lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(C#CCCCCO)cc2)CC2CC[C@H]1N2C
InChIKey: QKQUUCCRWCTPKN-JWFWCLOMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 355.48, ALogP 2.94, HBA 4, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(C#CCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: UQXSYPCRCBWDAJ-BIELFDCTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 373.5, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(C#Cc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: AJNSXFPWDVDTMJ-JKYAZJQKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 359.47, ALogP 3.83, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(C#CCCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: ZOIJNZDRMQITDU-VHQZPVSYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 6.28 nM (pChEMBL 8.199999809265137)
Descriptors: MW 387.52, ALogP 4.41, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): COC(=O)C1C(c2ccc3ccccc3c2)CC2CC[C@H]1N2C
InChIKey: ITFWLAOOLMWNLG-YKPIGIGISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 309.41, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(C#CCCCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: HXDZQIWCTXMQLS-GILXENHESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 401.55, ALogP 4.8, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(-c3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: HGNMYGRBKGXPFK-JWFWCLOMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 335.45, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(CCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: XCAGZFQBRONDCI-JKYAZJQKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 363.5, ALogP 4.21, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(CCCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: SVXULVSCQFVWRW-BIELFDCTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 377.53, ALogP 4.6, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): C=C(c1ccccc1)c1ccc([C@H]2CC3CC[C@H](C2C(=O)OC)N3C)cc1
InChIKey: HVLZZLCPCRNKEL-JKYAZJQKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 361.49, ALogP 4.49, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(Cc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: XSGUWAKXYGKJRX-PWAJEDTMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 349.47, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(/C=C/Cc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: IOQBOELZPGCGID-YARVYDIESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 375.51, ALogP 4.68, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(/C=C\c3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: MQZCTSZOSLGBFX-MMSZCKHHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 361.49, ALogP 4.6, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: MQZCTSZOSLGBFX-WVUKXSLMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 361.49, ALogP 4.6, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): C/C=C\c1ccc([C@H]2CC3CC[C@H](C2C(=O)OC)N3C)cc1
InChIKey: DCMSQGZJUOFZNO-DZKZXTAVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 5.29 nM (pChEMBL 8.279999732971191)
Descriptors: MW 299.41, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCNC(=O)CCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)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](CCCN=C(N)N)C(=O)O)C(C)C
InChIKey: WWTRYUDRBMJESA-RFSALMQKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 3385.89
Compound (SMILES): CCCC(CCC)C(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)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](CCCN=C(N)N)C(=O)O)C(C)C
InChIKey: LAMPSSXNVCZDGV-ITHPMLBUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 3370.92
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)C(C)C
InChIKey: BXXNKYLVHRSGAM-XRHOXCPTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 2747.16
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CN)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)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](CCCN=C(N)N)C(=O)O
InChIKey: YQFAIYQIOCNQMN-RJKLHVOGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 3370.92
Compound (SMILES): C/C=C/C=C/C=C/C(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)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](CCCN=C(N)N)C(=O)O)C(C)C
InChIKey: HQAOAOJRELLLSL-ZKQQZPNKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 3364.87
Compound (SMILES): CCCCCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)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](CCCN=C(N)N)C(=O)O)C(C)C
InChIKey: GQDYTHQLLRWWTK-BQLOZDDLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 3413
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)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](CCCN=C(N)N)C(=O)O)C(C)C
InChIKey: GKSGYBYOKWVSLP-RJKLHVOGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3370.92
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)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](CCCN=C(N)N)C(=O)O)C(C)C
InChIKey: NOFSXBXSIPSEOI-RJKLHVOGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 3370.92
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(=O)c1ccccc1)NC(=O)[C@H](CO)NC(=O)CN)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: QLMDAIIHEVBJJP-ZEPDPMHKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 3348.83
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: YJCDHAJJLSUBDS-XRKFEHARSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 1 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1523.76
Compound (SMILES): COc1ccc(CN2CCN(CN3CCC[C@@H]4[C@H]5C=C(C)C[C@]43c3ccc(O)nc3C5)CC2)cc1
InChIKey: CEGOSTKWFQYTAV-ZLZBJJAKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined
Measurement: IC50 = 10297 nM (pChEMBL 4.989999771118164)
Descriptors: MW 474.65, ALogP 4, HBA 6, HBD 1, PSA 52.07, QED 0.66
Compound (SMILES): CC1=C[C@H]2Cc3nc(O)ccc3[C@@]3(C1)[C@@H]2CCCN3CN1CCN(Cc2ccccc2)CC1
InChIKey: PPZSMQGNJNLWDG-VYKTZEHYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 444.62, ALogP 3.99, HBA 5, HBD 1, PSA 42.84, QED 0.72
Compound (SMILES): CC1=C[C@H]2Cc3nc(O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)N1CCN(Cc2cccnc2)CC1
InChIKey: SAKBTHDHNRYSSK-OREGWCPLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 459.59, ALogP 3.55, HBA 5, HBD 1, PSA 72.8, QED 0.7
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: RTIRQTFTSPTYEP-QMBHAVLVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]NT(8-13) from wild type human NTR1 expressed in HEK293 cells
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 831.03, ALogP -0.76, HBA 10, HBD 12, PSA 335.27, QED 0.03
Compound (SMILES): CCCc1ccccc1CC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21
InChIKey: RKYYMHCMYCWTGP-XJKSGUPXSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Compound was evaluated for inhibition of calf intestinal mucosa adenosine deaminase (ADA)
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 339.44, ALogP 2.92, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2C(=O)OCCc1ccc(N=S)cc1
InChIKey: ICAAADUJGSYLFX-JTVPBKEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 428.99, ALogP 5.05, HBA 5, HBD 0, PSA 41.9, QED 0.6
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@H]1c1ccc(Br)cc1)N2C
InChIKey: HNVGNUVAMRLMSG-DNDYEEKYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding at serotonin transporter was determined
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 338.25, ALogP 3.19, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2
InChIKey: AYDBLCSLKNTEJL-HOAMVYINSA-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 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.33, ALogP 1.53, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CN(C(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)[C@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1
InChIKey: CSGHZVOFTNBYSW-UXHICEINSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 563.56, ALogP 2.06, HBA 9, HBD 7, PSA 196.73, QED 0.21
Compound (SMILES): C1=C2C[N@+]3(Cc4ccccc4)CC[C@]45c6ccccc6N6[C@@H]7OCC=C8C[N@+]9(Cc%10ccccc%10)CC[C@]%10%11c%12ccccc%12N([C@H](OC1)[C@@H]([C@H]64)[C@H]2C[C@@H]53)[C@H]%10[C@H]7[C@H]8C[C@@H]%119.[Br-].[Br-]
InChIKey: UGKVJJIXEUNOEA-ZAXHZHLMSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric inhibition of [3H]NMS (N-methyl-scopolamine) dissociation from porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 767.03, ALogP 7.7, HBA 4, HBD 0, PSA 24.94, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NCCNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZIIJZNDBDMLLKR-KMEINJDZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of Guinea pig brain homogenate using [3H]U-69593
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1347.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AAPZKHUHCWNLSN-WPVLUZQDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of Guinea pig brain homogenate using [3H]U-69593
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 1347.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZGDVJSJVDHYWCU-WPVLUZQDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of Guinea pig brain homogenate using [3H]U-69593
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1347.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KEKDAHGCQWGQQA-WPVLUZQDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of Guinea pig brain homogenate using [3H]U-69593
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 1347.68
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)[C@@H]1C[C@H]1c1ccccc1
InChIKey: ZNFHTAUUBDJHTE-VQTJNVASSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  520 nM (pChEMBL 6.283999919891357)
Descriptors: MW 438.96, ALogP 3.54, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: RNZUOLCQMZAVRT-DRTPXWCYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
InChIKey: UEUPDYPUTTUXLJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 5 mins by whole-cell patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.8, ALogP 0.42, HBA 8, HBD 6, PSA 78.66, QED 0.35
Compound (SMILES): Br.Br.CN(C)CCCSC(=N)N
InChIKey: CIXMYWKUNWSRAA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 161.27, ALogP 0.56, HBA 3, HBD 2, PSA 53.11, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: URPYMXQQVHTUDU-DUKWROKLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y1 receptor on SK-N-MC human neuroblastoma cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 4253.71
Compound (SMILES): N[C@@](CC(c1ccccc1)c1ccccc1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: QSTDCUJNEBAZGO-RIFZZMRRSA-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 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 339.39, ALogP 2.71, HBA 3, HBD 3, PSA 100.62, QED 0.72
Compound (SMILES): Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.O.O.c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
InChIKey: USMXIXZBRZZOQH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory activity against CX3C chemokine receptor 4-specific monoclonal antibody 12G5 (mAb-12G5) binding to human chemokinin receptor CXCR4 in lymphocytic SUP-T1 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 502.8, ALogP 0.42, HBA 8, HBD 6, PSA 78.66, QED 0.35
Compound (SMILES): CCCCCCC[C@H]1OC(=O)CC(O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIKey: NJNAHFYVTBZQHU-YMVSWQSCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 489.65, ALogP 4.3, HBA 6, HBD 1, PSA 93.14, QED 0.41
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: KYHOGWCSGFSFNN-ZPNQYTIUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-1 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1178.84
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: QTEOYHUYDWRRJX-JAQISVHFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 763.97, ALogP 2.5, HBA 10, HBD 7, PSA 221.49, QED 0.09
Compound (SMILES): CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(=O)CO
InChIKey: IJLXLZGJDSJGIQ-BILPMHSYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Dissociation constant for [3H]ORG2058 at human progesterone receptor at 273 K
Measurement: Kd = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 344.5, ALogP 3.94, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
InChIKey: OQQFEOFAYDAFJS-LJWNLINESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against recombinant HIV-1 Protease
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 552.72, ALogP 2.12, HBA 5, HBD 5, PSA 136.63, QED 0.24
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: QTEOYHUYDWRRJX-NZOQYZGSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 763.97, ALogP 2.5, HBA 10, HBD 7, PSA 221.49, QED 0.09
Compound (SMILES): OC[C@H]1N[C@@H](c2n[nH]c3c(O)ncnc23)[C@H](O)[C@@H]1O
InChIKey: UMACXNRGXRACLJ-PRMBHOGLSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase; Initial rate.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 267.25, ALogP -2.21, HBA 8, HBD 6, PSA 147.41, QED 0.36
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C
InChIKey: DOQMCKFDYQAPMT-RKBYHFBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 797.99, ALogP 2.91, HBA 10, HBD 7, PSA 221.49, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: YPERDMXQKOFCQT-JMBSJVKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 568.68, ALogP -0.37, HBA 7, HBD 7, PSA 205.74, QED 0.15
Compound (SMILES): CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CXDWHYOBSJTRJU-SRWWVFQWSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 346.47, ALogP 2.81, HBA 4, HBD 2, PSA 74.6, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C)C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FMDXTNQGJGDFAM-ZRWDRTFESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of Steroid 5-alpha-reductase in human prostatic tissue.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 415.62, ALogP 5.57, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(F)=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: PFBGHZHXLZVKOT-BKPWSEMGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of Steroid 5-alpha-reductase in human prostatic tissue.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 447.64, ALogP 6.21, HBA 2, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): O=C1NC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UCKYOOZPSJFJIZ-XVKVHKPRSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Cytidine Deaminase Inhibition in mouse Kidney
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 248.24, ALogP -2.84, HBA 6, HBD 5, PSA 122.49, QED 0.36
Compound (SMILES): O=C1NCC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QHDXLNWQRHMXSE-KFUBRKPTSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Compound was tested for the inhibitory constant for mouse kidney cytidine deaminase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 262.26, ALogP -2.8, HBA 6, HBD 5, PSA 122.49, QED 0.37
Compound (SMILES): CN(C)[C@H]1CCCC[C@@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JGPNMZWFVRQNGU-GJZGRUSLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against Opioid receptor mu 1 using [3H]etorphine as a radioligand
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 329.27, ALogP 3.94, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2C[C@H](CO)[C@@H](O)C2)cc1I
InChIKey: NEWOWXPKUVLDTM-JKMUOGBPSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Binding affinity constant against HSV-1 thymidine kinase
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 352.13, ALogP -0.55, HBA 5, HBD 3, PSA 95.32, QED 0.62
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: XXYFRPDUPYAGTR-OYCVOTBSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease at pH 6.4, 37 degree C
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 773.97, ALogP 0.29, HBA 10, HBD 7, PSA 238.36, QED 0.08
Compound (SMILES): [11CH3]N1C(=O)C2(CCCCN3CCc4sccc4C3)CCCc3cccc1c32
InChIKey: BETVPTZOBIULKH-BJUDXGSMSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 receptor
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 380.56, ALogP 4.53, HBA 3, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCC[18F])c1=O
InChIKey: GGGMDKJPUXTDAW-SJPDSGJFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: In vitro binding affinity at rat Adenosine A1 receptor
Measurement: Kd = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 322.38, ALogP 2.31, HBA 5, HBD 1, PSA 72.68, QED 0.89
Compound (SMILES): [3H]c1cccc(C2(N(C)C(C)=O)CCN(CCC[C@]3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)c4ccccc4)C3)CC2)c1
InChIKey: DZOJBGLFWINFBF-YMLTZNMGSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to human NK3 H316W mutant expressed in HEK293 cells assessed as [3H]IP accumulation after 45 mins
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 606.64, ALogP 7.42, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2[11CH3])n(CCC)c1=O
InChIKey: UQGGPCQNHJCOPS-JDEYNZMTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against recombinant adenosine A2A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 412.49, ALogP 2.9, HBA 8, HBD 0, PSA 80.28, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2[11CH3])n(C)c1=O
InChIKey: WBWFIUAVMCNYPG-NWHGENIKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against recombinant adenosine A2A receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 330.78, ALogP 1.79, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1O[11CH3]
InChIKey: UVSWWUWQVAQPJR-BJUDXGSMSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Binding affinity to emopamil binding protein
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 368.52, ALogP 3.5, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): [3H]C1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIKey: AEMFNILZOJDQLW-GAFYTTOSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human tSteroid 5-alpha-reductase type I in transfected 293 cells using [3H]- delta4-Androstenedione as substrate.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)O[11CH3])CCN(CCc2ccccc2)CC1
InChIKey: YDSDEBIZUNNPOB-JVVVGQRLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu opioid receptor
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 394.51, ALogP 3.68, HBA 4, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): C[C@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O
InChIKey: MLIWWOXSMXQECL-DREVHPFMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV NS5B-mediated RNA synthesis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.27, ALogP -1.59, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C=C1F
InChIKey: PGUVAFVRRFGJHY-RNFRBKRXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.21, ALogP 0.27, HBA 7, HBD 2, PSA 93.29, QED 0.8
Compound (SMILES): C[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: AFGDPPHTYUQKOF-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 272.43, ALogP 4.91, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC2
InChIKey: DJTOLSNIKJIDFF-PHFHYRSDSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 276.46, ALogP 4.78, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CN1C(=O)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: HJJUMSXYWWUISZ-FOKJYPAESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against human prostatic Steroid 5-alpha-reductase
Measurement: IC50 > 430 nM (pChEMBL 6.367000102996826)
Descriptors: MW 305.46, ALogP 3.21, HBA 2, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): C[C@]12C=CC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: DKVSUQWCZQBWCP-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 282.38, ALogP 3.64, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: PUQSDJZESAQGQS-OWSLCNJRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human lymph node carcinoma of prostate (LNCaP) cell proliferation
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 272.39, ALogP 3.55, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WASLGBPOQJKRMS-FOESNBFUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 2003 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1192.48
Compound (SMILES): Nc1nc(O)c2nc(S)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: KZELNMSPWPFAEB-UMMCILCDSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.31, ALogP -1.99, HBA 11, HBD 6, PSA 159.77, QED 0.34
Compound (SMILES): [3H]C1[C@H](C(C)(C)O)[C@]2(OC)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: OIJXLIIMXHRJJH-OUHRCCBOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards Wild-type kappa opioid receptor expressed in HEK cells
Measurement: Kd = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 425.57, ALogP 3.39, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): [3H][C@@]1(C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)O)CCCN1C(=O)[C@]1([3H])CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCCN
InChIKey: AGTPZUQKOYEAOH-COLMPYDBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity (radioligand) to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay; value ranges from 0.1-0.2 nM
Measurement: Ki < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 998.2, ALogP -3.11, HBA 13, HBD 11, PSA 380.4, QED 0.02
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(O[11CH3])cc2)cc1)C(=O)O
InChIKey: ZZEXJLFHXHHYNW-FAUQPBOCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease 2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.46, ALogP 2.34, HBA 5, HBD 3, PSA 121.8, QED 0.62
Compound (SMILES): [3H]c1cc2c(c([3H])c1O)[C@@]1(C)CCN(CC=C(C)C)[C@@H](C2)[C@H]1C
InChIKey: VOKSWYLNZZRQPF-BXKNQVALSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding affinity to guinea pig brain sigma1 receptor
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Nc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: WUCQGGOGHZRELS-MJFSBKNWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 421.84, ALogP 0.29, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): COc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
InChIKey: AJACDNCVEGIBNA-DEGSGYPDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 297.27, ALogP -1.97, HBA 10, HBD 4, PSA 148.77, QED 0.51
Compound (SMILES): Nc1nc(OCCCc2ccccc2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: UDWLAWJOABGYPL-OWCBBSPXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the A1 adenosine receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.42, ALogP 0.03, HBA 10, HBD 4, PSA 148.77, QED 0.4
Compound (SMILES): Nc1nc(OC2CCCC2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: SMRMUZBGCWSILN-AEHQLWAISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 351.36, ALogP -0.66, HBA 10, HBD 4, PSA 148.77, QED 0.56
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)COP(=O)(O)CP(=O)(O)OC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: MCYWJNDIVYMDSF-XDKQCGSTSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 1 (IMPDH type I)
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 685.52, ALogP 1.27, HBA 16, HBD 6, PSA 268.13, QED 0.09
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2C2CCCCC2)cc1
InChIKey: SIGLNTNWQQHXFN-RTWAWAEBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) cyclooxygenase-1 using arachidonic acid as substrate by chemiluminescent assay
Measurement: IC50 = 19510 nM (pChEMBL 4.710000038146973)
Descriptors: MW 399.51, ALogP 3.75, HBA 4, HBD 0, PSA 63.68, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2ccccc2)cc1
InChIKey: OBYCOCIOYZNVCP-RTWAWAEBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) cyclooxygenase-1 using arachidonic acid as substrate by chemiluminescent assay
Measurement: IC50 = 19850 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.46, ALogP 3.63, HBA 4, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2ccc(F)cc2)cc1
InChIKey: JMDKUTQQCRLPKG-RTWAWAEBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) cyclooxygenase-1 using arachidonic acid as substrate by chemiluminescent assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 411.45, ALogP 3.76, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2ccc(Cl)cc2)cc1
InChIKey: OLGIBJSHMWDFOA-RTWAWAEBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) cyclooxygenase-1 using arachidonic acid as substrate by chemiluminescent assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 427.91, ALogP 4.28, HBA 4, HBD 0, PSA 63.68, QED 0.57
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: BWNYGJPUEOVPHB-YADHBBJMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) cyclooxygenase-1 using arachidonic acid as substrate by chemiluminescent assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 407.49, ALogP 3.93, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): COc1ccc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: GIPJJKDAYCSIOL-YADHBBJMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) cyclooxygenase-1 using arachidonic acid as substrate by chemiluminescent assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 423.49, ALogP 3.63, HBA 5, HBD 0, PSA 72.91, QED 0.57
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GNWBLLYJQXKPIP-ZOGIJGBBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5-alpha reductase 2 isozyme.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 388.6, ALogP 4.33, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: CXUPIKFOYBQLBD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 356.38, ALogP 2.87, HBA 6, HBD 0, PSA 92.76, QED 0.58
Compound (SMILES): O=c1[nH]c2ccc(OCCN3CCN(c4ccccc4Cl)CC3)cc2[nH]1
InChIKey: OOFZTDDZWQTLSH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 372.86, ALogP 2.71, HBA 4, HBD 2, PSA 64.36, QED 0.72
Compound (SMILES): O=c1[nH]c2ccc(OCCN3CCN(c4cccc(Cl)c4)CC3)cc2[nH]1
InChIKey: VOYZXRJNYUYGFI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 372.86, ALogP 2.71, HBA 4, HBD 2, PSA 64.36, QED 0.72