 321.78, ALogP 3.59, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Cc1cc(F)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: CPNTXNSOEZESIH-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 301.36, ALogP 3.24, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): NC(c1ccc(Cl)cc1)C1CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: CUQIEUIMKDNKMI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human PC3M cells by ELISA
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 341.85, ALogP 3.53, HBA 4, HBD 2, PSA 70.83, QED 0.76
Compound (SMILES): NC(c1ccccc1)C1CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: QZUZDXQRPMHXBK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human PC3M cells by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.4, ALogP 2.87, HBA 4, HBD 2, PSA 70.83, QED 0.78
Compound (SMILES): CCCCc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: KDHOWTVYQKITMO-UHFFFAOYSA-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 receptor expressed in HEK293 cells
Measurement: Ki = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 254.33, ALogP 3.68, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1Oc1c2cc(Br)c(O)c1Br
InChIKey: DBZJJPROPLPMSN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 using GST-tagged Npl3 as substrate preincubated for 15 mins followed by enzyme addition measured after 1 hr by colorimetric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 647.9, ALogP 6.72, HBA 5, HBD 2, PSA 75.99, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: RSZXSEGUKBAUIU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 212.25, ALogP 2.64, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCN(C)CC3)c3ccccc3n2)cc1
InChIKey: SBIHYFXAQCCJKP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 375.47, ALogP 3.69, HBA 4, HBD 0, PSA 45.67, QED 0.7
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc1
InChIKey: XZLOCXAETCREOE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.53, ALogP 4.66, HBA 5, HBD 0, PSA 58.56, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)cc1
InChIKey: BESCHBVTVJFEFE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.49, ALogP 3.96, HBA 5, HBD 0, PSA 62.22, QED 0.51
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4sccc4C)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: CMHQDWHZIUMRGC-VZVWNTEVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 481.92, ALogP 0.36, HBA 11, HBD 5, PSA 163.52, QED 0.25
Compound (SMILES): O=C(COc1ccc(Nc2nc(OCCc3c[nH]c4cc(Br)ccc34)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)Nc1ccccc1
InChIKey: AYTIQMDUSGIKIT-FTBITJBVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 730.58, ALogP 4.06, HBA 12, HBD 6, PSA 188.9, QED 0.11
Compound (SMILES): O=C(COc1ccc(Nc2nc(OCCc3c[nH]c4cc(Br)ccc34)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)N1CCCC1
InChIKey: FUNQQOHXPDXABS-GUYMFIDCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of adenylate cyclase
Measurement: EC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 708.57, ALogP 3.05, HBA 12, HBD 5, PSA 180.11, QED 0.14
Compound (SMILES): O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: IXKFWNVFUXXEFY-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 451.24, ALogP 2.76, HBA 4, HBD 1, PSA 94.99, QED 0.57
Compound (SMILES): CCOc1ccccc1CNC(=O)c1cc2occc2n1C
InChIKey: WITLFDWLMRGSPW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.34, ALogP 3.1, HBA 4, HBD 1, PSA 56.4, QED 0.79
Compound (SMILES): CC(C)C[C@@H](CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VYIZXMBSMMAZPF-DATVRVMLSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 788.95, ALogP 1.44, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4ccc(OC)cc4OC)c3c2)c1
InChIKey: CNOXMTLXQYVWRB-UHFFFAOYSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 401.47, ALogP 4.93, HBA 6, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3n2)cc1
InChIKey: LIMSQZXGNMCDDU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 418.49, ALogP 4.28, HBA 5, HBD 0, PSA 60.89, QED 0.63
Compound (SMILES): CC1CCCN=C1NC(P(=O)(O)O)P(=O)(O)O
InChIKey: XUCBNFJYKWKAMN-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: Ki = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 286.16, ALogP 0.04, HBA 4, HBD 5, PSA 139.45, QED 0.46
Compound (SMILES): NNc1nc(OCCc2c[nH]c3cc(Br)ccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GMXUEMZFNYPWFA-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 520.34, ALogP 0.59, HBA 11, HBD 6, PSA 176.59, QED 0.15
Compound (SMILES): COc1cccc(CN2C(=O)C[C@]3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)c1
InChIKey: IJRKCYVJCJRDTH-OAQYLSRUSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor assessed as inhibition of DK-PGD2-induced eosinophil chemotaxis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 428.83, ALogP 1.98, HBA 5, HBD 1, PSA 104.22, QED 0.58
Compound (SMILES): O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3cccc(Cl)c3)C2=O)c2cc(Cl)ccc21
InChIKey: PTGHDUZXAIHWGN-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 433.25, ALogP 2.62, HBA 4, HBD 1, PSA 94.99, QED 0.59
Compound (SMILES): O=C(NCCc1ccccc1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIKey: WIMGKGMBXJVERQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 2197 nM (pChEMBL 5.659999847412109)
Descriptors: MW 430.56, ALogP 2.45, HBA 6, HBD 1, PSA 92.26, QED 0.65
Compound (SMILES): NCC1CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: QCXQFRHFMCBJBN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human PC3M cells by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 231.3, ALogP 1.13, HBA 4, HBD 2, PSA 70.83, QED 0.81
Compound (SMILES): O=C(CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccccc1O
InChIKey: ANMVGOIPBGNMHQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.17, ALogP 3.11, HBA 4, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): COc1cccc(-c2nccc(-n3ccnc3)n2)c1
InChIKey: OTXIWAPYGGTWCR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 252.28, ALogP 2.34, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIKey: IXQNRYRNLQWBMV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.39, ALogP 4.18, HBA 5, HBD 1, PSA 74.49, QED 0.6
Compound (SMILES): NC1CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: SOYJTCRGELSHIV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human PC3M cells by ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 217.28, ALogP 0.89, HBA 4, HBD 2, PSA 70.83, QED 0.74
Compound (SMILES): CCCCn1c2ncccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NEJFAMVNQNXGLG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in KCl-contracted rabbit aortic strips after 60 mins
Measurement: Kd = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 425.5, ALogP 3.89, HBA 7, HBD 1, PSA 94.28, QED 0.43
Compound (SMILES): CN1CCN(C(=O)COc2ccc(-c3nc4ccccc4s3)cc2)CC1
InChIKey: NYXUKPHUZOEPNR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.47, ALogP 3.12, HBA 5, HBD 0, PSA 45.67, QED 0.71
Compound (SMILES): O=c1c2ccccc2cnn1-c1nc2ccccc2s1
InChIKey: XAVNIJZYVBDIPG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 279.32, ALogP 3, HBA 5, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): O=c1[nH]c(-c2cccc(O)c2)nc2sc3c(c12)CCCC3
InChIKey: YEBWEMIJOWUBEM-UHFFFAOYSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Displacement of 5'-phosphorylated, 2',5'-oligoadenylate from human recombinant RNase L assessed as decrease in resonance by surface plasma resonance
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 298.37, ALogP 3.24, HBA 4, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): CC(C)(C)CNc1nc(C#N)ncc1C#CCN1CCN(S(=O)(=O)CCCCl)CC1
InChIKey: UEYQVOFQELMNBH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.01, ALogP 1.73, HBA 7, HBD 1, PSA 102.22, QED 0.5
Compound (SMILES): O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3ccccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: SKLDVYDFQCXARY-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2J6
Assay: Displacement of [3H]PGD2 from mouse CRTH2 receptor expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 416.79, ALogP 2.11, HBA 4, HBD 1, PSA 94.99, QED 0.61
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1
InChIKey: GAHWSTZNKNYMGF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.51, ALogP 2.14, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CNC(=O)[C@@H](N)C(C)C)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IPUNAMAJBDSPMS-AHFGPNKOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN expressed in HEK293 cells
Measurement: Ki = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 788.95, ALogP 1.44, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(C)cc2)=C(C#N)C1c1ccco1
InChIKey: SYLYMTXJTLMWLY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499.59, ALogP 5.36, HBA 7, HBD 2, PSA 104.36, QED 0.4
Compound (SMILES): NCC1CCN(c2ncnc3[nH]ncc23)CC1
InChIKey: BZWCENMBYSCZEW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human PC3M cells by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 232.29, ALogP 0.53, HBA 5, HBD 2, PSA 83.72, QED 0.79
Compound (SMILES): NC1CCN(c2ncnc3[nH]ncc23)CC1
InChIKey: CFHQYSKGGQEOCZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human PC3M cells by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 218.26, ALogP 0.28, HBA 5, HBD 2, PSA 83.72, QED 0.72
Compound (SMILES): CCOC(=O)SC1=N/C(=C/c2ccc(N(C)C)cc2)C(=O)S1
InChIKey: WNEGJFXAROHZJG-FMIVXFBMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain in presence of 0.01% Triton X-100
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 336.44, ALogP 3.61, HBA 7, HBD 0, PSA 58.97, QED 0.62
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccoc3C)sc2c1
InChIKey: CRNZRYXEPNJZIM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 302.36, ALogP 3.85, HBA 5, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccoc3C)sc2c1
InChIKey: ZPAKLFIOMOLZIZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 288.33, ALogP 3.46, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): CCOc1ccc2nc(NC(=O)Nc3cccs3)sc2c1
InChIKey: JBLGCZDPPLPWSW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 319.41, ALogP 4.4, HBA 5, HBD 2, PSA 63.25, QED 0.75
Compound (SMILES): Cc1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: WWHQWVQIQOJOSU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.37, ALogP 3.92, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1
InChIKey: PGOOBECODWQEAB-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 90 min by filter binding assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 249.68, ALogP 0.65, HBA 4, HBD 2, PSA 92.45, QED 0.36
Compound (SMILES): O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
InChIKey: YWTYJOPNNQFBPC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Gallus gallus
UniProt: P09482
Assay: Displacement of [3H]nicotine from chick alpha4beta2 nAChR
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 255.66, ALogP 0.69, HBA 3, HBD 1, PSA 83.66, QED 0.49
Compound (SMILES): O=P(O)(O)C(O)(CC1CCCCN1)P(=O)(O)O
InChIKey: GKUBJNUBGKBXKR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: Ki = 136.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 289.16, ALogP -0.48, HBA 4, HBD 6, PSA 147.32, QED 0.38
Compound (SMILES): O=P(O)(O)C(CC1CCCCN1)P(=O)(O)O
InChIKey: TXRLEBBHLXZUOJ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 273.16, ALogP 0.2, HBA 3, HBD 5, PSA 127.09, QED 0.46
Compound (SMILES): CC(C)Nc1nc(C#C[C@@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YLEPHVZVZULFSJ-VACFCZKPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 439.47, ALogP 0.34, HBA 10, HBD 5, PSA 145.78, QED 0.36
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: FDEACFAXFCKCHZ-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 388.43, ALogP -0.29, HBA 9, HBD 4, PSA 148.41, QED 0.4
Compound (SMILES): CNc1nc(C#C[C@@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JBOIOQGHPYQVRR-SXOQPLQPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 411.42, ALogP -0.44, HBA 10, HBD 5, PSA 145.78, QED 0.36
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1
InChIKey: IBCXZJCWDGCXQT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 272.31, ALogP 3.69, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): CC(C)(C)CNc1nc(C#N)ncc1C#CCn1cnc(Cl)c1Cl
InChIKey: CZDVMEOSWMPNHD-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 363.25, ALogP 3.36, HBA 6, HBD 1, PSA 79.42, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC#Cc3cnc(C#N)nc3NCC(C)(C)C)CC2)cc1
InChIKey: DCWYTBBRZRBYAZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.61, ALogP 2.17, HBA 8, HBD 1, PSA 111.45, QED 0.62
Compound (SMILES): CC(C)(C)CNc1nc(C#N)ncc1C#CCOc1cccnc1
InChIKey: CQKATIOOXAEWAB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.63, HBA 6, HBD 1, PSA 83.72, QED 0.87
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccccc3)C2=O)c2cc(Cl)ccc21
InChIKey: ZCDQMYGMUJCSPB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2J6
Assay: Displacement of [3H]PGD2 from mouse CRTH2 receptor expressed in HEK293 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 398.8, ALogP 1.97, HBA 4, HBD 1, PSA 94.99, QED 0.63
Compound (SMILES): COc1ccc2c3c1O[C@H]1CC=C[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: CYNZTGLNKBWNHM-SCGCMHLBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from recombinant delta opioid receptor expressed in C6 cells
Measurement: Ki = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 283.37, ALogP 2.53, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): CN1CC[C@]23c4c5cccc4O[C@H]2CCC[C@H]3[C@H]1C5
InChIKey: HWXKCCDLLDWFIH-UICACZKSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from recombinant delta opioid receptor expressed in C6 cells
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 255.36, ALogP 2.75, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CN)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CDLJXXKSZOGIPE-PTQLHCGHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human aminopeptidase N transfected in HEK293 cells assessed as formation of p-nitroaniline
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 788.95, ALogP 1.44, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): Cc1ccc(C)n1C(Cc1ccccc1)C(=O)O
InChIKey: CIUPYBFUPLMRLH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 2.97, HBA 2, HBD 1, PSA 42.23, QED 0.9
Compound (SMILES): COc1ccc(-c2cc3ccc(OCc4nn[nH]n4)cc3oc2=O)cc1
InChIKey: IVRLAVIATUXSQY-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.33, ALogP 2.56, HBA 7, HBD 1, PSA 103.13, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: ONRUPQZDNIVCQK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 338.44, ALogP 3.01, HBA 6, HBD 1, PSA 76.13, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)s1
InChIKey: GGCAYAQYGQEGHS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 352.46, ALogP 3.32, HBA 6, HBD 1, PSA 76.13, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cccc(O)c2)C1=O
InChIKey: WJYXUWNZRNPVMG-VBKFSLOCSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Displacement of 5'-phosphorylated, 2',5'-oligoadenylate from human recombinant RNase L assessed as decrease in resonance by surface plasma resonance
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 367.43, ALogP 3.94, HBA 6, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(C)c1F)O2)C(C)=CC(C)(C)N3
InChIKey: ACYYHAZVNHMRMQ-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor expressed in SF9 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 443.52, ALogP 7.01, HBA 4, HBD 2, PSA 50.72, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: CNAHTJHEMRAQHK-IUCKCMELSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 4415.9
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC
InChIKey: GCKFUYQCUCGESZ-BPIQYHPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.46, ALogP 4.05, HBA 2, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CC(C)Nc1nc(C#C[C@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YLEPHVZVZULFSJ-KSHOWADASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 439.47, ALogP 0.34, HBA 10, HBD 5, PSA 145.78, QED 0.36
Compound (SMILES): CNc1nc(C#C[C@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JBOIOQGHPYQVRR-JDLZUTDUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 411.42, ALogP -0.44, HBA 10, HBD 5, PSA 145.78, QED 0.36
Compound (SMILES): CC(C)(C)CNc1nc(C#N)ncc1C#CCN1CCc2ccccc2C1
InChIKey: NJKBASVLBVUNMW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 359.48, ALogP 3.22, HBA 5, HBD 1, PSA 64.84, QED 0.85
Compound (SMILES): CC(C)(C)CNc1nc(C#N)ncc1C#CCN1Cc2ccccc2C1
InChIKey: NBYWKBORRCROGO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 345.45, ALogP 3.17, HBA 5, HBD 1, PSA 64.84, QED 0.87
Compound (SMILES): O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3ccccc3)C2=O)c2cc(Cl)ccc21
InChIKey: ZCDQMYGMUJCSPB-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor assessed as inhibition of DK-PGD2-induced eosinophil chemotaxis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 398.8, ALogP 1.97, HBA 4, HBD 1, PSA 94.99, QED 0.63
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2CC=C[C@H]3[C@H]1C5
InChIKey: JNJFKTKRRMLCEB-GMIGKAJZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from recombinant delta opioid receptor expressed in C6 cells
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 269.34, ALogP 2.23, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): CO[C@H]1CC[C@H]2[C@H]3Cc4cccc5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: TVKLAUXNUZFODG-VLMXICCQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from recombinant delta opioid receptor expressed in C6 cells
Measurement: Ki = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.39, ALogP 2.37, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccccc3)no2)cc1OC
InChIKey: JBWACLDXMJFSBR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.36, ALogP 3.29, HBA 5, HBD 1, PSA 73.59, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIKey: MRLMWPKWBFMCQO-USNFHXRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN expressed in HEK293 cells
Measurement: Ki = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 788.95, ALogP 1.58, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): COc1cc2c(=O)n(Cc3ccco3)c(=O)n(CC(=O)c3cccc(Br)c3)c2cc1OC
InChIKey: KHCMVSQWCSPPHF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 499.32, ALogP 3.47, HBA 8, HBD 0, PSA 92.67, QED 0.36
Compound (SMILES): c1nc(N2CCCCC2)c2nc[nH]c2n1
InChIKey: OXCZAXJFRBPQRP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 203.25, ALogP 1.34, HBA 4, HBD 1, PSA 57.7, QED 0.76
Compound (SMILES): S=C([S-])OC1CC2CC1C1CCCC21.[K+]
InChIKey: IGULCCCBGBDZKQ-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 228.38, ALogP 3.04, HBA 2, HBD 1, PSA 9.23, QED 0.55
Compound (SMILES): Clc1cccc(/C=N\C=N\c2cccc(Cl)c2)c1
InChIKey: IVDUVYRBLGSJAO-BUOZRGFLSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 277.15, ALogP 4.77, HBA 1, HBD 0, PSA 24.72, QED 0.57
Compound (SMILES): Cc1ccc(O)c(/N=N\c2ccccc2)n1
InChIKey: LOCPVWIREQIGNQ-PFONDFGASA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 213.24, ALogP 3.51, HBA 4, HBD 1, PSA 57.84, QED 0.78
Compound (SMILES): CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
InChIKey: AGMMTXLNIQSRCG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.74, ALogP 0.88, HBA 4, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2
InChIKey: HJKVPZJVBHWFCQ-BDXSIMOUSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 256.39, ALogP 4.64, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): CCCCC#Cc1nc(NC(C)C)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: QHXPZLHXVONGRY-BGIGGGFGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 389.46, ALogP 0.8, HBA 9, HBD 4, PSA 125.55, QED 0.42
Compound (SMILES): CCCCC#Cc1nc(NC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: KOCIMZNSNPOGOP-IWCJZZDYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 0.02, HBA 9, HBD 4, PSA 125.55, QED 0.43
Compound (SMILES): CCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: DCQKFEHUCAMISH-XKLVTHTNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 375.43, ALogP 0.41, HBA 9, HBD 4, PSA 125.55, QED 0.42
Compound (SMILES): CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1
InChIKey: KPNILKJTRGKNNO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.63, ALogP 6.24, HBA 8, HBD 2, PSA 85.37, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2C)cs1
InChIKey: RDOBOPJBMQURAT-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in FRT cells incubated for 25 mins with forskolin by YFP-based fluorescence analysis relative to control
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.98, ALogP 6.23, HBA 7, HBD 2, PSA 76.14, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(CC#Cc3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1
InChIKey: RVYUARIENPNTJS-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 402.55, ALogP 3.15, HBA 6, HBD 1, PSA 68.08, QED 0.79
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3cc(Cl)ccc3F)C2)c2cc(Cl)ccc21
InChIKey: ABVCZPJCOYQLBK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor assessed as inhibition of DK-PGD2-induced eosinophil chemotaxis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 437.25, ALogP 3.23, HBA 3, HBD 1, PSA 77.92, QED 0.8
Compound (SMILES): Cc1noc(-c2ccccc2)c1CN1CC2(CC1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: UJYVUWBBXAPUDC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 465.89, ALogP 3.4, HBA 5, HBD 1, PSA 103.95, QED 0.62
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](OC)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: HGPQAWTZLJXCTC-SSTWWWIQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from recombinant delta opioid receptor expressed in C6 cells
Measurement: Ki = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 313.4, ALogP 2.16, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3cc(Cl)cc(Cl)c3)C2=O)c2cc(Cl)ccc21
InChIKey: VOCJBWXZCOYCSS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 467.69, ALogP 3.27, HBA 4, HBD 1, PSA 94.99, QED 0.55
Compound (SMILES): CN1CC[C@]23c4c5cccc4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5
InChIKey: OJHQLDQVBAFNJM-ZWRJDUBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from recombinant delta opioid receptor expressed in C6 cells
Measurement: Ki = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 271.36, ALogP 1.72, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): c1cc2c3c(c1)c1c(n3CCNC2)CCCC1
InChIKey: OIGHTPDWPMLMGT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 226.32, ALogP 2.62, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): CC1=C/C(=C\c2ccc3c(c2)OCO3)C(=O)S1
InChIKey: ZJCDVVPVKYCBGQ-BJMVGYQFSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.29, ALogP 2.98, HBA 4, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HYBPQVRYAVCDCZ-BJDCTHFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN expressed in HEK293 cells
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 788.95, ALogP 1.58, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): CN(CC1CCCCC1)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: HJSSFRYDNBPQOI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 373.5, ALogP 5.5, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): CCCN(c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1)C1CCCCC1
InChIKey: YDHPKUQSJIPVSU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.53, ALogP 6.04, HBA 3, HBD 1, PSA 45.23, QED 0.56