lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)CN)C(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)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)NC1=O
InChIKey: XXUOOQREUFQRJA-GHKDZDAUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against H197A mutant NK1 receptor using [125]SP radioligand in COS cells.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1674.9
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N(C)[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: JLVYGABEEQULEF-BAVZVXLKSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1177.85
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)N(C)C1=O
InChIKey: MSWFNPUZJAYOBL-WWAIVDATSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 receptor expressed on CHO cells
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1177.85
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O
InChIKey: BOHSAABACOZNKD-HHBRSWSWSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 receptor expressed on CHO cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 1166.83
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: PDOUJSYSARKFTN-PIUBAMQRSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 receptor expressed on CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1163.82
Compound (SMILES): CN[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC1=O
InChIKey: RBIZCBUWXBSJIE-BTGDNJPVSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 receptor expressed on CHO cells
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1177.85
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1CSSC[C@H](N(C)C(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]([C@H](C)O)C(=O)N1
InChIKey: SKFKNQHPGPNIOI-CMVVUTCKSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 receptor expressed on CHO cells
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1157.43
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: ZGBQWTWDBMDEHO-LDXNCXQMSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 receptor expressed on CHO cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1177.85
Compound (SMILES): C[C@H](O)[C@@H]1C(=O)N[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N1C
InChIKey: OZWIJOUQWBWOHR-WWAIVDATSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 receptor expressed on CHO cells
Measurement: Ki = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1177.85
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: YJWANTNZRKLFSZ-SCMDRVECSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 receptor expressed on CHO cells
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1191.88
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: RENOENXJSIVTHJ-BAVZVXLKSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 receptor expressed on CHO cells
Measurement: Ki = 5.98 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1177.85
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)N(C)C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: AOPLAOVEFIRXSX-HESZJGRPSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1177.85
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2cccnc2)CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O
InChIKey: GJVAKQGAMVAOPF-BNUPHMBQSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 receptor expressed on CHO cells
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 1133.37
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O
InChIKey: CAOPMDVFFKIBHG-WKHKIOIGSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 receptor expressed on CHO cells
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 1182.44
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)C(N)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: QWYIBKNSFVTYCY-KBWUYKBHSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1121.74
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@@H](N)CCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: QPOBLZWCQGCTGO-KWEFLOHWSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1135.77
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H](N(C)C(=O)C(N)Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]([C@H](C)O)C(=O)N1)C(c1ccccc1)c1ccccc1
InChIKey: YAYWDFOWCWBWEH-OYYDMNGWSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 receptor expressed on CHO cells
Measurement: Ki = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1217.92
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JJHMASGARAAWFO-MQDBWYGVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]BH-CCK-8 binding to Cholecystokinin type A receptor of rat pancreatic tissue
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 897.04, ALogP 2.12, HBA 9, HBD 9, PSA 282.22, QED 0.04
Compound (SMILES): CC(C)C[C@H](N)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: PDGQBIYMLALKTR-FIQHERPVSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition against Aminopeptidase P from human platelets.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 328.41, ALogP -1.3, HBA 5, HBD 4, PSA 138.75, QED 0.46
Compound (SMILES): CC(C)C[C@@H](N)[C@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: PDGQBIYMLALKTR-USZNOCQGSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition against Aminopeptidase P from human platelets.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 328.41, ALogP -1.3, HBA 5, HBD 4, PSA 138.75, QED 0.46
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), Mus musculus
UniProt: P32300
Assay: Agonistic activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically evoked twitch
Measurement: IC50 = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 496.56, ALogP 0.67, HBA 6, HBD 5, PSA 176.05, QED 0.34
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells
Measurement: Ki = 6.96 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1038.22
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: In vitro inhibition of radioligand binding to human Somatostatin receptor type 5 expressed in CHO-K1 cells.
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: In vitro inhibition of radioligand binding to human Somatostatin receptor type 5 expressed in CHO-K1 cells.
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: In vitro inhibition of radioligand binding to human Somatostatin receptor type 5 expressed in CHO-K1 cells.
Measurement: Ki = 100.7 nM (pChEMBL 7)
Descriptors: MW 1004.2
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 delta-receptor specific radioligand [3H]DSLET
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 657.82, ALogP 1.26, HBA 9, HBD 7, PSA 199.95, QED 0.21
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), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of guinea pig brain membranes
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
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 A2a (SINGLE PROTEIN), Mus musculus
UniProt: Q60613
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from mouse recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 6390 nM (pChEMBL 5.190000057220459)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 83.7 nM (pChEMBL 7.079999923706055)
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: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
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: 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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 367.07, ALogP 3.14, HBA 4, HBD 3, PSA 68.47, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)c(/N=N/C(=N)S)c(O)n2Cc1ccccc1
InChIKey: MRNAUDHVHBDMPO-FMQUCBEESA-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 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: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 8670 nM (pChEMBL 5.059999942779541)
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: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.77, ALogP 2.74, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: VYPZWWVRCGDIMK-AFUMVMLFSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
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: 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 = 100000 nM (pChEMBL 4)
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: 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 = 3162.3 nM (pChEMBL 5.5)
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: 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 = 3162.3 nM (pChEMBL 5.5)
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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
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: 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 = 1000 nM (pChEMBL 6)
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: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
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: 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 > 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: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67493 nM (pChEMBL 4.171000003814697)
Descriptors: MW 303.8, ALogP 3.48, HBA 4, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): N=C1/C(=N/Nc2cccc(Cl)c2)C(=O)NN1c1ccccc1
InChIKey: JFEQXRSESIUMHS-RUHDWJSOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
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: 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 = 10650 nM (pChEMBL 4.96999979019165)
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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
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: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
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: 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 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: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 472.64, ALogP 5.02, HBA 7, HBD 2, PSA 94.85, QED 0.17
Compound (SMILES): CCCSC(=N)N/N=C/c1ccccc1O
InChIKey: QJGMILPVXAJMAR-MDWZMJQESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 237.33, ALogP 2.39, HBA 4, HBD 3, PSA 68.47, QED 0.43
Compound (SMILES): CCCCSC(=N)N/N=C/c1ccccc1O
InChIKey: HUKIZSUOJDBGTC-NTEUORMPSA-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 = 3162.3 nM (pChEMBL 5.5)
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: 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 = 2238.7 nM (pChEMBL 5.650000095367432)
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: 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 = 15848.9 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: 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 = 1995.3 nM (pChEMBL 5.699999809265137)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.33, ALogP 2.29, HBA 4, HBD 3, PSA 80.58, QED 0.76
Compound (SMILES): N=C(N)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1.O=[N+]([O-])O
InChIKey: NJPGMPJVUNDDCJ-WUBZALIBSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: 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 = 12981 nM (pChEMBL 4.889999866485596)
Descriptors: MW 302.77, ALogP 2.74, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): Br.N=c1scc(-c2ccccc2)n1/N=C/c1ccco1
InChIKey: SMIOUIMXEJUVIN-PZKBXWDHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without 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), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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: 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 = 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: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 238.27, ALogP 1.82, HBA 5, HBD 2, PSA 91.38, QED 0.36
Compound (SMILES): N#C/C(=N\Nc1ccc(Br)cc1)C(=N)N1CCOCC1
InChIKey: RZHVRHKZJWVBON-JAYOHMJJSA-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 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: 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 = 6309.6 nM (pChEMBL 5.199999809265137)
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: 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 = 50118.7 nM (pChEMBL 4.300000190734863)
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: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
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: 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 = 3162.3 nM (pChEMBL 5.5)
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: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
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: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.34, ALogP 2.97, HBA 4, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)S)cc1C
InChIKey: LGNUZGQUAFZFKS-XNTDXEJSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 232.31, ALogP 2.5, HBA 4, HBD 3, PSA 72.03, QED 0.32
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for binding affinity towards delta-opioid receptor in rat forebrain membrane using [3H]DPDPE
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
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]-hAGRP(82-132)
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
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]-hAGRP(82-132)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1528.61
Compound (SMILES): C[C@H](NC(=O)CN)C(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)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)NC1=O
InChIKey: XXUOOQREUFQRJA-GHKDZDAUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against H265A mutant NK1 receptor using [125]SP radioligand in COS cells.
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 1674.9
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JJHMASGARAAWFO-MQDBWYGVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards Cholecystokinin type B receptor in rat cortex synaptosomes using [125I]BH-CCK-8 as radioligand
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 897.04, ALogP 2.12, HBA 9, HBD 9, PSA 282.22, QED 0.04
Compound (SMILES): CC(C)C[C@H](N)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: PDGQBIYMLALKTR-FIQHERPVSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition against Prolidase from pig kidney.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 328.41, ALogP -1.3, HBA 5, HBD 4, PSA 138.75, QED 0.46
Compound (SMILES): CC(C)C[C@@H](N)[C@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: PDGQBIYMLALKTR-USZNOCQGSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition against Prolidase from pig kidney.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 328.41, ALogP -1.3, HBA 5, HBD 4, PSA 138.75, QED 0.46
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), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically evoked twitch
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 496.56, ALogP 0.67, HBA 6, HBD 5, PSA 176.05, QED 0.34
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration against human melanocortin 5 receptor (hMC5R) in HEK293 cells
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1038.22
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst1) expressed in hSF6 cells.
Measurement: Kd = 13183 nM (pChEMBL 4.880000114440918)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst1) expressed in hSF6 cells.
Measurement: Kd = 3550 nM (pChEMBL 5.449999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst1) expressed in hSF6 cells.
Measurement: Kd = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 1004.2
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 delta-receptor specific radioligand [3H]DPDPE
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 657.82, ALogP 1.26, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FAVQVALXVLMHLE-WILYLXEWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from Opioid receptor delta 1 of guinea pig brain membranes
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
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(Br)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: HYFDTLBXWNFVQO-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 = 0.9 nM (pChEMBL 9.050000190734863)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 65.6 nM (pChEMBL 7.179999828338623)
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: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated for its inhibitory activity against dog neutrophil elastase using whole blood assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 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): 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: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.07, ALogP 3.14, HBA 4, HBD 3, PSA 68.47, QED 0.43