lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain synaptosomes P2 fraction
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 1486.62
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 = 1.93 nM (pChEMBL 8.710000038146973)
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 = 3.43 nM (pChEMBL 8.460000038146973)
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 = 42.7 nM (pChEMBL 7.369999885559082)
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
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](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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 = 2.06 nM (pChEMBL 8.6899995803833)
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 = 50.1 nM (pChEMBL 7.300000190734863)
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]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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 = 5.27 nM (pChEMBL 8.279999732971191)
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 = 3.13 nM (pChEMBL 8.5)
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 = 4.87 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1486.62
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 receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Displacement of [125I]ET1 from Endothelin B receptor of rat cerebellum
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 849, ALogP 1.27, HBA 9, HBD 10, PSA 291.01, QED 0.06
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: Inhibition of binding to human Melanocortin-4 receptor (hMC4R)
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for its ability to stimulate [35S]GTP-gamma-S, binding to membranes from C6 glioma cells stably expressing rat mu opioid receptor
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst4) expressed in CHO-K1 cells.
Measurement: Ki = 987 nM (pChEMBL 6.010000228881836)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst4) expressed in CHO-K1 cells.
Measurement: Ki > 1000 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst4) expressed in CHO-K1 cells.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1004.2
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-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 = 430 nM (pChEMBL 6.369999885559082)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The compound was tested for the ability to displace Opioid receptor mu 1 specific radioligand [3H]DAGO
Measurement: Ki = 4010 nM (pChEMBL 5.400000095367432)
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](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)O)N(C)C
InChIKey: BLDGRRAWEZASPT-RTFZILSDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity against Opioid receptor mu 1 iin a guinea pig ileum assay
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
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: 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 453.54, ALogP 1.68, HBA 5, HBD 4, PSA 118.97, QED 0.51
Compound (SMILES): CC#CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: GIOYNGKQYISMBH-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 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 269.39, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, 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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 45 mins by cAMP HTRF assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 298.43, ALogP 2.72, HBA 2, HBD 1, PSA 46.33, QED 0.93
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
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 A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
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(NCc4cccc(Br)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: HYFDTLBXWNFVQO-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 = 8.79 nM (pChEMBL 8.0600004196167)
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: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Pep1 as substrate incubated for 30 mins under shaking condition in presence of CaCl2 by fluorescence assay
Measurement: IC50 = 397.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 462.52, ALogP 3.79, HBA 4, HBD 2, PSA 84.5, QED 0.45
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: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: The compound was evaluated for its inhibitory activity against cathepsin G 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): 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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
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): CSC(=N)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: XQMJSDXMUFHKER-YIXHJXPBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
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: 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 = 2818.4 nM (pChEMBL 5.550000190734863)
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: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
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 Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
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): Cc1ccc2c(c1)c(/N=N/C(=N)S)c(O)n2Cc1ccccc1
InChIKey: MRNAUDHVHBDMPO-FMQUCBEESA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 16610 nM (pChEMBL 4.78000020980835)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  49045 nM (pChEMBL 4.309000015258789)
Descriptors: MW 374.44, ALogP 3.66, HBA 4, HBD 3, PSA 92.72, QED 0.32
Compound (SMILES): C/C(Cl)=C\Cn1c(O)c(/N=N/C(=N)S)c2cc(Br)ccc21
InChIKey: GXFFVQWGMMQOAK-NSFLPQOVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
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: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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: 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 = 158.5 nM (pChEMBL 6.800000190734863)
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: 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 308.79, ALogP 4.44, HBA 4, HBD 3, PSA 73.73, QED 0.33
Compound (SMILES): N=C(S)N/N=C/c1ccc(C(F)(F)F)cc1
InChIKey: UBFGBNPTIDPPMR-LHHJGKSTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 247.25, ALogP 2.49, HBA 2, HBD 3, PSA 48.24, QED 0.32
Compound (SMILES): COC(=O)c1ccc(Cn2c(O)c(/N=N/C(=N)S)c3ccccc32)o1
InChIKey: HEUOJDPWPMGZFR-VHEBQXMUSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.38, ALogP 3.72, HBA 7, HBD 3, PSA 113.17, QED 0.22
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)cc1)C(=N)N1CCCCCC1
InChIKey: HIZSAVZDDKUQKB-SXXHWBMRSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67493 nM (pChEMBL 4.171000003814697)
Descriptors: MW 303.8, ALogP 3.48, HBA 4, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): COc1ccc(C(=N)/C=C(\O)C(C)(C)C)cc1
InChIKey: WWQSDWVFTTUVGA-DDOSQFGYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.31, ALogP 3.55, HBA 3, HBD 2, PSA 53.31, QED 0.62
Compound (SMILES): N=C1/C(=N/Nc2cccc(Cl)c2)C(=O)NN1c1ccccc1
InChIKey: JFEQXRSESIUMHS-RUHDWJSOSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 313.75, ALogP 2.64, HBA 4, HBD 3, PSA 80.58, QED 0.76
Compound (SMILES): Cc1cccc2c1c(/N=N/C(=N)S)c(O)n2C1OC(CO)C(O)C(O)C1O
InChIKey: LLXCYLPTSFGQEP-VHEBQXMUSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.43, ALogP 0.58, HBA 9, HBD 7, PSA 163.88, QED 0.17
Compound (SMILES): N#C/C(=N\Nc1ccccc1F)C(=N)N1CCCCC1
InChIKey: AHRNUYWGTKTFEV-QFVQXBGYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.31, ALogP 2.58, HBA 4, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): CC1CC(C)(C)n2c(O)c(/N=N/C(=N)S)c3cccc1c32
InChIKey: LHIMHWGGFSPKNN-ISLYRVAYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 302.4, ALogP 4.54, HBA 4, HBD 3, PSA 73.73, QED 0.31
Compound (SMILES): CC1=CC(C)(C)n2c(O)c(/N=N/C(=N)S)c3cccc1c32
InChIKey: MYFRLZPLVLTIKG-ISLYRVAYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 300.39, ALogP 4.45, HBA 4, HBD 3, PSA 73.73, QED 0.31
Compound (SMILES): CCCCCCOc1ccc(N2C(=O)CC(SC(=N)N/N=C(\C)c3cccs3)C2=O)cc1
InChIKey: DXVAKFMLUVWDMR-PCLIKHOPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.64, ALogP 5.02, HBA 7, HBD 2, PSA 94.85, QED 0.17
Compound (SMILES): Cl.N=C(N)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIKey: ASRSOVLIUYPMER-WPDLWGESSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 5135 nM (pChEMBL 5.289999961853027)
Descriptors: MW 282.1, ALogP 2.61, HBA 3, HBD 4, PSA 110.61, QED 0.37
Compound (SMILES): CCCSC(=N)N/N=C/c1ccccc1O
InChIKey: QJGMILPVXAJMAR-MDWZMJQESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 237.33, ALogP 2.39, HBA 4, HBD 3, PSA 68.47, QED 0.43
Compound (SMILES): COc1ccc(N/N=C(\C#N)C(=N)N2CCCCC2)cc1
InChIKey: IOGIBCUQJOCULX-LVMDTKJSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.35, ALogP 2.45, HBA 5, HBD 2, PSA 84.5, QED 0.51
Compound (SMILES): CCCCSC(=N)N/N=C/c1ccccc1O
InChIKey: HUKIZSUOJDBGTC-NTEUORMPSA-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 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 251.35, ALogP 2.78, HBA 4, HBD 3, PSA 68.47, QED 0.33
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)N2CCCCCC2)cc1
InChIKey: QYMPACHMHMQLTD-ALKJHRAUSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 283.38, ALogP 3.14, HBA 4, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(SC(=N)N/N=C(\C)c3cccs3)C2=O)cc1
InChIKey: NCZUJHJGYMBGJG-LPYMAVHISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.56, ALogP 3.85, HBA 7, HBD 2, PSA 94.85, QED 0.3
Compound (SMILES): COc1cc2c3c(c1)c(/N=N/C(=N)S)c(O)n3C(C)(C)C=C2C
InChIKey: NMPRKKRYIYTRDX-VHEBQXMUSA-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 reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 4383 nM (pChEMBL 5.360000133514404)
Descriptors: MW 330.41, ALogP 4.46, HBA 5, HBD 3, PSA 82.96, QED 0.33
Compound (SMILES): Cc1ccc(N/N=C2/C(=N)N(c3ccccc3)NC2=O)cc1
InChIKey: DUIGWGVHCRFIQF-YNRUJBALSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.33, ALogP 2.29, HBA 4, HBD 3, PSA 80.58, QED 0.76
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)N2CCOCC2)cc1
InChIKey: XRQORULPOMYQFG-BLOLUTEISA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 271.32, ALogP 1.6, HBA 5, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(O)c(/N=N/C(=N)S)c3ccccc32)c1
InChIKey: AAXGRFUUGZCICR-QURGRASLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.43, ALogP 4.24, HBA 5, HBD 4, PSA 102.83, QED 0.24
Compound (SMILES): N=C(N)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1.O=[N+]([O-])O
InChIKey: NJPGMPJVUNDDCJ-WUBZALIBSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 310.39, ALogP 2.42, HBA 5, HBD 3, PSA 92.08, QED 0.39
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: YGTWHYDKFQWMCH-DJKKODMXSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 302.77, ALogP 2.74, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): CCO/C(O)=C(/C(=N)NC(=O)Nc1ccccc1)C(C)=O
InChIKey: DTCPVHBSNWYAIO-ACCUITESSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.31, ALogP 2.18, HBA 5, HBD 4, PSA 111.51, QED 0.29
Compound (SMILES): Br.N=c1scc(-c2ccccc2)n1/N=C/c1ccco1
InChIKey: SMIOUIMXEJUVIN-PZKBXWDHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.33, ALogP 3.17, HBA 5, HBD 1, PSA 54.28, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(/N=C2\C(=S)N(c3ccc(C(=O)OCC)cc3)C(=N)N2/N=C/c2ccccc2)cc1
InChIKey: PPWWMEHILXUKFM-LCAPISIRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 527.61, ALogP 5.19, HBA 8, HBD 1, PSA 107.65, QED 0.24
Compound (SMILES): CC1=CC(C)(C)n2c(O)c(/N=N/C(=N)S)c3c(C)ccc1c32
InChIKey: VFGNCQWEYISYNG-VHEBQXMUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.41, ALogP 4.76, HBA 4, HBD 3, PSA 73.73, QED 0.3
Compound (SMILES): N#C/C(=N\Nc1ccc(F)cc1)C(=N)N1CCCCC1
InChIKey: WWBSPSFJRHDQLC-QFVQXBGYSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 273.32, ALogP 2.58, HBA 4, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): CSC(=N)N/N=C/c1ccc([N+](=O)[O-])cc1.I
InChIKey: NHMBMMPUEUHRQI-ICSBZGNSSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 238.27, ALogP 1.82, HBA 5, HBD 2, PSA 91.38, QED 0.36
Compound (SMILES): CCN(CC)C(=N)/C(C#N)=N/Nc1ccc(C)cc1
InChIKey: MWAVANUKKAQYMB-BLOLUTEISA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 257.34, ALogP 2.61, HBA 4, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): N#C/C(=N\Nc1ccc(Br)cc1)C(=N)N1CCOCC1
InChIKey: RZHVRHKZJWVBON-JAYOHMJJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.19, ALogP 2.05, HBA 5, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): N=c1oc2ccccc2cc1C(=O)N/N=C/c1ccccc1
InChIKey: OPHPDCSXLUQDSP-XJAGPNPVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.31, ALogP 2.68, HBA 4, HBD 2, PSA 78.45, QED 0.57
Compound (SMILES): CCSC(=N)N/N=C/c1cc(C)ccc1O
InChIKey: HNCKBYKZWDVOKJ-NTUHNPAUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 237.33, ALogP 2.31, HBA 4, HBD 3, PSA 68.47, QED 0.43
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)N2CCCCC2)cc1
InChIKey: SIEYPLBBVFUPJU-LVMDTKJSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 269.35, ALogP 2.75, HBA 4, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): CCCSC(=N)N/N=C/c1cc(C)ccc1O
InChIKey: ZYSQXIWWMCFWQT-RIYZIHGNSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 251.35, ALogP 2.7, HBA 4, HBD 3, PSA 68.47, QED 0.44
Compound (SMILES): N#C/C(=N\Nc1ccccc1)C(=N)N1CCCCC1
InChIKey: VHUJLKRWQVDTSN-BLOLUTEISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.32, ALogP 2.44, HBA 4, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): CC(C)CC(/C(O)=C(\C#N)c1nc2ccccc2[nH]1)N1C(=O)c2ccccc2C1=O
InChIKey: MULWIEXWDNEWGW-SILNSSARSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.44, ALogP 4.07, HBA 5, HBD 2, PSA 110.08, QED 0.38
Compound (SMILES): N#C/C(=N\Nc1cccc(F)c1)C(=N)N1CCCCCC1
InChIKey: TXVKMIKESSPRPB-SXXHWBMRSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 287.34, ALogP 2.97, HBA 4, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): COc1ccc(/C(O)=C/C(=N)C(F)(F)F)c(O)c1
InChIKey: KXNGZJXCLPJRTB-XTVQSVGYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 261.2, ALogP 2.88, HBA 4, HBD 3, PSA 73.54, QED 0.58
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)S)cc1C
InChIKey: LGNUZGQUAFZFKS-XNTDXEJSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 232.31, ALogP 2.5, HBA 4, HBD 3, PSA 72.03, QED 0.32
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)S)c(C)c1
InChIKey: LBIBVRVLWYKSPV-XNTDXEJSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 232.31, ALogP 2.5, HBA 4, HBD 3, PSA 72.03, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=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)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChIKey: JMJJWZFCOWFIBU-AHLUYVAJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of radiolabeled CGRPalpha from human CGRP receptor
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 3789.37
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)C1CCC(NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NAIRFOQGLNOTNA-RLVFPQNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for binding affinity towards mu-opioid receptor in rat forebrain membrane using [3H]DAMGO
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1614.07
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](NN[C@H]2Cc3ccc(O)cc3NC2=O)CC(=O)N[C@H](C(=O)NN[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IURJLDFCJBKSNA-KDBOLTFKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Inhibitory concentration towards melanocortin MC4 receptor by displacing radioligand [125I]NDP-MSH
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 1528.61
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](NN[C@H]2Cc3ccc(O)cc3NC2=O)CC(=O)N[C@H](C(=O)NN[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IURJLDFCJBKSNA-HHKYUDBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Inhibitory concentration towards melanocortin MC4 receptor by displacing radioligand [125I]NDP-MSH
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1528.61
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: WKARXRIKHNCPRX-BSWNYEMISA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 5.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1599.9
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HUGAAIZUHOUHDU-RAMIDPDESA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 5.
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1509.78