lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5cccnc45)CC3)cccc2n1
InChIKey: RMCSKUADBRROSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity for human 5-hydroxytryptamine 5A receptor 
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 412.54, ALogP 4.29, HBA 5, HBD 0, PSA 41.49, QED 0.47
Compound (SMILES): O=C(OCC#CCN1CC2CC2C1)C(O)(c1ccccc1)C1CCCC1
InChIKey: PRTRYQFFLDMTMW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat Muscarinic acetylcholine receptor M2
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 353.46, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: RKKOVPYSRPVXQY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: In vitro activity at Ionotropic glutamate receptor using cortical wedge assays in rat brain synaptosoma
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 268.23, ALogP -0.99, HBA 9, HBD 3, PSA 153.18, QED 0.62
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4c(Cl)cccc4Cl)CC3)cccc2n1
InChIKey: BHJQEHIYNQGURO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT binding to serotonin transporter in rat cortical synaptosomes
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.38, ALogP 5.05, HBA 4, HBD 0, PSA 28.6, QED 0.55
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: DCRRHKOGXQUJTJ-VCFUPWAGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-5 receptor expressed in HEK293 cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1019.18
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: OODHJMPCOPKKSM-XVRHLUALSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-5 receptor expressed in HEK293 cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1339.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: ASUAOIWGQADQOH-PYPSSTHSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-5 receptor expressed in HEK293 cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1310.53
Compound (SMILES): CC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: UNXFCHHFXJFRRB-VYZFECEFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-5 receptor expressed in HEK293 cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1175.37
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: UNXFCHHFXJFRRB-ABRXVHCYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-5 receptor expressed in HEK293 cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1175.37
Compound (SMILES): O=C(NOCc1ccccc1)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: ZCWNNMZVVGSKSY-PMERELPUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]SQ-29,548 binding to human prostanoid TP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 540.66, ALogP 8.3, HBA 4, HBD 1, PSA 64.36, QED 0.19
Compound (SMILES): CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HEAWAGYKTOLXON-HVRNLMOBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro agonist potency for Mouse Melanocortin 5 receptor
Measurement: EC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 769.95, ALogP 1.76, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UHJKAYUBNMRGHO-KMSCUOMXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro agonist potency for Mouse Melanocortin 5 receptor
Measurement: EC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 783.98, ALogP 2.15, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: WYJVKNNXBOJBLQ-KFIZHRIMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro agonist potency for Mouse Melanocortin 5 receptor
Measurement: EC50 = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 798.01, ALogP 2.54, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KKCJAOUVBPLGAL-FBBJYXRJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro agonist potency for Mouse Melanocortin 5 receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 812.03, ALogP 2.93, HBA 7, HBD 9, PSA 268.36, QED 0.02
Compound (SMILES): CCCCCCCCCCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FLNONEPLTTUUMZ-BTSKBWHGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro agonist potency for Mouse Melanocortin 5 receptor
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 812.08, ALogP 3.79, HBA 7, HBD 9, PSA 251.29, QED 0.02
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cc(Cl)ccc4Cl)CC3)cccc2n1
InChIKey: NEKNPPRWLZIEGE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT binding to serotonin transporter in rat cortical synaptosomes
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.38, ALogP 5.05, HBA 4, HBD 0, PSA 28.6, QED 0.55
Compound (SMILES): CC1(COc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)COC1
InChIKey: PCXWBHWJIHAPAY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A (Aur1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.8, ALogP 3.06, HBA 6, HBD 2, PSA 109.16, QED 0.83
Compound (SMILES): CN1CCN(c2cc3c(cc2Cl)CCN3C(=O)Nc2ccc(-c3ccncc3)c3ccccc23)CC1
InChIKey: DAPBIPAGJXKFCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 498.03, ALogP 5.9, HBA 4, HBD 1, PSA 51.71, QED 0.38
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LSQXZIUREIDSHZ-ZJZGAYNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Wistar rat mu opioid receptor by liquid scintillation counting
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 521.62, ALogP 0.46, HBA 6, HBD 4, PSA 159.06, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: KZOFCHITIRGEGY-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 248.33, ALogP 3.15, HBA 2, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): CCCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: SFPCQXPSZCJTFF-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity for ionotropic Glutamate receptor AMPA 2 expressed in Sf9 cells
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 282.26, ALogP -0.6, HBA 9, HBD 3, PSA 153.18, QED 0.63
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc(F)c([N+](=O)[O-])c4)CC3)cccc2n1
InChIKey: MQYAWJIUZAPHBE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT binding to serotonin transporter in rat cortical synaptosomes
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 424.48, ALogP 3.79, HBA 6, HBD 0, PSA 71.74, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FTHMBGYIBAGPMD-GFUJKPJOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro agonist potency for Mouse Melanocortin 5 receptor
Measurement: EC50 = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 882.17, ALogP 4.88, HBA 7, HBD 9, PSA 268.36, QED 0.02
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CYIRWWLUWGUZJP-HPYHLGIWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro agonist potency for Mouse Melanocortin 5 receptor
Measurement: EC50 = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 896.19, ALogP 5.27, HBA 7, HBD 9, PSA 268.36, QED 0.02
Compound (SMILES): CCCCCCCCCCCCCCCCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KLMXUFZOBSDDIW-RCFLWTTFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro agonist potency for Mouse Melanocortin 5 receptor
Measurement: EC50 = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 896.24, ALogP 6.13, HBA 7, HBD 9, PSA 251.29, QED 0.01
Compound (SMILES): Cc1ccc2ccccc2c1C
InChIKey: QNLZIZAQLLYXTC-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1F)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: XGLZFMQUWIVTMQ-BTBCQHECSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.75, ALogP 2.48, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
InChIKey: SBKBWYVWRSDAJC-IUCAKERBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 193.25, ALogP 0.25, HBA 3, HBD 1, PSA 56.13, QED 0.65
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(O)cc1
InChIKey: HQPJIWFXJJJLTM-OWOJBTEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 420.34, ALogP 3.81, HBA 4, HBD 2, PSA 55.81, QED 0.7
Compound (SMILES): C[C@@H](c1ccc(C(F)(F)F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: QRDWXFVFNMPNCT-USHQGOFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.31, ALogP 2.71, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)c(F)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: CQFGUYZLDREDCM-WAMOPIEASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.41, ALogP 3.49, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): C[C@@H](c1cc(F)cc(F)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: MXCOKTIVFYVYAG-BTBCQHECSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.3, ALogP 1.97, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): COC(=O)C1C(c2ccc(C)c(F)c2)CC2CCC1N2C
InChIKey: ZIXPADCAHDMWPA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to rat cortex serotonin transporter 
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 291.37, ALogP 2.87, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C1C(c2ccc(F)c(C)c2)CC2CCC1N2C
InChIKey: JWQGRCSMNJKNOQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to rat cortex serotonin transporter 
Measurement: IC50 = 1161 nM (pChEMBL 5.929999828338623)
Descriptors: MW 291.37, ALogP 2.87, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JDOPFEZNSVTHSH-USHQGOFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.21, ALogP 2.45, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): O=C(O)c1sccc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: YRWKEEDITQJPCZ-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 317.78, ALogP 2.9, HBA 4, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): C[C@@H](c1ccc(F)cc1C(F)(F)F)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: HXWSRQAMUHIDLU-BTBCQHECSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.3, ALogP 2.85, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): COC(=O)C1C2CCC(CC1c1cc(F)cc(F)c1)N2
InChIKey: BTXOQFKISOWLCT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to rat cortex serotonin transporter 
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 281.3, ALogP 2.36, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl
InChIKey: NGWSFRIPKNWYAO-SHTIJGAHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome after 1 hr by luminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 313.78, ALogP 1.13, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): C[C@@H](c1ccc(F)c(F)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: RQEBCNUHAMCZRZ-BTBCQHECSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 286.3, ALogP 1.97, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): C[C@@H](c1cccc(F)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: ILNHOFMSGDSVRC-USHQGOFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.31, ALogP 1.83, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: DWDPBNBMFRTKEL-OWOJBTEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 449.34, ALogP 4.01, HBA 5, HBD 1, PSA 78.72, QED 0.39
Compound (SMILES): C[C@@H](c1ccc(F)c(Cl)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: FQCCXJSZQKYTIO-BTBCQHECSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 302.75, ALogP 2.48, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): C[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: BQVZICWQBFTOJX-QNDZYWSYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Evaluation of the functional effect on cAMP responses in RGT cells expressing human mGlu3 receptor
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: UBHBVXJIIKXFGI-PHMSSXDFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.42, ALogP 3.35, HBA 2, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): O=C(O)c1sccc1S(=O)(=O)Nc1ccccc1N1CCCCC1
InChIKey: LVMRYUZGVABDST-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.46, ALogP 3.24, HBA 5, HBD 2, PSA 86.71, QED 0.85
Compound (SMILES): C[C@@H]1C[C@H]2[C@H](C(=O)O)[C@H]2[C@]1(N)C(=O)O
InChIKey: XMDHIHAVEVYYTH-QNDZYWSYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Evaluation of the functional effect on cAMP responses in RGT cells expressing human mGlu3 receptor
Measurement: IC50 = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): C[C@@H](c1ccc(F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LYKJRGXYNJFYHT-USHQGOFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 268.31, ALogP 1.83, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2csc(C)c2C(=O)O)cc1
InChIKey: GGJKFCGFPZUTGH-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.38, ALogP 2.86, HBA 4, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)NC1CCCCC1
InChIKey: WPLYTRWMCWBZEN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 218.3, ALogP 3.14, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): C[C@@H](c1ccc(F)cc1Cl)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LGKWSRRJDUOTKJ-BTBCQHECSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.75, ALogP 2.48, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound was tested for its inhibitory activity against cathepsin B
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): O=C(O)c1ccccc1C(=O)NCCO/C(S)=N\c1ccc(I)cc1
InChIKey: WFKJIKUXIOTYAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 mutant reverse transcriptase (K103N+Y181C)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.29, ALogP 3.35, HBA 4, HBD 3, PSA 87.99, QED 0.2
Compound (SMILES): C[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: BQVZICWQBFTOJX-DJBRRKJBSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Evaluation of the functional effect on cAMP responses in RGT cells expressing human mGlu3 receptor
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CN1C(=O)CC[C@@H]1c1cccnc1
InChIKey: UIKROCXWUNQSPJ-SECBINFHSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): C[C@@H](c1ccc(S(C)(=O)=O)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LTMVOUKRDKXQBS-NPLJWMOXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.41, ALogP 1.09, HBA 4, HBD 1, PSA 80.47, QED 0.9
Compound (SMILES): O=C(O)CCSc1nc2ccccc2s1
InChIKey: DXSBAOMLHPFLMW-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 6826 nM (pChEMBL 5.170000076293945)
Descriptors: MW 239.32, ALogP 2.86, HBA 4, HBD 1, PSA 50.19, QED 0.83
Compound (SMILES): COc1ccc(C(=O)NC/C=C/CN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: KQBYIQCEQDXZFW-NSCUHMNNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.37, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CSc1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: DCFFFJMUDLIOMX-NPLJWMOXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 296.41, ALogP 2.41, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): COc1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: SGORFKSXPNWXOK-NPLJWMOXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.34, ALogP 1.7, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ACKJXXOVSOCBPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membranes by liquid scintillation spectrometry
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 578.81, ALogP 6.51, HBA 6, HBD 2, PSA 73.39, QED 0.2
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: CMMZKVKOFJCEBC-VHJJOGJUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.32, ALogP 1.69, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): C[C@@H](c1ccccc1F)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: YIKBAOPIPKKWNF-JMHMRROLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 268.31, ALogP 1.83, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: UHTBTQXKSDOFPM-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 394.45, ALogP 2.53, HBA 5, HBD 2, PSA 100.79, QED 0.69
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: QZSREUCSURXFLY-WAMOPIEASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.41, ALogP 3.49, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(F)c(C)c1)N2
InChIKey: MMLRFWSQUZRITP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to rat cortex serotonin transporter 
Measurement: IC50 = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(CCCCC(=O)NNC(=O)COc1ccccc1)NNC(=O)COc1ccccc1
InChIKey: JRJOEGZZOWPWDI-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 442.47, ALogP 1, HBA 6, HBD 4, PSA 134.86, QED 0.3
Compound (SMILES): C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: NDSRVEVPEHGDQY-FWIHLOJWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 282.38, ALogP 1.54, HBA 3, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C=C(C)C
InChIKey: WBTMMKGCGSQAPB-LXTVHRRPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Effective concentration against neuraminidase of Influenza B virus B/Memphis strain
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 296.41, ALogP 1.93, HBA 3, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(I)cc1
InChIKey: CYYIBMGIJWXZEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 mutant reverse transcriptase (K103N+Y181C)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.27, ALogP 3.3, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCC4CCCO4)c(C(C)C)c23)c(F)cc1F
InChIKey: XYGDYCMPYIUPHS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human vascular endothelial growth factor receptor 2 (Flk-1)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 504.49, ALogP 3.89, HBA 9, HBD 3, PSA 128.11, QED 0.39
Compound (SMILES): C[C@@H](c1ccc(-c2ccccn2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: HXZHPJGWMUTRPF-IMEUVMEPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.4, ALogP 2.75, HBA 3, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C=C(F)F
InChIKey: DGBVAGDUQYFDPL-MEWQQHAOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Effective concentration against neuraminidase of Influenza B virus B/Memphis strain
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.34, ALogP 1.75, HBA 3, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: DSBPVMDUESDKNK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human cyclin-dependent kinase 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.41, ALogP 3.52, HBA 9, HBD 2, PSA 119.47, QED 0.43
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: NHVNXKFIZYSCEB-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV 1 reverse transcriptase assessed as incorporation of dTMP by burst assay using RNA/DNA Primer/Template combination
Measurement: Kd = 67100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 482.17, ALogP -1.16, HBA 11, HBD 6, PSA 244.14, QED 0.24
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3nc[nH]n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: KIRWCPRGFOIQRZ-CNWLADHASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.47, ALogP 3.14, HBA 4, HBD 2, PSA 87.9, QED 0.7
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3noc(C4CC4)n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LIVBJUSIQVANEH-CGTVCRRMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.51, ALogP 4.28, HBA 5, HBD 1, PSA 85.25, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2cncnc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: PJWPCNTZTSZEMM-BZJVTDFFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.39, ALogP 2.14, HBA 4, HBD 1, PSA 72.11, QED 0.93
Compound (SMILES): COc1ccc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: DDBYMJWMCRHQKD-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.44, ALogP 3.36, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to rat cortex serotonin transporter 
Measurement: IC50 = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1c[nH]cn1
InChIKey: QCTJQJCCKGQBRZ-CIQGVGRVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Effective concentration against neuraminidase of Influenza B virus B/Memphis strain
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 308.38, ALogP 0.86, HBA 4, HBD 4, PSA 107.11, QED 0.62
Compound (SMILES): CC(=O)Oc1ccc2c(c1)[C@@]1(C)CCCC(C)(C(=O)OC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(OC(C)=O)ccc5CC[C@@H]34)[C@@H]1CC2
InChIKey: OUJQRQRBNRGQTC-PWAHEJKMSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration for cofactor association with recombinant liver X receptor-beta
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 614.78, ALogP 7.33, HBA 7, HBD 0, PSA 95.97, QED 0.2
Compound (SMILES): C/C=C/[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: NDSRVEVPEHGDQY-XFORJOMPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Effective concentration against neuraminidase of Influenza B virus B/Memphis strain
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 282.38, ALogP 1.54, HBA 3, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): C=C[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: PHVNBKLWNINRKE-YVECIDJPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Effective concentration against neuraminidase of Influenza B virus B/Memphis strain
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 268.36, ALogP 1.15, HBA 3, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4ncc(C)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: STINDBVFOPRZHE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory concentration against human cytochrome P450 2C9
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 442.43, ALogP 4.13, HBA 8, HBD 2, PSA 106.58, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): CC1(COC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: SYOKLRCUKUPRMN-ZFHJGKNLSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration against liver X receptor-beta in HEK293 cell transactivation assay
Measurement: EC50 ~ 100 nM (pChEMBL 7)
Descriptors: MW 516.72, ALogP 7.36, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): Oc1cccc(-c2ccc3cc(O)ccc3c2)c1
InChIKey: VHWBXEUHUQDHDH-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): C[C@@H](c1ccc(-c2nccs2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: NIVDLYVXDKXSJN-XERWJBQOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.43, ALogP 2.81, HBA 4, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(C(N)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: QZACLEXBVGBUKW-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 369.44, ALogP 2.45, HBA 3, HBD 2, PSA 89.42, QED 0.85
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): COC(=O)C1C2CCC(CC1c1cccc(F)c1)N2
InChIKey: CKYDEMLAGYDNBA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to rat cortex serotonin transporter 
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 263.31, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3nnco3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: BUKGSAOESUCUJX-CNWLADHASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 394.45, ALogP 3.4, HBA 5, HBD 1, PSA 85.25, QED 0.72
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3n[nH]c(O)n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: XNBFCLMZUIVXFO-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 409.46, ALogP 2.85, HBA 5, HBD 3, PSA 108.13, QED 0.6
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3c[nH]c(O)n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OLLHCEDYEKTRMD-YAKSYVJYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 408.48, ALogP 3.45, HBA 4, HBD 3, PSA 95.24, QED 0.6
Compound (SMILES): C[C@@H](c1ccc(-c2ccncc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: RQSBRPGNWHJRQL-QVVOIHHZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.4, ALogP 2.75, HBA 3, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(F)c(F)c1)N2
InChIKey: KULAZXNGMPXIEL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to rat cortex serotonin transporter 
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 281.3, ALogP 2.36, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(F)(F)S(C)(=O)=O)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: FAYFMVHYNQOQRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human cyclin-dependent kinase 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 557.49, ALogP 3.31, HBA 11, HBD 2, PSA 153.61, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: GZTFUVZVLYUPRG-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 337.42, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3noc(O)n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JBKHAQYLKBWMEJ-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.45, ALogP 3.11, HBA 6, HBD 2, PSA 105.48, QED 0.67
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCCCS(C)(=O)=O)c(C(C)C)c23)c(F)cc1F
InChIKey: ITQSJZWWFWDOKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human cyclin-dependent kinase 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 540.55, ALogP 3.15, HBA 10, HBD 3, PSA 153.02, QED 0.26
Compound (SMILES): C[C@@H](c1ccc(-c2cccnc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: RLEBURYONDFVNP-QVVOIHHZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.4, ALogP 2.75, HBA 3, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): Cc1ccc2ccccc2n1
InChIKey: SMUQFGGVLNAIOZ-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 143.19, ALogP 2.54, HBA 1, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(F)F)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: BPXQYAXTDCQZHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human cyclin-dependent kinase 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.39, ALogP 4.15, HBA 9, HBD 2, PSA 119.47, QED 0.3
Compound (SMILES): Oc1ccc(-c2ccc3c(O)cccc3c2)cc1
InChIKey: MBESMLNJQCOTRU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(S(N)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: DGFBBGIFRRKIJD-CUEJGGQRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.5, ALogP 2, HBA 4, HBD 2, PSA 106.49, QED 0.79
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(NS(=O)(=O)C(F)(F)F)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: GUEILEGXZLWVLM-CUEJGGQRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 473.49, ALogP 3.62, HBA 4, HBD 2, PSA 92.5, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: XNXIDAQEHBDYRO-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.41, ALogP 4.37, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1cscn1
InChIKey: PKXFNEPZMSDNQP-CIQGVGRVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Effective concentration against neuraminidase of Influenza B virus B/Memphis strain
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 325.43, ALogP 1.59, HBA 5, HBD 3, PSA 91.32, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1nccs1
InChIKey: DMMOSNCHCAZGNV-YVECIDJPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Effective concentration against neuraminidase of Influenza B virus B/Memphis strain
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 325.43, ALogP 1.59, HBA 5, HBD 3, PSA 91.32, QED 0.74
Compound (SMILES): CC1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: ASTLYMNMTDERKI-IMUKZWIGSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration for cofactor association with recombinant liver X receptor-beta
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 529.72, ALogP 6.46, HBA 4, HBD 3, PSA 86.63, QED 0.39
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-n3cnnn3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SLNKZGVDKYFRBU-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.45, ALogP 2.33, HBA 6, HBD 1, PSA 89.93, QED 0.72