lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](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)NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)C)C(=O)O
InChIKey: NINACJFXZWDQDG-ZPBBJGMNSA-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 = 7144.96 nM (pChEMBL 5.150000095367432)
Descriptors: MW 930.2, ALogP 1.28, HBA 10, HBD 10, PSA 296.12, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)O
InChIKey: IUDXDZJKLICJLB-DVLMYNHZSA-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 = 65.01 nM (pChEMBL 7.190000057220459)
Descriptors: MW 988.15, ALogP -1.14, HBA 13, HBD 11, PSA 356.3, QED 0.05
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(CCC(N)=O)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: HTCFCAJBGNVBRU-QHCPKHFHSA-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 523.62, ALogP 1.8, HBA 6, HBD 3, PSA 159.88, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O
InChIKey: ZCHVCGGSGCMLEY-JKRCYJHESA-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 = 5.794 nM (pChEMBL 8.239999771118164)
Descriptors: MW 928.06, ALogP -2.86, HBA 12, HBD 12, PSA 366.44, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: YMBANSQKTIDPCU-LEERKZHQSA-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 = 7.096 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1089.39
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4csc(C(=N)N)c4)C3=O)cc2c1
InChIKey: ZULBBUCYVHJESU-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 458.57, ALogP 2.27, HBA 6, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc(C(=N)N)cc4)C3=O)cc2c1
InChIKey: AHJGLQUGBXYAKE-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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 452.54, ALogP 2.21, HBA 5, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)N[C@H](c1ccccc1)C(C)C)C(C)(C)C
InChIKey: SQQFGHYTWWEYTB-OGRCYCFGSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1048.12
Compound (SMILES): c1ccc(CNc2nc(C3CCCCC3)nc3ccccc23)cc1
InChIKey: OUTYHQZODRJVIL-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 317.44, ALogP 5.29, HBA 3, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)c5ccccc5)c4)o3)cc21
InChIKey: LHVSUNXSDJXWDG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 447.5, ALogP 5.38, HBA 6, HBD 2, PSA 95.88, QED 0.36
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSCc2ccccc2)c1O
InChIKey: KQOKTNOLEYYOGF-VIZOYTHASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.43, ALogP 3.23, HBA 5, HBD 2, PSA 96.34, QED 0.59
Compound (SMILES): O=C(Nc1ccc(OCCc2ccccn2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: NKJJWSMQZCOFRU-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor alpha containing residues
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 431.28, ALogP 4.96, HBA 4, HBD 2, PSA 88.52, QED 0.55
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(CSCc2ccccc2)c1)C(N)=O
InChIKey: JPNQHDIBDBJKGZ-MKMNVTDBSA-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 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 340.4, ALogP 2.92, HBA 5, HBD 3, PSA 107.34, QED 0.43
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccc2NC(C)=O)c1O
InChIKey: LGSDRHSXDZDRLH-VGOFMYFVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 397.46, ALogP 3.04, HBA 6, HBD 3, PSA 125.44, QED 0.37
Compound (SMILES): CN1C2CCC1C(C(=O)OCCc1ccc(N)cc1)[C@H](OC(=O)c1ccccc1)C2
InChIKey: SCOHSAGQPWTNRN-OFFIPQNZSA-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.5, ALogP 3.06, HBA 6, HBD 1, PSA 81.86, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)O
InChIKey: TWIVGFBMHIUNHI-VTHZIGIMSA-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 = 161.06 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1224.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)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@@H](C)CC)C(C)C)C(=O)O
InChIKey: ODALLWLZMTYFHY-OYXISJGUSA-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 = 164.06 nM (pChEMBL 6.789999961853027)
Descriptors: MW 952.29, ALogP 2.5, HBA 10, HBD 10, PSA 296.12, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)O
InChIKey: VQWGNGUUPREKNC-FYEYUANWSA-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 = 76.91 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1047.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C)C(=O)O
InChIKey: ILWUCIFDSGGANQ-KISIMQSZSA-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 = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1055.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)O
InChIKey: FOIMCLCJGYLFPT-WPOSIKJCSA-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 = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 988.15, ALogP -1.14, HBA 13, HBD 11, PSA 356.3, QED 0.05
Compound (SMILES): CCc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: PFCIRYQHLVNKDJ-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 450.56, ALogP 2.77, HBA 4, HBD 3, PSA 116.35, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC3(CN(S(=O)(=O)c4ccc(OC)cc4)C2C(=O)NO)SCCCS3)cc1
InChIKey: XWGUPBCCRWJAMM-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 589.74, ALogP 1.8, HBA 10, HBD 2, PSA 142.55, QED 0.36
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)NCc1ccccc1)C(C)(C)C
InChIKey: FRGWURYHPUCUDI-VNKKIWOVSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1006.04
Compound (SMILES): COC(=O)C1C2CCC(C[C@H]1OC(=O)c1ccccc1)N2Cc1ccccc1
InChIKey: XYKATAPFAYNVFX-WTLQVUHWSA-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 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 379.46, ALogP 3.44, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): CCN(CC)Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccc2c1-c1ccccc1
InChIKey: BRJQXSHWWUJLBF-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 437.59, ALogP 6.02, HBA 3, HBD 0, PSA 36.44, QED 0.34
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1nc2ccccc2c(-c2ccccc2)c1CO
InChIKey: ZQIPKSZYWSHMFK-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 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 382.46, ALogP 4.67, HBA 3, HBD 1, PSA 53.43, QED 0.55
Compound (SMILES): O=C(O)c1ccccc1S
InChIKey: NBOMNTLFRHMDEZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 154.19, ALogP 1.67, HBA 2, HBD 2, PSA 37.3, QED 0.6
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O
InChIKey: KXDONFLNGBQLTN-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 397.48, ALogP 3.7, HBA 7, HBD 2, PSA 109.23, QED 0.37
Compound (SMILES): CCCc1cc(OC2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: GYMUSJRQCDBZCQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 483.63, ALogP 6.22, HBA 6, HBD 1, PSA 73.86, QED 0.38
Compound (SMILES): C(=C/c1nc(NCc2ccccc2)c2ccccc2n1)\c1ccccc1
InChIKey: LLNNYTMYQXNQNA-FOCLMDBBSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 337.43, ALogP 5.41, HBA 3, HBD 1, PSA 37.81, QED 0.53
Compound (SMILES): CCCc1cc(C(=O)c2ccccc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: OZZBRLWUSGYQBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 489.59, ALogP 5.74, HBA 6, HBD 1, PSA 81.7, QED 0.27
Compound (SMILES): c1ccc(CNc2nc(-c3ccco3)nc3ccccc23)cc1
InChIKey: PGJBZYHPJFYHPO-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.35, ALogP 4.5, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): c1ccc(CNc2nc(-c3cccs3)nc3ccccc23)cc1
InChIKey: XITKIGBKTNSGCP-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 317.42, ALogP 4.97, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(NC(=O)c5ccccc5)c4)o3)cc21
InChIKey: HMPJIULJJHPWDR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.47, ALogP 5.7, HBA 6, HBD 2, PSA 95.88, QED 0.37
Compound (SMILES): Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccc(CN)cc4)o3)cc21
InChIKey: CWKVOCZLZSBBOM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 343.39, ALogP 3.91, HBA 6, HBD 2, PSA 92.8, QED 0.59
Compound (SMILES): Clc1cccc(CNc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: DEZCBHJPOYCVKB-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.83, ALogP 5.56, HBA 3, HBD 1, PSA 37.81, QED 0.53
Compound (SMILES): Clc1ccccc1CNc1nc(-c2ccccc2)nc2ccccc12
InChIKey: MZWYRWGJPAKMJJ-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.83, ALogP 5.56, HBA 3, HBD 1, PSA 37.81, QED 0.53
Compound (SMILES): CN(Cc1ccccc1)c1nc(-c2ccccc2)nc2ccccc12
InChIKey: YRVAXFVRKQDRHK-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.42, ALogP 4.93, HBA 3, HBD 0, PSA 29.02, QED 0.53
Compound (SMILES): CC(C)N(C(=O)/C=C/C=C/c1ccc2c(c1)OCO2)C(C)C
InChIKey: XUXUBWLCLZNEFG-KQQUZDAGSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Modulation of GABAA alpha1beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 86700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 301.39, ALogP 3.63, HBA 3, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): O=C1c2ccsc2CC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: GLTGLCASRVOFGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 384.48, ALogP 4.65, HBA 5, HBD 0, PSA 46.34, QED 0.66
Compound (SMILES): O=c1[nH]c(=O)n(COCCO)c(Sc2ccccc2)c1I
InChIKey: IKCLKZNOCBPNBB-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 420.23, ALogP 1.26, HBA 6, HBD 2, PSA 84.32, QED 0.42
Compound (SMILES): CCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: VLQRTOJDGFJEIE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity to Escherichia coli DHFR at 500 uM using spyro orange reporter dye by differential scanning fluorimetry
Measurement: Kd = 24530 nM (pChEMBL 4.610000133514404)
Descriptors: MW 261.33, ALogP 1.27, HBA 6, HBD 2, PSA 89.23, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: CPQPNOBTDVVWEE-WFMZNMBVSA-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 = 7.998 nM (pChEMBL 8.100000381469727)
Descriptors: MW 916.2, ALogP -0.49, HBA 12, HBD 11, PSA 316.35, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
InChIKey: IYBDTVGBHNNKPP-JWNAJOLJSA-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 = 238.23 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1055.21
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](N)CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: AOBSNQQAVYIBBE-QRTMBXNDSA-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 = 229.61 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1046.19
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JEPYSHKRKFTEAE-PYENNONWSA-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 = 11.99 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1170.43
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1N
InChIKey: IHJKHUNNCONUDJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 245.29, ALogP 0.82, HBA 6, HBD 3, PSA 113.07, QED 0.69
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(CSc2ccccc2)c1O
InChIKey: NEILEDNOTIXAIO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 322.39, ALogP 4.12, HBA 5, HBD 1, PSA 77.04, QED 0.66
Compound (SMILES): Nc1ncc(Cc2cc(I)c(OCCCOc3ccccc3)c(I)c2)c(N)n1
InChIKey: ZLTHPBDPJUEVAP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 602.21, ALogP 4.29, HBA 6, HBD 2, PSA 96.28, QED 0.3
Compound (SMILES): COc1c(I)cc(Cc2cnc(N)nc2N)cc1I
InChIKey: HOVOAFDUGCCWRG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 482.06, ALogP 2.45, HBA 5, HBD 2, PSA 87.05, QED 0.66
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CCCCc1ccccc1
InChIKey: WRVUVUSXKPMOPJ-IBGZPJMESA-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.52, ALogP 4.35, HBA 3, HBD 0, PSA 54.45, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)O
InChIKey: MWXJAXYQGQKGFM-QWMCARSYSA-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 = 61.38 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1039.15
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)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: CMGZYBZJUNNRJZ-UDZYLLKTSA-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 = 66.22 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1037.23
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12
InChIKey: ULSDMUVEXKOYBU-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 287.36, ALogP 1.92, HBA 3, HBD 2, PSA 57.36, QED 0.88
Compound (SMILES): CCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: KPLKJWDJZHEOOL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 289.38, ALogP 2.05, HBA 6, HBD 2, PSA 89.23, QED 0.81
Compound (SMILES): Clc1ccccc1Nc1nc(-c2ccccc2)nc2ccccc12
InChIKey: NCMYBYUBAVNQLD-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 331.81, ALogP 5.69, HBA 3, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): Nc1ncc(Cc2cc(I)c(O)c(I)c2)c(N)n1
InChIKey: JQMFUPURXULSDT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.04, ALogP 2.15, HBA 5, HBD 3, PSA 98.05, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: MIMFNRPHMYSQMK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 331.81, ALogP 5.69, HBA 3, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): Clc1ccc(CNc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: SXMZJRHVNMVEAA-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 345.83, ALogP 5.56, HBA 3, HBD 1, PSA 37.81, QED 0.53
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(Cc3cc[nH]n3)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: APIAEPVFPGPDTC-VWLOTQADSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 532.63, ALogP 2.85, HBA 6, HBD 3, PSA 145.47, QED 0.22
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N
InChIKey: WFBZIFZFHLQCPP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 275.31, ALogP 0.83, HBA 7, HBD 3, PSA 122.3, QED 0.71
Compound (SMILES): Nc1ncc(Cc2cc(Cl)c(N)c(Cl)c2)c(N)n1
InChIKey: WTIRTQHTGPHRMQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 284.15, ALogP 2.12, HBA 5, HBD 3, PSA 103.84, QED 0.73
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cccc(-c4ccccc4)c3)C2=O)c1
InChIKey: GHTCPFMNNGJXEF-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 448.55, ALogP 2.72, HBA 4, HBD 3, PSA 116.35, QED 0.38
Compound (SMILES): CCCCCCCC1(C(=O)Nc2ccccc2S)CCCCC1
InChIKey: UJIKEMAIINTRPT-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 333.54, ALogP 6.22, HBA 2, HBD 2, PSA 29.1, QED 0.43
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O
InChIKey: KVKBAKJVPAMUPA-LKURJHONSA-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 = 126.47 nM (pChEMBL 6.900000095367432)
Descriptors: MW 944.1, ALogP -1.78, HBA 13, HBD 9, PSA 325.07, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: KELQPRRDLWKKNY-DJWQZBARSA-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 = 130.02 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1097.35
Compound (SMILES): c1cn(CC2CC2)cn1
InChIKey: BSRRKSSFRABLLB-UHFFFAOYSA-N
Target: Camphor 5-monooxygenase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P00183
Assay: Inhibition of wild type cytochrome P450cam expressed in Escherichia coli
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 122.17, ALogP 1.29, HBA 2, HBD 0, PSA 17.82, QED 0.58
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: JHQHWIGNIQGZRO-QZRNFYKLSA-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 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 1121.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
InChIKey: WMJTWCOPQDYUKW-REQRIAPRSA-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 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 946.22, ALogP -1.13, HBA 13, HBD 12, PSA 336.58, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)O
InChIKey: ZTDGIRAENKWTEF-LYBIKTTESA-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 = 3155 nM (pChEMBL 5.5)
Descriptors: MW 1053.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)O
InChIKey: PYHUYPPKGYKURZ-GDMFYSPMSA-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 1002.14
Compound (SMILES): CC[C@H](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(=O)O)C(C)C
InChIKey: ZDORAJUUUBWBAY-VPHKHLIQSA-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 784.96, ALogP -2.77, HBA 11, HBD 11, PSA 322.14, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(C)C)C(=O)O
InChIKey: YENSCHALWPCQQN-GMPUAHKFSA-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 = 716.14 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1078.19
Compound (SMILES): NC/C=C\c1c[nH]cn1
InChIKey: CGEIRZFOBXDGLI-UPHRSURJSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 123.16, ALogP 0.38, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): C[C@]1(O)CC(=O)O[C@H](CCc2ccc(Cl)cc2Cl)C1
InChIKey: YHUAWSMWEWKJFW-BXUZGUMPSA-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 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.19, ALogP 3.38, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CNc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: BJICCIKPCNFXBO-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.55, ALogP 2.24, HBA 5, HBD 4, PSA 128.38, QED 0.32
Compound (SMILES): CCC(CC)CC1(C(=O)Nc2ccccc2S)CCCCC1
InChIKey: OVRLABAFXJPIMU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLPro DABCYL-KTSAVLQSGFRKM-E as substrate preincubated for 24 hrs followed by substrate addition measured for 1 hr by DTT assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 319.51, ALogP 5.69, HBA 2, HBD 2, PSA 29.1, QED 0.65
Compound (SMILES): N=C(N)c1cccc(CNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: KADFSBSWLWCEIB-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 396.47, ALogP 1.72, HBA 4, HBD 4, PSA 125.14, QED 0.36
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2)c1
InChIKey: DFCOTNHMCMNBET-FQEVSTJZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.53, ALogP 2.68, HBA 4, HBD 3, PSA 99.28, QED 0.43
Compound (SMILES): COC(=O)C1C2CCC(C[C@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-MIGSVPMKSA-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 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(CC(N)=O)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: PGISICCZCCKRDY-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 509.59, ALogP 1.41, HBA 6, HBD 3, PSA 159.88, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)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)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: GDKVBQGGOQZZDU-YQEBCOOESA-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 = 66.99 nM (pChEMBL 7.170000076293945)
Descriptors: MW 902.17, ALogP -0.88, HBA 12, HBD 11, PSA 316.35, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)C(=O)O
InChIKey: PZFSGZDRUCCWOK-YDIAWYONSA-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 = 69.34 nM (pChEMBL 7.159999847412109)
Descriptors: MW 858.05, ALogP -2.64, HBA 12, HBD 12, PSA 336.58, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](N)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)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: POXOBRAJAYYMIC-BRTYBMOYSA-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 = 74.64 nM (pChEMBL 7.130000114440918)
Descriptors: MW 987.13, ALogP -3.15, HBA 14, HBD 14, PSA 408.35, QED 0.04
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(CC(=O)O)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: BMKKZVYRLGQPSR-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 510.57, ALogP 2.01, HBA 6, HBD 3, PSA 154.09, QED 0.29
Compound (SMILES): COC(=O)C1C2CCC(C[C@H]1c1ccc(F)cc1)N2C
InChIKey: QUSLQENMLDRCTO-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 277.34, ALogP 2.57, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(C)(C)C(=O)Nc1ccccc1SSc1ccccc1NC(=O)C(C)(C)C
InChIKey: DDZIFEIGSSYBIV-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 416.61, ALogP 6.46, HBA 4, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1SSc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1
InChIKey: ZQDWZKGNGJJYCZ-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 468.69, ALogP 7.52, HBA 4, HBD 2, PSA 58.2, QED 0.41
Compound (SMILES): CC1(C(=O)Nc2ccccc2SSc2ccccc2NC(=O)C2(C)CCCCC2)CCCCC1
InChIKey: CPHKBJBFYKJFHT-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.74, ALogP 8.3, HBA 4, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): CCN(CC)CC1CC(=O)c2c([nH]c3ccccc23)C1
InChIKey: LMMAILCVHOFRRB-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 270.38, ALogP 3.25, HBA 2, HBD 1, PSA 36.1, QED 0.93
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1
InChIKey: WQWOHPVWTNJMHH-QFIPXVFZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 448.55, ALogP 2.72, HBA 4, HBD 3, PSA 116.35, QED 0.38
Compound (SMILES): COc1ccccc1-c1ccc(S(=O)(=O)N[C@H]2CCN(Cc3cccc(C(=N)N)c3)C2=O)cc1
InChIKey: WAKHYEXESZKKAD-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 478.57, ALogP 2.73, HBA 5, HBD 3, PSA 125.58, QED 0.34
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccncc3N2O1
InChIKey: QQWLSTBNUSPPGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 295.39, ALogP 2.8, HBA 4, HBD 0, PSA 28.6, QED 0.85
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](N)C(=O)C(N)=O)C(C)(C)C
InChIKey: OYVNEIKGJACQSE-MCXFESJKSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 848.91, ALogP -2.29, HBA 12, HBD 11, PSA 372.68, QED 0.04
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)(C)C)C(=O)C(N)=O
InChIKey: CEEARFKAZMLMSC-NOCPHRDISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 890, ALogP -0.01, HBA 11, HBD 10, PSA 346.66, QED 0.05
Compound (SMILES): CC[C@H](NC(=O)C(=O)[C@@H](CC(F)(F)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)(C)C)c1ccc2ccccc2c1
InChIKey: GOWAZEHKZOVILU-DAZOYDDBSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1084.16
Compound (SMILES): COC(=O)C1C2CCC(C[C@H]1c1ccc(OC)cc1)N2C
InChIKey: GNESBMMZVPTREH-FHXLJKASSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 289.38, ALogP 2.43, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): N[C@@](CCC(c1ccccc1)c1ccccc1)(C(=O)O)C1C[C@@H]1C(=O)O
InChIKey: MYZZJMFAJXSPSC-KXXXGBTESA-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 353.42, ALogP 3.1, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccccc2)cc2ccccc2c1-c1ccccc1
InChIKey: UELDSWZQWLSAOP-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 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 365.48, ALogP 6.09, HBA 1, HBD 0, PSA 20.31, QED 0.43
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc(-c2ccccc2)c2ccccc2n1
InChIKey: HJAUWTPJWSCGJV-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 352.44, ALogP 5.17, HBA 2, HBD 0, PSA 33.2, QED 0.51
Compound (SMILES): COC(=O)C1C2CCC(C[C@H]1c1ccccc1)N2C
InChIKey: OMBOXYLBBHNWHL-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COC(=O)C1C2CCC(C[C@H]1OC(=O)c1ccccc1)N2
InChIKey: AYDBLCSLKNTEJL-WCFLAILDSA-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 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 289.33, ALogP 1.53, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: DYWQIXDRNCTQKS-DBBFYHMCSA-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 = 277.97 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1078.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)O
InChIKey: XTCCHLRSLZZIBX-LUNFLBPCSA-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 = 3572.73 nM (pChEMBL 5.449999809265137)
Descriptors: MW 949.25, ALogP -1.93, HBA 14, HBD 14, PSA 342.37, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(C)C)C(C)C)C(=O)O
InChIKey: XBBGYWAEFKYKSH-MLHSKMFDSA-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 = 4549.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 842.05, ALogP -1.61, HBA 11, HBD 11, PSA 316.35, QED 0.05