lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)O
InChIKey: HJGRLCHIHYBKBJ-PZZKTYJJSA-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 = 454.99 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1032.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(C)C)C(C)C)C(=O)O
InChIKey: OMTHLAIHYSECJL-CNFHNFSSSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 944.23, ALogP 1.67, HBA 10, HBD 10, PSA 296.12, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: AHOKKYCUWBLDST-QYULHYBRSA-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 = 33.27 nM (pChEMBL 7.480000019073486)
Descriptors: MW 995.23, ALogP -0.33, HBA 12, HBD 12, PSA 342.37, QED 0.04
Compound (SMILES): C[n+]1ccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2)cc1
InChIKey: IRSGJYQJVWYIOI-QFIPXVFZSA-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 464.57, ALogP 1.54, HBA 4, HBD 3, PSA 120.23, QED 0.28
Compound (SMILES): Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1
InChIKey: CEHQLKSLMFIHBF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5A
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 331.81, ALogP 5.69, HBA 3, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): O=C(C(=O)N1CCC[C@H]1C(=O)CCCCc1ccccc1)C1CCCCC1
InChIKey: ODAZBZGOTQMIEQ-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 369.51, ALogP 4.11, HBA 3, HBD 0, PSA 54.45, QED 0.51
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCCc1ccccc1
InChIKey: CTLASCJYROVJFB-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.49, ALogP 3.96, HBA 3, HBD 0, PSA 54.45, QED 0.5
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSCCC(=O)O)c1O
InChIKey: YYMPEPWCZBKSOU-ONNFQVAWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.37, ALogP 1.5, HBA 6, HBD 3, PSA 133.64, QED 0.37
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(CSCC(=O)O)c1O
InChIKey: VUUXIIIZODMBCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 304.33, ALogP 2.15, HBA 6, HBD 2, PSA 114.34, QED 0.77
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccc(C(C)(C)C)cc4)ccc3N2CCC1=O
InChIKey: LGVUDKNFOFWHMU-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 389.5, ALogP 5.2, HBA 4, HBD 0, PSA 46.61, QED 0.52
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)CC2CNc3cccc(c32)N1C
InChIKey: JWVXPOMGWPAEAJ-GAKQDWLJSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of [3H]- PDBu binding to peptide C, rat brain PKC gamma
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 303.41, ALogP 1.54, HBA 4, HBD 3, PSA 64.6, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CO)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: OTWRDQWXTLPRFT-AKONPMPVSA-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 = 636.8 nM (pChEMBL 6.199999809265137)
Descriptors: MW 977.13, ALogP -3.99, HBA 14, HBD 13, PSA 391.11, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C
InChIKey: WBZIGHOOOJMPQE-MBZPSOJASA-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 = 111.17 nM (pChEMBL 6.949999809265137)
Descriptors: MW 916.2, ALogP -0.49, HBA 12, HBD 11, PSA 316.35, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChIKey: RRRWNVQAFQWACW-WIKDVRPQSA-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 756.9, ALogP -3.41, HBA 11, HBD 11, PSA 322.14, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)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)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: NZVOTGAIJMLBRN-YMCLICBTSA-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 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1109.27
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: XLNUFYWWDPBHOT-ZSGRDTBASA-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 = 39.99 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1030.19
Compound (SMILES): CC(C)CCCC1(C(=O)Nc2ccccc2S)CCCCC1
InChIKey: GMJSAMUQWIHSOJ-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 319.51, ALogP 5.69, HBA 2, HBD 2, PSA 29.1, QED 0.65
Compound (SMILES): CCCCCCC1(C(=O)Nc2ccccc2S)CCCCC1
InChIKey: UUKJFDHGCYVWEG-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 319.51, ALogP 5.83, HBA 2, HBD 2, PSA 29.1, QED 0.48
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCOCC1
InChIKey: BVFLEPVRTQXJQL-ZPUQHVIOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in tetracycline-stimulated HEK293 cells assessed as increase in intracellular calcium levels by fluorimetric assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.32, ALogP 1.84, HBA 4, HBD 0, PSA 48, QED 0.63
Compound (SMILES): Cc1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1N
InChIKey: KZSMXIPIEBXNOZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 285.39, ALogP 2.42, HBA 5, HBD 3, PSA 103.84, QED 0.74
Compound (SMILES): CCCCC(=O)[C@@H]1CCCN1C(=O)C(=O)C(C)(C)CC
InChIKey: OASVPLXLSUCYOV-LBPRGKRZSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.4, ALogP 2.74, HBA 3, HBD 0, PSA 54.45, QED 0.67
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccc(C)cc4)ccc3N2CCC1=O
InChIKey: GVRAYSMKJYQJNC-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 347.41, ALogP 4.21, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): COC(=O)c1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)cc1
InChIKey: GEOLEPILSGYBKH-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.42, ALogP 3.69, HBA 6, HBD 0, PSA 72.91, QED 0.59
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccncc1
InChIKey: MXIHUIGGQHQAKV-SDHOMARFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 501.59, ALogP 2.01, HBA 6, HBD 4, PSA 137.65, QED 0.35
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: IMJZNHLPSZYZKP-KCHLEUMXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 528.65, ALogP 2.34, HBA 5, HBD 4, PSA 124.76, QED 0.3
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc(-c2ccccc2)c2ccccc2c1
InChIKey: NVRIFXXLPBHJAS-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 351.45, ALogP 5.78, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)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: RFSPBRMXCKZIPG-NGVUDWDVSA-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 = 34.43 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1076.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(C)C)C(=O)O
InChIKey: DONZTCDLTFZGMF-UKTPXDMFSA-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 = 35.97 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1175.35
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)CC
InChIKey: PVAQIRQVEIJJCA-OMZQNYOSSA-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 = 39.99 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1017.19
Compound (SMILES): CCCc1cncn1C1CCCC1
InChIKey: NNAZOHYEIVCKTG-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 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 178.28, ALogP 2.95, HBA 2, HBD 0, PSA 17.82, QED 0.7
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)nc1
InChIKey: AOTADNCHLKUEAX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against TGF-beta type I receptor
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 312.38, ALogP 4.11, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Nc1cccc2c1nc(N)c1nn(-c3ccc(O)cc3)c(=O)n12
InChIKey: HGPGWKPULHQQMQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine brain membranes by [3H]CHA displacement.
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 308.3, ALogP 0.9, HBA 8, HBD 3, PSA 124.46, QED 0.45
Compound (SMILES): O=C(O)CCCSCCCCCCc1ccc(Cl)cc1Cl
InChIKey: MULKPOLTBSDJDV-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.32, ALogP 5.69, HBA 2, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): NS(=O)(=O)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WZCAMZHHVVWHBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II (hCA II)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 326.22, ALogP -0.14, HBA 4, HBD 2, PSA 106.33, QED 0.46
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)cc3)C2=O)c1
InChIKey: QDOKOMIPDDUZIT-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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)CN2CCCC2)C(=O)N2CCC(CCF)CC2)cc1
InChIKey: MOJFIQFTZVUDPP-CDZUIXILSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 636.84, ALogP 4.27, HBA 7, HBD 3, PSA 120.66, QED 0.23
Compound (SMILES): CCN(CC)C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
InChIKey: DIRFYWZRYBCEGE-CDZUIXILSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 638.85, ALogP 4.52, HBA 7, HBD 3, PSA 120.66, QED 0.2
Compound (SMILES): CCCCNC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
InChIKey: DPZAFRFZVOQGQT-CDZUIXILSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 638.85, ALogP 4.56, HBA 7, HBD 4, PSA 129.45, QED 0.13
Compound (SMILES): OCCN1CCN(C2Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: ZAYWFUSENFQTME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 408.37, ALogP 3.07, HBA 5, HBD 1, PSA 31.64, QED 0.85
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: JXJHGHFKBKHKHY-QKDODKLFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 514.63, ALogP 2.3, HBA 5, HBD 4, PSA 124.76, QED 0.33
Compound (SMILES): N#C/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2
InChIKey: MVWNPTRDUDXOPY-OWOJBTEDSA-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 367.33, ALogP 4.89, HBA 2, HBD 2, PSA 68.68, QED 0.6
Compound (SMILES): c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1
InChIKey: FHHCKYIBYRNHOZ-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88420
Assay: Inhibition of rat NaV1.6-mediated current expressed in human HEK293 cells by patch clamp assay
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 220.28, ALogP 3.74, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): c1cncc(-c2nc(C3CCCCC3)c[nH]2)c1
InChIKey: HSNIPLAHMYNOOH-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 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 227.31, ALogP 3.52, HBA 2, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(C#CC3(O)CCCCC3)ccc2N1
InChIKey: KDNLNRGFWZEMNV-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 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.45, ALogP 5.4, HBA 2, HBD 3, PSA 65.12, QED 0.41
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1
InChIKey: RNTPEWHLIMLKSF-GSDHBNRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 500.6, ALogP 2.62, HBA 5, HBD 4, PSA 124.76, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C
InChIKey: SMIBHKLUTJOFKT-LGCYAGPKSA-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 = 217.27 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1204.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: IPYAAVSHSJXOJH-OZVCGLMDSA-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 = 193.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 872.1, ALogP -1.85, HBA 12, HBD 11, PSA 307.56, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)C(C)C
InChIKey: CZYYEBNLGGQTMO-SWCPYOTRSA-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 = 333.43 nM (pChEMBL 6.480000019073486)
Descriptors: MW 871.09, ALogP -2.14, HBA 12, HBD 12, PSA 342.37, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)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: GNHAGMDVBNZBRM-UAVVIPHFSA-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 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 980.13, ALogP -1.08, HBA 13, HBD 11, PSA 339.23, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: KHEAOXMYFAQTDU-JTZFLWRISA-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 = 33.04 nM (pChEMBL 7.480000019073486)
Descriptors: MW 922.05, ALogP -3.91, HBA 14, HBD 13, PSA 368.25, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)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: UOXHWLIDRFUYQR-LXEUOZHNSA-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 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 932.09, ALogP -2.4, HBA 13, HBD 11, PSA 339.23, QED 0.05
Compound (SMILES): CC(C)Cc1cncn1CC1CC1
InChIKey: KGUCLLVDDSQJTC-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 = 10100 nM (pChEMBL 5)
Descriptors: MW 178.28, ALogP 2.49, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc(C(=N)N)o4)C3=O)cc2c1
InChIKey: OODSQNRIURIMMO-SFHVURJKSA-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 442.5, ALogP 1.8, HBA 6, HBD 3, PSA 138.72, QED 0.38
Compound (SMILES): Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@@H](Cc2ccccc2)CN2CCC(O)CC2)C(=O)N2CCC(CCF)CC2)cc1
InChIKey: CNEDXKVUXMBJFP-DITALETJSA-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 666.86, ALogP 3.63, HBA 8, HBD 4, PSA 140.89, QED 0.19
Compound (SMILES): COCCN(CCOC)C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
InChIKey: XCPUBZITAKSQCH-TWJUONSBSA-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 698.91, ALogP 3.77, HBA 9, HBD 3, PSA 139.12, QED 0.15
Compound (SMILES): O=C(O)CC(O)(CCCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: GCXDVRLDAYCIEZ-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 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 377.26, ALogP 4.17, HBA 3, HBD 3, PSA 94.83, QED 0.5
Compound (SMILES): O=C(O)CC(O)(CCCCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: DWDZPBYZECADBQ-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 391.29, ALogP 4.56, HBA 3, HBD 3, PSA 94.83, QED 0.45
Compound (SMILES): O=C(O)CC(O)(CSCCCCCCc1ccccc1[N+](=O)[O-])C(=O)O
InChIKey: FTSYRALACFTMTN-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 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 385.44, ALogP 2.72, HBA 6, HBD 3, PSA 137.97, QED 0.27
Compound (SMILES): COc1ccc(CC(C)(C)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: JHWLJQGKPKFKOZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ncccc2c1
InChIKey: NMHRYPDIQPXOOQ-ZXRKZBAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 72.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 551.65, ALogP 3.17, HBA 6, HBD 4, PSA 137.65, QED 0.25
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2ncccc12
InChIKey: ZLDSURZGXXZSFE-FMYROPPKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 4.07 nM (pChEMBL 8.390000343322754)
Descriptors: MW 551.65, ALogP 3.17, HBA 6, HBD 4, PSA 137.65, QED 0.25
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cnc2ccccc2c1
InChIKey: RJEBRRIKWARPIG-ZXRKZBAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 551.65, ALogP 3.17, HBA 6, HBD 4, PSA 137.65, QED 0.25
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2sccc2N1
InChIKey: XLKHCIUFNPNLIE-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 = 119.95 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.21, ALogP 4.15, HBA 2, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): N=C(N)c1cccc(CN2CCCC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1
InChIKey: SAVBBWVDUPDZIX-QFIPXVFZSA-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 450.56, ALogP 2.98, HBA 4, HBD 3, PSA 116.35, QED 0.4
Compound (SMILES): CCN1CCN(C2Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: PHGLWACKDGVPPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 392.37, ALogP 4.09, HBA 4, HBD 0, PSA 11.41, QED 0.76
Compound (SMILES): Clc1ccc(-c2c[nH]c(-c3cnccn3)n2)cc1Cl
InChIKey: CMEHRLHRMYKQPR-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 291.14, ALogP 3.84, HBA 3, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2sccc2N1
InChIKey: JGUFJEKPASVZIJ-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 = 34.99 nM (pChEMBL 7.460000038146973)
Descriptors: MW 299.31, ALogP 3.3, HBA 4, HBD 2, PSA 88.03, QED 0.53
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OCc3ccccc3)cc2)c1)C(=O)O
InChIKey: CPLPFRIANJZOGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 447.53, ALogP 4.86, HBA 4, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4coc(C(=N)N)c4)C3=O)cc2c1
InChIKey: NPVHSOLYCMHBCC-SFHVURJKSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 442.5, ALogP 1.8, HBA 6, HBD 3, PSA 138.72, QED 0.38
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIKey: OWFIAWKTJCQSOV-CWBXHPNXSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase enzyme obtained from rat liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.68, ALogP 5.36, HBA 3, HBD 1, PSA 57.61, QED 0.44
Compound (SMILES): Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](COCCO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
InChIKey: FNIYQHSWDRRAPP-JDXGNMNLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 627.78, ALogP 3.18, HBA 8, HBD 4, PSA 146.88, QED 0.14
Compound (SMILES): CCC1CCN(C(=O)[C@H](Cc2ccc(N)cc2)NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)CC1
InChIKey: FWEGZZPWSOERRO-XCZPVHLTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 565.74, ALogP 3.22, HBA 7, HBD 4, PSA 137.65, QED 0.25
Compound (SMILES): CCC(CC)(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: LXXITATZEVSASZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 437.46, ALogP 5.08, HBA 3, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): C=C(C)n1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2
InChIKey: DNSWZASMEZRNSZ-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 = 3999.45 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.25, ALogP 5.06, HBA 2, HBD 1, PSA 34.03, QED 0.64
Compound (SMILES): O=C(O)C[C@](O)(C(=O)O)[C@@H](O)CCCCCCCc1ccc(Cl)cc1Cl
InChIKey: SBYQDTKOUSIXDD-MAUKXSAKSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 407.29, ALogP 3.53, HBA 4, HBD 4, PSA 115.06, QED 0.39
Compound (SMILES): Clc1ccc(-c2c[nH]c(-c3nccc4ccccc34)n2)cc1Cl
InChIKey: CMKIJASLASXGTK-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 340.21, ALogP 5.6, HBA 2, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): Clc1ccc(-c2c[nH]c(-c3cnc4ccccc4c3)n2)cc1Cl
InChIKey: BEGDZSOACPTIDW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.21, ALogP 5.6, HBA 2, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): Cc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: UTXPSGMYCUYMHQ-NRFANRHFSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 436.54, ALogP 2.51, HBA 4, HBD 3, PSA 116.35, QED 0.41
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCn1cc(-c2ccccc2)c2cc(Cl)ccc21)C(=O)O
InChIKey: PYGTWHSSQGBVEC-CLOONOSVSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 473.95, ALogP 4.56, HBA 5, HBD 4, PSA 119.99, QED 0.29
Compound (SMILES): CSCC[C@H](N)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)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: JOTSKNNYTFZWAX-RNJWNMFESA-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 = 462.38 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1047.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: INHPRAVSPARHPO-HGFCFJOCSA-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 = 500.03 nM (pChEMBL 6.300000190734863)
Descriptors: MW 895.11, ALogP -1.24, HBA 11, HBD 10, PSA 330.42, QED 0.05
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(-c3ccccc3)cc2)c1)C(=O)O
InChIKey: SMGUXZWVZUOLCO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.51, ALogP 4.95, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4csc(C(=N)N)c4)C3=O)cc2c1
InChIKey: YQYYTNCSSDRJHZ-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 472.59, ALogP 2.62, HBA 6, HBD 2, PSA 116.79, QED 0.4
Compound (SMILES): CCCCCCCCCCCC[S+]([O-])N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIKey: KKPVHUBDLYGUIF-IBOFPESVSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase enzyme obtained from rat liver
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 399.69, ALogP 5.69, HBA 3, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: YQXNPUPTPJOJOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 333.89, ALogP 3.59, HBA 4, HBD 0, PSA 11.41, QED 0.79
Compound (SMILES): CCC(CC(CCN1CCC(N(CC)C(=O)OCc2ccccc2)CC1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: LOLWRZCPZJOLKK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Concentration required to inhibit [125I]-MIP-1 alpha binding to C-C chemokine receptor type 5
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 576.8, ALogP 6.93, HBA 5, HBD 0, PSA 66.92, QED 0.22
Compound (SMILES): O=C(O)C[C@@](O)(C(=O)O)[C@H](S)C(=O)O
InChIKey: SVKLQJXHCIOPPE-CVYQJGLWSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Reversible binding potential for rat ATP-Citrate Lyase as carbon-carbon bond cleavage activity in citrate substrate
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 224.19, ALogP -1.34, HBA 5, HBD 5, PSA 132.13, QED 0.36
Compound (SMILES): N[C@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIKey: WRMHNMFAKPXIAY-CVYQJGLWSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibitory activity was tested against ATP-Citrate Lyase (ACL) enzyme in rat
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 207.14, ALogP -2.31, HBA 5, HBD 5, PSA 158.15, QED 0.34
Compound (SMILES): O=C(O)C[C@@](O)(CCCCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: DWDZPBYZECADBQ-SFHVURJKSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibitory activity was tested against ATP-Citrate Lyase (ACL) enzyme in rat
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 391.29, ALogP 4.56, HBA 3, HBD 3, PSA 94.83, QED 0.45
Compound (SMILES): O=C1C[C@H](O)C[C@@H](CCc2ccc(Cl)cc2Cl)O1
InChIKey: CEXNFLNQAGNWPV-GHMZBOCLSA-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 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 289.16, ALogP 2.99, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CC(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: AYVFJDPITYUMTH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Concentration required to inhibit [125I]-MIP-1 alpha binding to C-C chemokine receptor type 5
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 576.8, ALogP 6.71, HBA 5, HBD 0, PSA 66.92, QED 0.24
Compound (SMILES): CN(O)C(=O)C1=Cc2ccccc2OC1
InChIKey: PSYOHPSVDYJWGC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 205.21, ALogP 1.31, HBA 3, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): Cc1cn(-c2cc(Cl)ccc2CCCCCC[C@@H](O)C[C@](O)(CC(=O)O)C(=O)O)cc1C
InChIKey: BQXXDSCELHRCEA-YKSBVNFPSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 465.97, ALogP 4.28, HBA 5, HBD 4, PSA 119.99, QED 0.33
Compound (SMILES): Nc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1
InChIKey: DYYWRJJFIZMWBP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine brain membranes by [3H]CHA displacement.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 292.3, ALogP 1.2, HBA 7, HBD 2, PSA 104.23, QED 0.51
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4N)C3=O)cc2c1
InChIKey: BKODMNIABFWKMF-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro evaluation of inhibitory activity against Coagulation factor X in prothrombinase complex
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 467.55, ALogP 1.79, HBA 6, HBD 4, PSA 151.6, QED 0.24
Compound (SMILES): Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: BZBZJCKGVWMYNE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine brain membranes by [3H]CHA displacement.
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 322.28, ALogP 1.52, HBA 8, HBD 1, PSA 121.35, QED 0.44
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(C)(CC(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: CZYNCIXDZFOXDH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Concentration required to inhibit [125I]-MIP-1 alpha binding to C-C chemokine receptor type 5
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 633.81, ALogP 6.78, HBA 7, HBD 0, PSA 110.06, QED 0.11
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(C)(CC(C)(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: AMVRDBMMKMRVFU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Concentration required to inhibit [125I]-MIP-1 alpha binding to C-C chemokine receptor type 5
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 647.84, ALogP 7.17, HBA 7, HBD 0, PSA 110.06, QED 0.1
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CCS(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: VEFHCOLQNWCREK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Concentration required to inhibit [125I]-MIP-1 alpha binding to C-C chemokine receptor type 5
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 562.78, ALogP 6.32, HBA 5, HBD 0, PSA 66.92, QED 0.26
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(C3CCNCC3)cn2-c2ccnc(NC3CCCCC3)n2)c1
InChIKey: XEBPLBIKMQIKAW-UHFFFAOYSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.54, ALogP 5.56, HBA 6, HBD 2, PSA 67.66, QED 0.51
Compound (SMILES): O=C(O)c1cc(Cl)cc(Cl)c1
InChIKey: CXKCZFDUOYMOOP-UHFFFAOYSA-N
Target: Thiopurine S-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P51580
Assay: Inhibition of purified human kidney thiopurine methyltransferase (TPMT)
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 191.01, ALogP 2.69, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1cc(C)cc(C(=O)O)c1
InChIKey: UMVOQQDNEYOJOK-UHFFFAOYSA-N
Target: Thiopurine S-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P51580
Assay: Inhibition of purified human kidney thiopurine methyltransferase (TPMT)
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 150.18, ALogP 2, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): C=Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O
InChIKey: HDVPQUCVNJUFLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 320.37, ALogP 1.3, HBA 6, HBD 2, PSA 84.32, QED 0.59
Compound (SMILES): CC[C@H](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: QZQKRSDJVMKMCJ-PXHWIJJFSA-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 = 615.18 nM (pChEMBL 6.210000038146973)
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](N)C(=O)N[C@H](C(=O)N[C@@H](CCSC)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: DNFJBYZJOYBJPX-KCNDBNBUSA-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 = 39.99 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1021.25
Compound (SMILES): CC[C@H](C)[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](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: UHSIENXHQNQGMS-CNYWMRGKSA-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 = 29.38 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1107.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: LFNCWQRPXOCXHL-SJPMHHPLSA-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 1123.35
Compound (SMILES): Sc1ccc(Cl)cc1
InChIKey: VZXOZSQDJJNBRC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 144.63, ALogP 2.63, HBA 1, HBD 1, PSA 0, QED 0.53