lovingscience/chembl-v37-raw-activities huggingface dataset:
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)[C@H](Cc1ccc(O)cc1)NC(=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: GUZXRROFPXJDPK-QIPSCPOUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of binding [3H]cyclo[D-Pen2,p-Cl,-Phe4,D-Pen5] enkephalin to Opioid receptor delta 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1467.79
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)[C@H](Cc1ccccc1)NC(=O)C(Cc1c[nH]cn1)N[C@@H](CCC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: NUIBIJAKPBPKQM-RQTBQGNLSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Displacement of [125I]-salmon calcitonin (sCT) from calcitonin receptor of rat brain
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 3372.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)N1)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C
InChIKey: LLLKMCGZZJTFBP-IEHVYXNDSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Displacement of [125I]-salmon calcitonin (sCT) from calcitonin receptor of rat brain
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 3386.93
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)[C@H](CCC(=O)O)NC(=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: WAQSKPSRNCKKCL-JPAJDHFGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity towards Opioid receptor delta 1 was determined by evaluating the inhibitory activity towards electrically stimulated mouse vas deferens
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1433.73
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)[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: LLLZIUPVYZVZTF-PUEAZXOZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity towards Opioid receptor delta 1 was determined by evaluating the inhibitory activity towards electrically stimulated mouse vas deferens
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1465.82
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)[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)c1c(C)cccc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: XMCRIXOSMMNNPQ-CPJNRVENSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity towards Opioid receptor delta 1 was determined by evaluating the inhibitory activity towards electrically stimulated mouse vas deferens
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1493.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N[C@@H](Cc1c[nH]cn1)C(=O)NC(CCCCN)C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C
InChIKey: PLAZMVMVOCOZNO-FBANJYLRSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Displacement of [125I]-salmon calcitonin (sCT) from calcitonin receptor of rat brain
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 3326.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C
InChIKey: NKZSJXPCNXUROW-ZRSYVJPOSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Displacement of [125I]-salmon calcitonin (sCT) from calcitonin receptor of rat brain
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 3326.84
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: AZCMZZXDDMAXIT-KOYPLZMPSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Displacement of [125I]-salmon calcitonin (sCT) from calcitonin receptor of rat brain
Measurement: IC50 = 0.377 nM (pChEMBL 9.420000076293945)
Descriptors: MW 3433.92
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@@H]2C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)NC(=O)[C@H](Cc2cn(N)cn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: UFHYBLIOZZHAQY-PQRPONEFSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Displacement of [125I]-salmon calcitonin (sCT) from calcitonin receptor of rat brain
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 3444.95
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: YNPHTODKUNFPBE-PQRPONEFSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Displacement of [125I]-salmon calcitonin (sCT) from calcitonin receptor of rat brain
Measurement: IC50 = 0.408 nM (pChEMBL 9.390000343322754)
Descriptors: MW 3431.95
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: CXJVHAFXBCEOKB-FKBYEOEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain synaptosomes P2 fraction
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 496.56, ALogP 0.67, HBA 6, HBD 5, PSA 176.05, QED 0.34
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VQYHLIUSSLKEAO-LLIMDFGESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for mouse Melanocortin-4 receptor
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1486.62
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YNTGNBUNWBJHKM-JEPMUWQFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 1496.65
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(CCc3ccccc3C2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VDJFVHLGBIRCKY-WWFHXNRISA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1522.69
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DFSDYEQMHZIDQN-WYGFDSBJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for mouse Melanocortin-4 receptor
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1397.52
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VKIVIEKNSBJNLA-MJZCSTACSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for mouse Melanocortin-4 receptor
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1497.64
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VKIVIEKNSBJNLA-AQOKNKHISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for mouse Melanocortin-4 receptor
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1497.64
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YGTFIKMAJAIPOE-WXEBWFAUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for mouse Melanocortin-4 receptor
Measurement: EC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1523.68
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XLEDYEJZOMFGJB-AOEQFBKDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for mouse Melanocortin-4 receptor
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1459.59
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: AHYBINIDLPZASF-HKVJYHDLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for mouse Melanocortin-4 receptor
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 1420.55
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: COQOIHHAVMFYQY-QFPOXBEPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1410.52
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IJMHIZWJFPYSHW-QSPZJIFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for mouse Melanocortin-4 receptor
Measurement: EC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 1401.51
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LCUVTXMIBHENSA-VFSAVLPMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for mouse Melanocortin-4 receptor
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1371.48
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SEYGCFZCZOOPJP-PPTGEIPLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 = 7.16 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1446.59
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ICLWVIZOQVRIQF-UMJSALFSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for mouse Melanocortin-4 receptor
Measurement: EC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 1436.56
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MVCDKVTUKAVIJS-MMQIJEJZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for mouse Melanocortin-4 receptor
Measurement: EC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1562.71
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YNOJBDMJAJBSSK-PPHIFDDASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for mouse Melanocortin-4 receptor
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1427.54
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YBPUPHOEVCKWNW-KBQUKZHLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for mouse Melanocortin-4 receptor
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1458.6
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VFEXJLVWDIPOPO-GEGANOCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for mouse Melanocortin-4 receptor
Measurement: EC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1536.68
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: VQYHLIUSSLKEAO-ABZQIPNSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for mouse Melanocortin-4 receptor
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 1486.62
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LHXYNKYCJVHHFO-JNSKMMGSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membranes by [3H]U-69593 displacement.
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 647.78, ALogP 2.72, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: WXVKATPLQWNUHO-POYKSISPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from Endothelin A receptor of rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 849, ALogP 1.27, HBA 9, HBD 10, PSA 291.01, QED 0.06
Compound (SMILES): NC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: KMWRAUDRFSBFBR-YRCZKMHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 661.76, ALogP 2.15, HBA 6, HBD 5, PSA 184.92, QED 0.15
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: ILTSJNSAHXKVSQ-FVMQRRFMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for human Melanocortin-4 receptor (hMC4R)
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 1038.22
Compound (SMILES): CC1(C)SSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(N)=O
InChIKey: VDYOLQMTBBHOCK-UWHLTILDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 in guinea pig brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 559.71, ALogP 0.62, HBA 8, HBD 6, PSA 176.64, QED 0.27
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@@H](N)Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN([C@@H](C)c2ccccc2)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QWRCKPSAXDHLDB-KMYQNFSZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst3) expressed in CHO-K1 cells.
Measurement: Ki = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1018.23
Compound (SMILES): C[C@H](c1ccccc1)N1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: QWRCKPSAXDHLDB-PVTUVMIMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst3) expressed in CHO-K1 cells.
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1018.23
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@@H](N)Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JHZKLNWCMALUKX-QWFCPSLTSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst3) expressed in CHO-K1 cells.
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1004.2
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: QCEJIUAKOBMHJA-AXKWYGNBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound was tested for inhibition of human liver Cathepsin B
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 815.92, ALogP -0.24, HBA 10, HBD 8, PSA 286.58, QED 0.07
Compound (SMILES): CCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C
InChIKey: KBTANEXMBBDUOU-MRPWDGRQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound was tested for inhibition of human liver Cathepsin B
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 682.77, ALogP -0.93, HBA 9, HBD 7, PSA 257.48, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC
InChIKey: KSOJBBDKSAOOMV-ZHTTVDOBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 885.07, ALogP 3.69, HBA 8, HBD 8, PSA 249.2, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC
InChIKey: QXIDYPVHAGHZKK-SVTGUICBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 901.07, ALogP 3.39, HBA 9, HBD 9, PSA 269.43, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: WGLAFABBGWXLCX-LGNPPWGXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity measured in CHO cells stably transfected with the human endothelin B receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 937.2, ALogP 4.82, HBA 8, HBD 9, PSA 253.71, QED 0.04
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)CSSC12CCCCC2
InChIKey: BICDBIHLGAPMSM-IGRGDXOOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The compound was tested for the ability to displace receptor specific radioligand [3H]DPDPE
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 657.82, ALogP 1.26, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)C(=O)O
InChIKey: TUXLEAJGNKFQRS-LBTAZEDMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against Opioid receptor mu 1 in an in vitro guinea pig ileum assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.51, ALogP 1.42, HBA 5, HBD 4, PSA 132.96, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)O)N(C)C
InChIKey: BLDGRRAWEZASPT-RTFZILSDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against Opioid receptor delta 1 in mouse vas deferens assay
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 467.57, ALogP 2.02, HBA 5, HBD 3, PSA 110.18, QED 0.57
Compound (SMILES): CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: NETWGENZKBHHIR-SSKFGXFMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against Opioid receptor delta 1 in mouse vas deferens assay
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 453.54, ALogP 1.68, HBA 5, HBD 4, PSA 118.97, QED 0.51
Compound (SMILES): C=CCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: CJSCRZQGMXCHFS-VCMPKCBFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2nM
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 271.4, ALogP 3.49, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C#CCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: ZGMIZUFIKMQITG-VCMPKCBFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2nM
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 269.39, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC#CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: GIOYNGKQYISMBH-VCMPKCBFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Ki value determined against Opioid receptor kappa 1 using [3H]U69, 593 at the Kd concentration 0.95 nM
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 269.39, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): C=CCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: MAYXDSGSHFBWRT-VBSNWNEZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2nM
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 299.46, ALogP 4.27, HBA 2, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CC#N
InChIKey: SJIZBTMQJSTRNH-RMZCCROUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2nM
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 256.35, ALogP 2.44, HBA 3, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCC#N
InChIKey: ZBXVPKYRDYUGBD-CJESRSHOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2nM
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 298.43, ALogP 3.61, HBA 3, HBD 1, PSA 47.26, QED 0.86
Compound (SMILES): C#CCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: QLVSIRINICYAHG-CJESRSHOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2nM
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 283.42, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): C=CCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: VSYYZPACPYZMFH-CJESRSHOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2nM
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCC#N
InChIKey: FWTRUJOYDODEHD-VBSNWNEZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2nM
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 312.46, ALogP 4, HBA 3, HBD 1, PSA 47.26, QED 0.84
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC#N
InChIKey: GTXYIOXMYVVGEC-VCMPKCBFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2nM
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 284.4, ALogP 3.22, HBA 3, HBD 1, PSA 47.26, QED 0.87
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCC#N
InChIKey: DHJAHFWTVDJKOO-VUOHQMJNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2nM
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 270.38, ALogP 2.83, HBA 3, HBD 1, PSA 47.26, QED 0.9
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCCC#N
InChIKey: XKDFSTVBCWLGSK-SVPGJFCKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2nM
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 326.48, ALogP 4.39, HBA 3, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FAVQVALXVLMHLE-WILYLXEWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at KOR in guinea pig brain membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr by liquid scintillation counting analysis relative to control
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 298.43, ALogP 2.72, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CN1C(=O)OCC1Cc1ccc2[nH]cc([C@H]3C[C@H](N(C)C)C3)c2c1
InChIKey: SLYXECCOYYLQHN-YEFDVDDDSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 327.43, ALogP 2.97, HBA 3, HBD 1, PSA 48.57, QED 0.94
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(N)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1
InChIKey: LVZWQSSWZVLAGU-IVJVFBROSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Incorporation of [35S]GTP-gamma-S, into CHO membranes expressing human Opioid receptor kappa 1
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 300.45, ALogP 2.97, HBA 3, HBD 1, PSA 38.49, QED 0.85
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCC(c4ccccc4)c4ccccc4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GSEPPCKOQUMRLH-ISRHKJNMSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activation of human adenosine A2B receptor
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 519.01, ALogP 2.75, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: QCATUPVGQKLFCK-KZOVSVDNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 554.78, ALogP 1.73, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(Cl)ccc4OCc4ccccc4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: DGZKRHKJMSCQBD-PFBLAMEFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibition of [125I]AB-MECA binding to rat Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 569.45, ALogP 3.35, HBA 9, HBD 4, PSA 134.42, QED 0.24
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Br)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: HYFDTLBXWNFVQO-KZOVSVDNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibition of [125I]AB-MECA binding to rat Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 507.78, ALogP 1.88, HBA 8, HBD 4, PSA 125.19, QED 0.39
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CF)OCc1ccccc1
InChIKey: CAILNONEKASNSH-ZEQRLZLVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D after 30 mins by fluorometric end-point assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.52, ALogP 3.79, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2
InChIKey: IVNJEAWAFCTYOK-KCJKMGBGSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding activity against human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 431.56, ALogP 4.83, HBA 3, HBD 1, PSA 56.13, QED 0.67
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccccc3)CC1)C2
InChIKey: BYLQYVSGOUWHOF-HPOKFRIQSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding activity against human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 413.57, ALogP 4.69, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)/C=C/CN3CCCCC3)[C@H]21.Cl
InChIKey: UFCZUKYPBPXODT-OFTZGUNKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was evaluated for its inhibitory activity against trypsin using selectivity assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 397.54, ALogP 1.07, HBA 5, HBD 0, PSA 78, QED 0.65
Compound (SMILES): Nc1nc(O)c2c(n1)CCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: SCFXNVIWVSBPLO-WMGAJAHGSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Competitive inhibition of the human thymidylate synthase at 600 uM as Ki(slope) of 5,10-CH2-H4PteGlu
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 764.64, ALogP -1.15, HBA 16, HBD 10, PSA 342.08, QED 0.08
Compound (SMILES): Cc1nc(N)nc(O)c1N(CCN(C)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: PCYXASZNUXLJJV-XVQIHIMPSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Competitive inhibition of the human thymidylate synthase at 28 uM as Ki(slope) of 5,10-CH2-H4PteGlu
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 766.66, ALogP -1.13, HBA 16, HBD 9, PSA 333.29, QED 0.07
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: CELKUTCQMPOERU-JGLOYJFXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 2326.7
Compound (SMILES): CSC(=N)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: XQMJSDXMUFHKER-YIXHJXPBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 367.07, ALogP 3.14, HBA 4, HBD 3, PSA 68.47, QED 0.43
Compound (SMILES): CSC(=N)N/N=C/c1ccc2c(c1)OCO2
InChIKey: IXDXBXANPHFKBD-LFYBBSHMSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 237.28, ALogP 1.64, HBA 5, HBD 2, PSA 66.7, QED 0.47
Compound (SMILES): N=C(N)N/N=C/c1cccc(Cl)c1Cl
InChIKey: WLTSTDGGFCQWTK-YIXHJXPBSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 231.09, ALogP 1.81, HBA 2, HBD 3, PSA 74.26, QED 0.41
Compound (SMILES): N=C(N)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: CDJNPLQGLNAZGX-NYYWCZLTSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 223.19, ALogP 0.12, HBA 5, HBD 4, PSA 137.63, QED 0.25
Compound (SMILES): N#C/C(=N\Nc1ccccc1)C(=N)N1CCCCCC1
InChIKey: PJJUHTJTUHEASX-LVMDTKJSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 269.35, ALogP 2.83, HBA 4, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)c(/N=N/C(=N)S)c(O)n2Cc1ccccc1
InChIKey: MRNAUDHVHBDMPO-FMQUCBEESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 324.41, ALogP 4.65, HBA 4, HBD 3, PSA 73.73, QED 0.28
Compound (SMILES): COc1ccc(N/N=C(\C#N)C(=N)SCc2ccccc2)cc1
InChIKey: AHNCEMPSZPZZTF-RWGRRXIQSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.41, ALogP 3.9, HBA 6, HBD 2, PSA 81.26, QED 0.48
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccccc2Cl)cc1
InChIKey: ABHCKRUQSBLDMN-DJKKODMXSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 302.77, ALogP 2.74, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): Br.Cn1c(CSC(=N)N/N=C/c2ccccc2)c(Br)c(=O)n1-c1ccccc1
InChIKey: UECNSHYCBRMNOS-RSRKELGKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.36, ALogP 3.73, HBA 6, HBD 2, PSA 75.17, QED 0.36
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: VYPZWWVRCGDIMK-AFUMVMLFSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 6151 nM (pChEMBL 5.210000038146973)
Descriptors: MW 374.44, ALogP 3.66, HBA 4, HBD 3, PSA 92.72, QED 0.32
Compound (SMILES): COc1ccc(N2C(=O)CC(SC(=N)N/N=C(\C)c3cccs3)C2=O)cc1
InChIKey: VQKNVDMTYTWAPP-RGVLZGJSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.5, ALogP 3.07, HBA 7, HBD 2, PSA 94.85, QED 0.35
Compound (SMILES): N=C(N)N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIKey: UZVYOKPDOYMPGP-LICLKQGHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.36, ALogP 1.27, HBA 5, HBD 3, PSA 117.63, QED 0.33
Compound (SMILES): C/C(Cl)=C\Cn1c(O)c(/N=N/C(=N)S)c2cc(Br)ccc21
InChIKey: GXFFVQWGMMQOAK-NSFLPQOVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.69, ALogP 5.2, HBA 4, HBD 3, PSA 73.73, QED 0.29
Compound (SMILES): N#C/C(=N\Nc1ccccc1[N+](=O)[O-])C(=N)N1CCCCC1
InChIKey: PVLVDXARLIFVPR-SHOYQAJCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.32, ALogP 2.35, HBA 6, HBD 2, PSA 118.41, QED 0.38
Compound (SMILES): Cc1ccc(/N=C2\C(=S)N(c3ccc(C)cc3)C(=N)N2/N=C/c2ccc(Cl)cc2)cc1
InChIKey: QMQNOQWCKYAACP-LDBZKYBXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.98, ALogP 6.11, HBA 4, HBD 1, PSA 55.05, QED 0.39
Compound (SMILES): N=C1N(/N=C/c2ccccc2)/C(=N/c2ccccc2)C(=S)N1c1ccccc1
InChIKey: QFBPZYKOVCWBFE-KUUIOYTKSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.48, ALogP 4.84, HBA 4, HBD 1, PSA 55.05, QED 0.52
Compound (SMILES): CSC(=N)N/N=C/c1cc(C)ccc1O
InChIKey: AUYZAAGSGFULLW-WUXMJOGZSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 223.3, ALogP 1.92, HBA 4, HBD 3, PSA 68.47, QED 0.41
Compound (SMILES): C/C(Cl)=C\Cn1c(O)c(/N=N/C(=N)S)c2ccccc21
InChIKey: IWPWSPFNBHWTHL-JNKFDQBJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.79, ALogP 4.44, HBA 4, HBD 3, PSA 73.73, QED 0.33
Compound (SMILES): N=C(N/N=C/c1cccs1)SC1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIKey: QAAFWTVWOCRMTO-DJKKODMXSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 437.34, ALogP 3.43, HBA 6, HBD 2, PSA 85.62, QED 0.33