lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: BZINCELAFWBTSO-BEPZPMMKSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 5000.35 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1016.16
Compound (SMILES): N[C@@](CC1CCC1)(C(=O)O)C1C[C@@H]1C(=O)O
InChIKey: FRMQZSOWTABKHV-MUWNOXIOSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.26, ALogP 0.68, HBA 3, HBD 3, PSA 100.62, QED 0.64
Compound (SMILES): CCCCCCCC(=O)Nc1ccccc1SSc1ccccc1NC(=O)CCCCCCC
InChIKey: JELQFSUTLXDEPR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in human plasma
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 500.77, ALogP 9.08, HBA 4, HBD 2, PSA 58.2, QED 0.17
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2[nH]c3ccccc3c21
InChIKey: OZMFVKDFRHXPOM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for the inhibition of [3H]spiperone binding to striatal membrane Dopamine receptor D2
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 404.49, ALogP 4.65, HBA 3, HBD 1, PSA 53.17, QED 0.64
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(Cc3ccccc3)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: NUQFHKRIDTWCJR-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 542.66, ALogP 4.12, HBA 5, HBD 2, PSA 116.79, QED 0.24
Compound (SMILES): C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: WVVSZNPYNCNODU-XTQGRXLLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.41, ALogP 1.53, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): COC(=O)C1C2CCC(C[C@H]1c1ccc(N)cc1)N2C
InChIKey: NFYQZRCMOMKICY-IBLUKRHDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter in rat striatal membranes.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 274.36, ALogP 2.01, HBA 4, HBD 1, PSA 55.56, QED 0.66
Compound (SMILES): C[C@@H]1[C@@H](O)CC[C@]2(C)CNCC[C@@H]12
InChIKey: BVXSUBIQNBZFNG-XWLWVQCSSA-N
Target: Sterol-8,7-isomerase (SINGLE PROTEIN), Zea mays
UniProt: Q2TU57
Assay: Inhibition of Zea mays (maize) delta8,delta7-sterol isomerase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 183.29, ALogP 1.39, HBA 2, HBD 2, PSA 32.26, QED 0.59
Compound (SMILES): O=C1C[C@H](O)CC(CC[C@@H]2CC[C@H]3CCCC[C@@H]3C2)O1
InChIKey: REOFYIFLGXWQNX-OWVXKZQJSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against HMG CoA reductase
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 280.41, ALogP 3.44, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)O
InChIKey: MVLOLVMWPRFRPM-LCGYDWCSSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 328.1 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1044.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)O
InChIKey: BDHDGLGXVMBJMB-WCRFKVOASA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 666.81 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1110.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: NMIRXLCSMKPIML-DORKBLOSSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1040.26
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: GPRYNEVVYGKHQU-VIISBXLLSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 187.93 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1134.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ZHJOJRFTWIQMFI-WNQKPCOESA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 207.97 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1131.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: BLEZYVGGTWZGPY-YDTVLPSFSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 214.78 nM (pChEMBL 6.670000076293945)
Descriptors: MW 946.07, ALogP -2.16, HBA 13, HBD 11, PSA 356.3, QED 0.05
Compound (SMILES): c1ccc(Cn2cncc2C2CC2)cc1
InChIKey: CLOMRRFEJDGMBE-UHFFFAOYSA-N
Target: Camphor 5-monooxygenase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P00183
Assay: Inhibition of L244A mutant cytochrome P450cam expressed in Escherichia coli
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 198.27, ALogP 2.81, HBA 2, HBD 0, PSA 17.82, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
InChIKey: URZNSEWPQRLLLE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 499.57, ALogP 1.01, HBA 8, HBD 2, PSA 142.55, QED 0.42
Compound (SMILES): O=C(O)CCCCCNC(=O)c1ccccc1
InChIKey: LFCIOBCYMAQQBT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 235.28, ALogP 2.06, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C
InChIKey: DAVWXKOFNUEZKQ-ZTMCFKFMSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 847.23 nM (pChEMBL 6.070000171661377)
Descriptors: MW 940.24, ALogP 0.83, HBA 11, HBD 11, PSA 316.35, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)CC
InChIKey: OGXCBGJXMJIZOH-UCYCYCQTSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 898.16, ALogP -0.19, HBA 11, HBD 11, PSA 316.35, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: CTDCZOWNIMLLBJ-LFDQERTASA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 1352.07 nM (pChEMBL 5.869999885559082)
Descriptors: MW 944.25, ALogP 0.15, HBA 12, HBD 11, PSA 316.35, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: RUONLOVNAFZSDS-KTSYBKKMSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 44.98 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1030.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)C(C)C
InChIKey: POVNCJSPYFCWJR-USZUGGBUSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 974.12, ALogP -1.53, HBA 13, HBD 11, PSA 356.3, QED 0.05
Compound (SMILES): CN1CC[C@]23c4c5ccc(NCc6ccccc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: IYILOENZYSJADU-UPQYSNQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to displace radioligand [3H]DAMGO on Opioid receptor mu 1 in guinea pig membranes.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 374.48, ALogP 3.1, HBA 4, HBD 2, PSA 44.73, QED 0.81
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccccc1)[C@H](OC(=O)c1ccccc1)C2
InChIKey: RLATZNIHDCUZGM-KZJURKFRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter in rat striatal membranes.
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 365.43, ALogP 3.3, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
InChIKey: IFUFBKYZHPAPTH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 471.51, ALogP 0.23, HBA 8, HBD 2, PSA 142.55, QED 0.43
Compound (SMILES): O=c1ccc2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2o1
InChIKey: MULLDMIPFVHJIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was measured for the inhibition of [3H]8-OH-DPAT binding to rat hippocampus membrane (5-HT1A receptor)
Measurement: Ki = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 364.45, ALogP 3.38, HBA 5, HBD 0, PSA 45.92, QED 0.5
Compound (SMILES): Cc1c(C)c2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2oc1=O
InChIKey: LNAQGJPALKPMLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was measured for the inhibition of [3H]8-OH-DPAT binding to rat hippocampus membrane (5-HT1A receptor)
Measurement: Ki = 5.31 nM (pChEMBL 8.279999732971191)
Descriptors: MW 392.5, ALogP 4, HBA 5, HBD 0, PSA 45.92, QED 0.47
Compound (SMILES): Cc1ccc2[nH]cc(CCN)c2c1
InChIKey: PYOUAIQXJALPKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 174.25, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OC)[C@@H](C)CC
InChIKey: NLPPRRJKDBDTOU-IJUROPLJSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 142.89 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1074.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FUUJTYKHUZEBTJ-WQWUCXLKSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 73.96 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1092.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)O
InChIKey: GKTJRJWZQGXMKR-ZUDSCCCBSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 76.03 nM (pChEMBL 7.119999885559082)
Descriptors: MW 943.07, ALogP -5.68, HBA 14, HBD 14, PSA 445.62, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)O
InChIKey: SRMBBGRVJWPPGM-ZAMDTIOZSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1044.33
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: BLFPLYPKXZMBKM-QYGXBZFQSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 112.98 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1005.14
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CC(C)(C)CN(S(=O)(=O)c3ccc(OCCCC)cc3)C2C(=O)NO)cc1
InChIKey: NWAZOLPVSMLDTN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 2322 nM (pChEMBL 5.630000114440918)
Descriptors: MW 597.76, ALogP 3.6, HBA 8, HBD 2, PSA 142.55, QED 0.2
Compound (SMILES): CCCc1nc(O)c(C#N)c2c1CCCC2
InChIKey: BTCVFONGAMKUGE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 216.28, ALogP 2.49, HBA 3, HBD 1, PSA 56.91, QED 0.83
Compound (SMILES): Cc1cc2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2oc1=O
InChIKey: GKYBNMJPQSRWPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was measured for the inhibition of [3H]8-OH-DPAT binding to rat hippocampus membrane (5-HT1A receptor)
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 378.47, ALogP 3.69, HBA 5, HBD 0, PSA 45.92, QED 0.48
Compound (SMILES): N=C(N)c1cccc(CN2C[C@@H](NS(=O)(=O)c3ccc4ccccc4c3)CC2=O)c1
InChIKey: RULLJBUERODHGQ-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 422.51, ALogP 2.2, HBA 4, HBD 3, PSA 116.35, QED 0.42
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: LDJWHJQMWPYZLV-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 452.54, ALogP 2.21, HBA 5, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: SEVJOVQXGIFGQF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 386.45, ALogP 4.54, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: YADBBXNZWAKUJI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 370.45, ALogP 4.84, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): CNc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: KKYZBPZKVOKDDQ-LOMUYOJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to displace radioligand [3H]DAMGO on Opioid receptor mu 1 in guinea pig membranes.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 298.39, ALogP 1.53, HBA 4, HBD 2, PSA 44.73, QED 0.77
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H](Oc2c(F)c(Oc3cccc(C4=NCCN4C)c3)nc(Oc3cc(C(=N)N)ccc3O)c2F)CN1
InChIKey: AOOVDEATYRPCIJ-MOPGFXCFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 596.59, ALogP 3.3, HBA 11, HBD 4, PSA 164.61, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FSNWBNBOIFKJIP-IURJZUELSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 906.14, ALogP -0.25, HBA 11, HBD 11, PSA 324.8, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: XHIIRDXDQLRAKH-BNMZFGTOSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 100.93 nM (pChEMBL 7)
Descriptors: MW 1046.43
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: WYPKCURCMPRIRL-FSLKYBNLSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 133.35 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1155.43
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCCc1cccnc1
InChIKey: DMSCXFUGACMGTF-KRWDZBQOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62658
Assay: In vitro inhibition of rotamase activity of FK506 binding protein 12
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 358.48, ALogP 3.36, HBA 4, HBD 0, PSA 67.34, QED 0.5
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCCc1ccc(O)cc1
InChIKey: KSUABKWXHGYUQL-SFHVURJKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62658
Assay: In vitro inhibition of rotamase activity of FK506 binding protein 12
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 373.49, ALogP 3.67, HBA 4, HBD 1, PSA 74.68, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
InChIKey: BCWUIVYEXBBRHO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 485.54, ALogP 0.62, HBA 8, HBD 2, PSA 142.55, QED 0.43
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-CVSAEHQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter in rat striatal membranes.
Measurement: IC50 = 67700 nM (pChEMBL 4.170000076293945)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2)nc2ccccc2c1-c1ccccc1F
InChIKey: ZAQVSWUKWOBQNH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory activity against specific binding of [3H]-CB 34 to peripheral benzodiazepine receptor in rat cortical membranes was evaluated
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 370.43, ALogP 5.28, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): Cc1c(C(=O)N(Cc2ccccc2)Cc2ccccc2)nc2ccccc2c1-c1ccccc1
InChIKey: MGAJEXMKCNJRSE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory activity against specific binding of [3H]-CB 34 to peripheral benzodiazepine receptor in rat cortical membranes was evaluated
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.56, ALogP 7.05, HBA 2, HBD 0, PSA 33.2, QED 0.28
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1nc2ccccc2c(-c2ccccc2)c1CCl
InChIKey: CPSOCCUIKKZXMX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory activity against specific binding of [3H]-CB 34 to peripheral benzodiazepine receptor in rat cortical membranes was evaluated
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 400.91, ALogP 5.91, HBA 2, HBD 0, PSA 33.2, QED 0.39
Compound (SMILES): COc1ccc(C[C@@H](CO)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)cc1
InChIKey: REIDQXWDPZHENO-WNJJXGMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 613.76, ALogP 3.18, HBA 8, HBD 4, PSA 146.88, QED 0.2
Compound (SMILES): Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
InChIKey: HFTNQVUNFHPBGT-XCZPVHLTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 583.73, ALogP 3.17, HBA 7, HBD 4, PSA 137.65, QED 0.23
Compound (SMILES): Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CNCCO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
InChIKey: ZVRSUBLAUJDBCE-JDXGNMNLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 626.8, ALogP 2.76, HBA 8, HBD 5, PSA 149.68, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)C)C(C)C)C(=O)O
InChIKey: SZARJXBLXRVNMV-GCDRZFQESA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 14.29 nM (pChEMBL 7.840000152587891)
Descriptors: MW 902.15, ALogP 0.5, HBA 10, HBD 10, PSA 296.12, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)C(C)C
InChIKey: HTSYKFOIJPUCCV-PHBDXZLPSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 15.21 nM (pChEMBL 7.820000171661377)
Descriptors: MW 916.09, ALogP -1.37, HBA 12, HBD 10, PSA 319, QED 0.06
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: AIVSIPTYNHWBTO-DEOSSOPVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62658
Assay: In vitro inhibition of rotamase activity of FK506 binding protein 12
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 469.57, ALogP 5.83, HBA 3, HBD 0, PSA 54.45, QED 0.41
Compound (SMILES): C[C@H](Nc1cc(-c2oc(C3(O)CCN(C)CC3)nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: VCCLRUPEBNQCKO-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine phosphorylated His-Mitogen-activated protein kinase p38 alpha.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 472.56, ALogP 5.63, HBA 6, HBD 2, PSA 74.42, QED 0.38
Compound (SMILES): O=C(O)CC(O)(CSCCCCCCc1c(Cl)cc(Cl)cc1-c1ccccc1)C(=O)O
InChIKey: QDBZMJQEJRXJKZ-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibition of recombinant ATP-Citrate Lyase activity as maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 485.43, ALogP 5.79, HBA 4, HBD 3, PSA 94.83, QED 0.31
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccncc4)cc3)C2=O)c1
InChIKey: JYJBKTYIKVXOEX-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 449.54, ALogP 2.11, HBA 5, HBD 3, PSA 129.24, QED 0.38
Compound (SMILES): Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@@H](Cc2ccccc2)CN2CCCCC2)C(=O)N2CCC(CCF)CC2)cc1
InChIKey: IIVHKZFYEZFCGO-WEZIJMHWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 650.86, ALogP 4.66, HBA 7, HBD 3, PSA 120.66, QED 0.22
Compound (SMILES): CCCNc1nc(-c2ccccc2)nc2ccccc12
InChIKey: WOHQWGSKCUWFGL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 263.34, ALogP 4.12, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCCN(CCC)C1COc2ccc3nc(N)sc3c2C1
InChIKey: DSJQTHADLDMTRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: in vitro binding affinity was determined on human Dopamine receptor D2L expressed in chinese hamster ovary(CHO) K-1 cells using [3H]-0437 as radioligand.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 305.45, ALogP 3.3, HBA 5, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSCc2ccc(Cl)cc2)c1O
InChIKey: LSTSYXGQPRASQW-MKMNVTDBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 388.88, ALogP 3.88, HBA 5, HBD 2, PSA 96.34, QED 0.55
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cccnc1
InChIKey: VLOHMAQWBNIHQH-KPKJPENVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 2.12, HBA 4, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)nc1
InChIKey: GOJWRHCDABBPFH-IZZDOVSWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.8, ALogP 2.77, HBA 4, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccccn1
InChIKey: SKLGDOLOUGYSCJ-DHZHZOJOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 284.36, ALogP 2.12, HBA 4, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): Clc1ccc(-c2c[nH]c(-c3cc4ccccc4cn3)n2)cc1Cl
InChIKey: FWGUHPYSEBGSIU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 4769 nM (pChEMBL 5.320000171661377)
Descriptors: MW 340.21, ALogP 5.6, HBA 2, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): FC(F)(F)Oc1ccc(-c2c[nH]c(-c3cccnc3)n2)cc1
InChIKey: QFUHQTVKGNOKSY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 305.26, ALogP 4.04, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): C[C@H](Nc1cc(-c2sc(C3(O)CCN(C)CC3)nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: RITXYPWPIMALLO-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine phosphorylated His-Mitogen-activated protein kinase p38 alpha.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.63, ALogP 6.1, HBA 6, HBD 2, PSA 61.28, QED 0.34
Compound (SMILES): N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccsc1-3
InChIKey: OJYCCGFKNFUHFD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 330.37 nM (pChEMBL 6.480000019073486)
Descriptors: MW 279.32, ALogP 3.26, HBA 3, HBD 2, PSA 68.68, QED 0.66
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccn4)s3)C2=O)c1
InChIKey: YYBTWQPBNZCADF-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 455.57, ALogP 2.17, HBA 6, HBD 3, PSA 129.24, QED 0.37
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2sccc2N1
InChIKey: IUCQPIROBHBEID-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 399.94 nM (pChEMBL 6.400000095367432)
Descriptors: MW 288.76, ALogP 4.04, HBA 2, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): Cn1ccnc1-c1ccc(S(=O)(=O)N[C@H]2CCN(Cc3cccc(C(=N)N)c3)C2=O)cc1
InChIKey: OIUQBFUDCXVJLM-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 452.54, ALogP 1.45, HBA 6, HBD 3, PSA 134.17, QED 0.37
Compound (SMILES): Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@@H](Cc2ccccc2)CN2CCOCC2)C(=O)N2CCC(CCF)CC2)cc1
InChIKey: WDGJSLVWUQWGTB-CDZUIXILSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 652.84, ALogP 3.51, HBA 8, HBD 3, PSA 129.89, QED 0.23
Compound (SMILES): O=C(CCCCc1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: APZYKUZPJCQGPP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.38, ALogP 3.14, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)N1CCOCC1
InChIKey: YGGASQPEKIGCKJ-DUXPYHPUSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.28, ALogP 1.29, HBA 4, HBD 0, PSA 48, QED 0.75
Compound (SMILES): OCCCCCNc1nc(-c2ccccc2)nc2ccccc12
InChIKey: BXDGNQTTWCCELD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 307.4, ALogP 3.87, HBA 4, HBD 2, PSA 58.04, QED 0.65
Compound (SMILES): CCOC(=O)CCCNc1nc(-c2ccccc2)nc2ccccc12
InChIKey: SGHLOCCJNIPVCW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 335.41, ALogP 4.05, HBA 5, HBD 1, PSA 64.11, QED 0.52
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3[nH]2)c1O
InChIKey: KDPPKUHLJVHJSQ-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 380.43, ALogP 2.96, HBA 6, HBD 3, PSA 125.02, QED 0.34
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3o2)c1O
InChIKey: DAXNLYJBKOOJIV-WUXMJOGZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 381.41, ALogP 3.23, HBA 7, HBD 2, PSA 122.37, QED 0.38
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccc(C)cc2)c1O
InChIKey: PIEHGIDXVHAXHW-VGOFMYFVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 354.43, ALogP 3.39, HBA 5, HBD 2, PSA 96.34, QED 0.47
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccc3ccccc3c2)c1O
InChIKey: PWAFUGMDLMAVBQ-CAOOACKPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 390.46, ALogP 4.24, HBA 5, HBD 2, PSA 96.34, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc(-c2c[nH]c(-c3cccnc3)n2)cc1
InChIKey: LBXGLKKBCWDFLN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 289.26, ALogP 4.16, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): N=C(N)c1cccc(Cn2cc(CCc3ccc4ccccc4c3)c3ccccc32)c1
InChIKey: GFUUBFXNUSKZLY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.53, ALogP 5.91, HBA 2, HBD 2, PSA 54.8, QED 0.27
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccsc1-3
InChIKey: IGVYXSVOVAENJU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 1300.17 nM (pChEMBL 5.889999866485596)
Descriptors: MW 268.34, ALogP 3.7, HBA 2, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: QXDPDRKJQSXYJX-CLIDIZERSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 46.99 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1051.27
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cc[n+]([O-])cc4)cc3)C2=O)c1
InChIKey: SZEXFVUBNSFXHR-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 465.54, ALogP 1.35, HBA 5, HBD 3, PSA 143.29, QED 0.21
Compound (SMILES): O=C(O)CC(O)(CSCCCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: PZFBSIOCPUZCDA-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH.
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 423.36, ALogP 4.51, HBA 4, HBD 3, PSA 94.83, QED 0.4
Compound (SMILES): CC1(C(=O)Nc2ccccc2SC(=O)Cc2ccccc2)CCCCC1
InChIKey: VXWJWSKNEOIMLR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in human plasma
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 367.51, ALogP 5.46, HBA 3, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): CN1CCN(C(=O)/C=C/C=C/c2ccc3c(c2)OCO3)CC1
InChIKey: BAIPTFNICURJIB-ZUVMSYQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 300.36, ALogP 1.76, HBA 4, HBD 0, PSA 42.01, QED 0.63
Compound (SMILES): CC1(C)OC(/C=C/COc2ccc3ccc(=O)oc3c2)=CC1=O
InChIKey: BAELQMYRLYWOLC-ONEGZZNKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibitory potency against Monoamine oxidase A
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 312.32, ALogP 2.99, HBA 5, HBD 0, PSA 65.74, QED 0.81
Compound (SMILES): O=C(C(=O)N1CCC[C@H]1C(=O)CCCCc1ccccc1)c1ccccc1
InChIKey: VXFYDWSHWCLBBZ-FQEVSTJZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62658
Assay: In vitro inhibition of rotamase activity of FK506 binding protein 12
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 3.84, HBA 3, HBD 0, PSA 54.45, QED 0.41
Compound (SMILES): c1ccc(COc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: VVSSHGXQLCSRQK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 312.37, ALogP 4.88, HBA 3, HBD 0, PSA 35.01, QED 0.54
Compound (SMILES): NC/C=C/c1c[nH]cn1
InChIKey: CGEIRZFOBXDGLI-OWOJBTEDSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Tested for ability to competitively inhibit hog kidney diamine oxidase (DAO) in a spectrometric assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 123.16, ALogP 0.38, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1ccccc1
InChIKey: BOWXEPIUZVMXHM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.43, ALogP 4.53, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): Cc1cc2ccc(OC/C=C/C3=CC(=O)C(C)(C)O3)cc2oc1=O
InChIKey: CHXMFWDKTPCGAG-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibitory potency against Monoamine oxidase A
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 326.35, ALogP 3.3, HBA 5, HBD 0, PSA 65.74, QED 0.81
Compound (SMILES): CN1CC[C@]23c4c5ccc(N)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: PZLCJJYWLQBTCE-UBMAESPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to displace radioligand [3H]DAMGO on Opioid receptor mu 1 in guinea pig membranes.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 284.36, ALogP 1.07, HBA 4, HBD 2, PSA 58.72, QED 0.55
Compound (SMILES): c1ccc(-c2csc(-c3cccnc3)n2)cc1
InChIKey: JDMNBLHGHILQCV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.32, ALogP 3.87, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): N=C(N)c1cccc(CN2C[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1
InChIKey: DSAACCSCPZOISO-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 1.81, HBA 4, HBD 3, PSA 116.35, QED 0.33
Compound (SMILES): CCCCCCCCCCCC(=S)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIKey: KEOYGWMFSCQWJY-VVSUKSJXSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase enzyme obtained from rat liver
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 381.67, ALogP 6.35, HBA 2, HBD 1, PSA 23.47, QED 0.35
Compound (SMILES): CC1(C(=O)Nc2ccccc2S)CCCCC1
InChIKey: LRWUYINHKRXNQH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in human plasma
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 249.38, ALogP 3.88, HBA 2, HBD 2, PSA 29.1, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)O
InChIKey: HDAQKATVNDEPHX-JOXZBDCSSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 308.32 nM (pChEMBL 6.510000228881836)
Descriptors: MW 798.98, ALogP -2.38, HBA 11, HBD 11, PSA 322.14, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: SSKPXHCCSRQUAV-UIVMNPESSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 384.59 nM (pChEMBL 6.420000076293945)
Descriptors: MW 963.1, ALogP -2.96, HBA 13, HBD 13, PSA 396.74, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)O
InChIKey: NUVATXMZYXHFBD-ALGMYPNLSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 915.11, ALogP -3.87, HBA 14, HBD 14, PSA 367.89, QED 0.04