lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2F)CC1
InChIKey: PKZCDDPQKFKJBR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 329.35, ALogP 3.7, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: QHGJBDZFSMLUSV-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.35, ALogP 3.7, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCC(C)=O)cc2Cl)cc1
InChIKey: KWOWHAUICILTFI-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in african green monkey COS7 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.97, ALogP 2.11, HBA 7, HBD 4, PSA 116.45, QED 0.44
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCC(C)O)cc2Cl)cc1
InChIKey: MAISLFRSPARSGN-GEMFNBEASA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in african green monkey COS7 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 480.99, ALogP 1.91, HBA 7, HBD 5, PSA 119.61, QED 0.37
Compound (SMILES): CCCc1cc(OC)c(OC)cc1O
InChIKey: ISZBIRHKLDXQMU-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of human HMG-CoA reductase after 30 mins
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 196.25, ALogP 2.36, HBA 3, HBD 1, PSA 38.69, QED 0.8
Compound (SMILES): CCCCCCCCCc1ccc(CNCCCP(O)O)cc1
InChIKey: YTTNOAFOCBYIIG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.46, ALogP 4.76, HBA 3, HBD 3, PSA 52.49, QED 0.34
Compound (SMILES): CCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: TXZJWJKTYUNDIE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 521.6 nM (pChEMBL 6.28000020980835)
Descriptors: MW 315.46, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-MLUIRONXSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](CN=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: RBJFKTLXEOJJBT-IWSPIJDZSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: In Vitro inhibition of Thymidine Monophosphatase Kinase (TMPKh)
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 361.25, ALogP 0.17, HBA 7, HBD 3, PSA 179.61, QED 0.28
Compound (SMILES): C=CCN/C(N)=N\CCCC(N)C(C)=O
InChIKey: SQSAXRFSMUPPDO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Compound was tested for binding affinity against Endothelial nitric oxide synthase
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 212.3, ALogP -0.23, HBA 3, HBD 3, PSA 93.5, QED 0.24
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3/C=C(\F)P(=O)(O)O)c2n1
InChIKey: AEMSKSDTIXCPHB-BJMVGYQFSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase in the presence of 1 mM (pi) orthophosphonate
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 365.26, ALogP 1.61, HBA 7, HBD 4, PSA 147.38, QED 0.51
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3/C=C/P(=O)(O)O)c2n1
InChIKey: ZIHFEHLASQGCRW-AATRIKPKSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase in the presence of 1 mM (pi) orthophosphonate
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 347.27, ALogP 1.31, HBA 7, HBD 4, PSA 147.38, QED 0.52
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3CC(F)(F)P(=O)(O)O)c2n1
InChIKey: INZHBYAJWMYEDY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase in the presence of 1 mM (pi) orthophosphonate
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 385.27, ALogP 1.48, HBA 7, HBD 4, PSA 147.38, QED 0.48
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3C(F)C(F)(F)P(=O)(O)O)c2n1
InChIKey: CRQHLFRDYLIVLG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase in the presence of 1 mM (pi) orthophosphonate
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 403.26, ALogP 1.94, HBA 7, HBD 4, PSA 147.38, QED 0.47
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CCCCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: SRHSAABKYJDBDV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibitory activity against Protein tyrosine phosphatase SHP-1.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 470.29, ALogP 4.71, HBA 2, HBD 4, PSA 115.06, QED 0.24
Compound (SMILES): O=c1nc(NO)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIKey: YKOWBJJOJNGCAD-SHYZEUOFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: The apparent association constant (Ki) with dTMP synthetase enzyme from chick embryo in the absence of CH2-H4 folate was evaluated
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.2, ALogP -1.2, HBA 9, HBD 5, PSA 163.37, QED 0.33
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCNCC2)c1
InChIKey: ZVDMTWWOKZXJOE-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 20989.4 nM (pChEMBL 4.679999828338623)
Descriptors: MW 465.58, ALogP 1.45, HBA 5, HBD 4, PSA 128.38, QED 0.31
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C(=O)O)CC2)c1
InChIKey: SDOWUAKIKFBMQP-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 43351.09 nM (pChEMBL 4.360000133514404)
Descriptors: MW 508.6, ALogP 2.34, HBA 5, HBD 4, PSA 153.65, QED 0.27
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)c1
InChIKey: UEBUXFJINJUMIY-RRPNLBNLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 41495.4 nM (pChEMBL 4.380000114440918)
Descriptors: MW 556.64, ALogP 3.05, HBA 5, HBD 4, PSA 153.65, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2Cc3ccccc3C=C2C(=O)O)c1
InChIKey: XTBXNIPLQUKJMI-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 53951.06 nM (pChEMBL 4.269999980926514)
Descriptors: MW 554.63, ALogP 3.48, HBA 5, HBD 4, PSA 153.65, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@H](C(=O)O)C2)c1
InChIKey: TVGVPLHQLCBZRF-GMAHTHKFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 508.6, ALogP 2.34, HBA 5, HBD 4, PSA 153.65, QED 0.27
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC[C@@H]2C(=O)O)c1
InChIKey: GNANSBQAIRJZPA-XZOQPEGZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 508.6, ALogP 2.48, HBA 5, HBD 4, PSA 153.65, QED 0.27
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC[C@H](C(=O)O)C2)c(C(C)C)c1
InChIKey: APYYAMRNTXCSIO-HOFKKMOUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 13001.7 nM (pChEMBL 4.889999866485596)
Descriptors: MW 584.78, ALogP 4.55, HBA 5, HBD 4, PSA 153.65, QED 0.22
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CC(C(=O)O)=Cc3ccccc32)c1
InChIKey: SIIOVSIYCFQWOC-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 41020.41 nM (pChEMBL 4.389999866485596)
Descriptors: MW 554.63, ALogP 3.53, HBA 5, HBD 4, PSA 153.65, QED 0.19
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(O)[C@H]2CCCN2C1=O
InChIKey: QXDWLOZJHHTTCF-CRLJADTFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor
Measurement: IC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 1036.25
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)C2(CCCC2)NC1=O
InChIKey: XATASKINOVYSLA-QKQXSSCFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1048.26
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)C2(CCCCC2)NC1=O
InChIKey: FDLHDUZIGJCBAK-WRLVAQMBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1062.29
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)C2(CC2)NC1=O
InChIKey: NEVVXMYOTHZJES-BYMRNIKTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human Melanocortin-4 receptor
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1020.21
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)C2(Cc3ccccc3C2)NC1=O
InChIKey: CZCIDYFBUVIGBB-KVVACOCFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1096.3
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: JNEKRCCXHUFBPL-RBGSVQRDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor
Measurement: IC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 1034.23
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2C[C@@]3(C)CCCC[C@@]3(C)N2C1=O
InChIKey: KHGZKFBKKYRZCD-FFQWDCJVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1116.38
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)N(C(=O)c2ccccc2)C(=O)N(C)[C@H](O)NC(=O)[C@@H](N)CSSCCNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: ZNJBANIFTCTBBH-VGDGSBMUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1137.36
Compound (SMILES): C[C@@H]1NC(=O)N[C@H](O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DUZUVYZQTYSAQK-SMWASMGWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1110.29
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N(C)[C@H](O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: ICRWYWRNSMBPNB-XZIYXFDCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1197.41
Compound (SMILES): C[C@@H]1NC(=O)N(C)[C@H](O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SEKPCRFTCJTKMS-CZNROWNISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1023.21
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)N[C@H](O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: AMSSXMFYNJXXDJ-HYJAQHSDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1124.31
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](N)CSSC[C@H](C(=O)O)NC(=O)N(C)[C@H](O)NC1=O
InChIKey: OZDREFLNGRGSTR-ATEMFORASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1034.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@@H](O)[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MWAQTMFPZSUQRQ-MAAJBBKLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 3H-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellum preparation
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 559.71, ALogP 2.62, HBA 6, HBD 6, PSA 158.9, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: SVOIYZOGBVGZOD-GYJOZPATSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 3H-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellum preparation
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 516.68, ALogP 3.76, HBA 5, HBD 5, PSA 115.81, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MWAQTMFPZSUQRQ-ZJQIPYTLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 3H-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellum preparation
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 559.71, ALogP 2.62, HBA 6, HBD 6, PSA 158.9, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MWAQTMFPZSUQRQ-RAJZJHGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 3H-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellum preparation
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 559.71, ALogP 2.62, HBA 6, HBD 6, PSA 158.9, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@@H](O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MWAQTMFPZSUQRQ-LSANMVLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 3H-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellum preparation
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 559.71, ALogP 2.62, HBA 6, HBD 6, PSA 158.9, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@H](O)C/C=C/[C@@H](O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MWAQTMFPZSUQRQ-ZZEHBAPTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 3H-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellum preparation
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 559.71, ALogP 2.62, HBA 6, HBD 6, PSA 158.9, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1
InChIKey: RYHITPRHAAWYLY-LAJGZZDBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 3H-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellum preparation
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 555.68, ALogP 1.49, HBA 5, HBD 4, PSA 147.62, QED 0.27
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@H](O)C/C=C/[C@@H](O)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: SVOIYZOGBVGZOD-BJMUYUMPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 3H-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellum preparation
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 516.68, ALogP 3.76, HBA 5, HBD 5, PSA 115.81, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)O[C@H](CO)Cc1ccccc1
InChIKey: VLEBVIXAWMWDMY-KVMIIFOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 3H-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellum preparation
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 547.69, ALogP 3.55, HBA 7, HBD 5, PSA 133.24, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)OCCc1ccccc1
InChIKey: FWZKNXOQDVISEU-JKROCSJBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 3H-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellum preparation
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 517.67, ALogP 4.19, HBA 6, HBD 4, PSA 113.01, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)O[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DCJFBZIBSWVDCC-ZJQIPYTLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 3H-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellum preparation
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 560.69, ALogP 3.05, HBA 7, HBD 5, PSA 156.1, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: UCHJCPCIOFYUCC-BLFUYLKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 3H-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellum preparation
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 546.71, ALogP 3.13, HBA 6, HBD 6, PSA 136.04, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@@H](O)[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: SVOIYZOGBVGZOD-PFTLFKNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 3H-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellum preparation
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 516.68, ALogP 3.76, HBA 5, HBD 5, PSA 115.81, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@@H](O)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: SVOIYZOGBVGZOD-RUGFHNIFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 3H-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellum preparation
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 516.68, ALogP 3.76, HBA 5, HBD 5, PSA 115.81, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: SVOIYZOGBVGZOD-JKROCSJBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 3H-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellum preparation
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 516.68, ALogP 3.76, HBA 5, HBD 5, PSA 115.81, QED 0.22
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1
InChIKey: RDLPVSKMFDYCOR-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.41, ALogP 0.35, HBA 5, HBD 3, PSA 112.73, QED 0.5
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1C(C)CCN1C
InChIKey: PMRIBROJBCQKRW-ZVBMGDMTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against sialidase (influenza A virus by enzyme inhibition assay.).
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 326.35, ALogP -1.35, HBA 6, HBD 3, PSA 125.2, QED 0.59
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CSC(=N)NCCC[C@@H](N)C(=O)O
InChIKey: NGVMVBQRKZPFLB-RXMQYKEDSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 205.28, ALogP 0.07, HBA 4, HBD 4, PSA 99.2, QED 0.29
Compound (SMILES): Cc1ccc(Nc2nccc(-c3ccnc(N4CCN(CCN)CC4)c3)n2)cc1Cl
InChIKey: RHOOHUMOHVIXEF-UHFFFAOYSA-N
Target: Cell division protein ZipA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P77173
Assay: Affinity for ZipA bacterial protein
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 423.95, ALogP 3.32, HBA 7, HBD 2, PSA 83.2, QED 0.63
Compound (SMILES): O=C(O)O
InChIKey: BVKZGUZCCUSVTD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli
Measurement: Ki = 12000000 nM (pChEMBL 1.9199999570846558)
Descriptors: MW 62.02, ALogP 0.22, HBA 1, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): O=NO
InChIKey: IOVCWXUNBOPUCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibitory activity against mouse carbonic anhydrase XIII expressed in Escherichia coli TOP 10
Measurement: Ki = 12600000 nM (pChEMBL 1.899999976158142)
Descriptors: MW 47.01, ALogP 0.14, HBA 2, HBD 1, PSA 49.66, QED 0.31
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO[PH](O)(O)O)cc1
InChIKey: LCRADRCUDVEFGB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 389.47, ALogP 2.62, HBA 6, HBD 5, PSA 116.17, QED 0.25
Compound (SMILES): O=S(O)O
InChIKey: LSNNMFCWUKXFEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli
Measurement: Ki = 18000000 nM (pChEMBL 1.75)
Descriptors: MW 82.08, ALogP -0.32, HBA 1, HBD 2, PSA 57.53, QED 0.39
Compound (SMILES): N#CO
InChIKey: XLJMAIOERFSOGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibitory activity against mouse carbonic anhydrase XIII expressed in Escherichia coli TOP 10
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 43.03, ALogP -0.16, HBA 2, HBD 1, PSA 44.02, QED 0.38
Compound (SMILES): O=C(CCCP(=O)(O)O)NO
InChIKey: AKXSFRVADDCWTF-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli DXR assessed as inhibition constant pre-incubated for 2 mins in presence of NADPH by spectrophotometric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 183.1, ALogP -0.55, HBA 3, HBD 4, PSA 106.86, QED 0.27
Compound (SMILES): CC(N)=O.N=C(N)NCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: KXHBBBUKBKQMJI-MYMWKKEBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 641.82
Compound (SMILES): CC(N)=O.N=C(N)NCCC[C@H](NC(=O)CCc1c[nH]cn1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: SPYDPRDTJPZMNB-ZZTPZCMESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 631.78
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCc1ccccc1CN)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: VNCQBNHQNIUYJC-RDAHNBDFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity towards human Melanocortin 3 Receptor
Measurement: Ki = 7061 nM (pChEMBL 5.150000095367432)
Descriptors: MW 611.79, ALogP 2.6, HBA 5, HBD 6, PSA 166.43, QED 0.09
Compound (SMILES): N#Cc1cccc(-c2nc(NC(=O)O)sc2-n2cncn2)c1
InChIKey: ALMKXOHIUFCWIE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptors transfected in CHO cells
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 312.31, ALogP 2.35, HBA 7, HBD 2, PSA 116.72, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CSC/C=C(\CC=C(C)C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIKey: VQFNFRQNLQVQIW-YDBAKGBQSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32584
Assay: Inhibitory concentration against isoprenyl-cysteine carboxyl methyltransferase
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 421.65, ALogP 6.06, HBA 3, HBD 2, PSA 66.4, QED 0.26
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O
InChIKey: AEOBEOJCBAYXBA-KQYNXXCUSA-N
Target: 2-dehydropantoate 2-reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9J4
Assay: Binding affinity to Escherichia coli KPR
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 427.2, ALogP -1.75, HBA 11, HBD 6, PSA 232.6, QED 0.28
Compound (SMILES): NC(=O)C1=CN(C2OC(COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C=CC1
InChIKey: BOPGDPNILDQYTO-CGXMUHRRSA-N
Target: 2-dehydropantoate 2-reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9J4
Assay: Binding affinity to Escherichia coli KPR
Measurement: Kd = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 665.45, ALogP -2.69, HBA 18, HBD 8, PSA 317.62, QED 0.11
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@H](C1)C2
InChIKey: UKCBMHDZLYYTMI-VUWPPUDQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition Assay: AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellman et al., using recombinant human AChE (hAChE) and Electrophorus electricus (ee) AChE and acetylthiocholine iodide as substrate (cf. G. L. Ellman et al., New and Rapid Colorimetric Determination of Acetylcholinesterase Activity Biochem. Pharmacol. 1961, vol. 7, pp. 88-95). For eeAChE inhibitory activity determination, the reaction took place in a final volume of 300 uL of 0.1 M phosphate-buffered solution pH 8.0, containing 0.03 unit/mL of ee AChE and 333 uM 5,5'-dithiobis(2-nitrobenzoic) acid (DTNB) solution used to produce the yellow anion of 5-thio-2-nitrobenzoic acid. Inhibition curves were performed in duplicates using at least 10 increasing concentrations of inhibitor and preincubating at 37° C. for 20 min. One duplicate sample without inhibitor was always present to yield 100% of AChE activity. Then, substrate acetylthiocholine (450 uM) was added and the reaction was developed at 37° C. for 5 min. The color production was measured at 414 nm.
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cn1ncc2nc(N3CCCC(N)C3)n(Cc3cccc(CC#N)c3)c2c1=O
InChIKey: KZOGZNFAAFZJNU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of h-DPP8
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 377.45, ALogP 1.17, HBA 8, HBD 1, PSA 105.76, QED 0.73
Compound (SMILES): Cn1c(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2c(=O)n1C
InChIKey: CYAKDIJEPAWQMA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Human DPPIV plasma binding (0% plasma)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.45, ALogP 0.28, HBA 9, HBD 1, PSA 114.87, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCCC(N)C3)n2Cc2ccccc2C#N)n(C)c1=O
InChIKey: XJNKUWDMCBZMTG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of h-DPPIV
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.45, ALogP 0.28, HBA 9, HBD 1, PSA 114.87, QED 0.68
Compound (SMILES): CN1C(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2C1=O
InChIKey: WVRGIUWTFUXDGX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of h-DPPIV
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.41, ALogP 0.96, HBA 7, HBD 1, PSA 108.25, QED 0.81
Compound (SMILES): NC1CCCN(c2nc3c(n2Cc2ccccc2C(F)(F)F)C(=O)c2ccccc2C3=O)C1
InChIKey: RYSKFXDNLZWOKH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of h-DPP9
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 454.45, ALogP 3.65, HBA 6, HBD 1, PSA 81.22, QED 0.51
Compound (SMILES): Cn1ncc2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2c1=O
InChIKey: LHKIRHVRGCKYKZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of h-DPP8
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 363.43, ALogP 0.98, HBA 8, HBD 1, PSA 105.76, QED 0.74
Compound (SMILES): O=C(O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1
InChIKey: GSASOFRDSIKDSN-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 308.34, ALogP 2.67, HBA 6, HBD 2, PSA 100.38, QED 0.81
Compound (SMILES): CC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)O)OC2C(=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)N(C(=O)[C@H]3CCN(C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](Cc4ccc(O)cc4)N(C)C(=O)CCc4ccc(O)cc4)C3)[C@@H](CCCCN)C(N)=O)c(Cl)c(Cl)c1C(=O)O)CC1C(=NC(C)(C)CC1C)C2S(=O)(=O)O
InChIKey: SVLGRIWNJNOFJU-CRAMPYNJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 2060.67
Compound (SMILES): CN(C(=O)CCc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CC[C@H](C(=O)N(C(=O)c2ccc(-c3c4ccc(=N)c(S(=O)(=O)O)c-4oc4c(S(=O)(=O)O)c(N)ccc34)c(C(=O)O)c2)[C@@H](CCCCN)C(N)=O)C1
InChIKey: JTPJNKPWLHDAAT-RHFIIQKYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1629.75
Compound (SMILES): CN(C)c1ccc2nc3c(C(=O)O)cc(=O)c(O)c-3oc2c1
InChIKey: YBGOLOJQJWLUQP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.27, ALogP 1.76, HBA 6, HBD 2, PSA 103.87, QED 0.69
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: YPAJYCVUCIUYLQ-UHFFFAOYSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of human factor 5a light chain binding to immobilized phospholipid by surface plasmon resonance assay
Measurement: IC50 = 14070 nM (pChEMBL 4.849999904632568)
Descriptors: MW 459.29, ALogP 4.96, HBA 4, HBD 3, PSA 104.73, QED 0.46
Compound (SMILES): Cc1nccn1CC#CCOc1ccon1
InChIKey: MAGHIFWNWZHPQG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 217.23, ALogP 1.26, HBA 5, HBD 0, PSA 53.08, QED 0.73
Compound (SMILES): O=S(=O)(O)c1cc(N=C=S)ccc1/C=C/c1ccc(N=C=S)cc1S(=O)(=O)O
InChIKey: YSCNMFDFYJUPEF-OWOJBTEDSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at P2Y6R (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 454.53, ALogP 3.82, HBA 8, HBD 2, PSA 133.46, QED 0.29
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@H]3OC(/C=C/c4ccccc4)O[C@H]32)c(=O)[nH]1
InChIKey: DONCKZVPIFVLNP-IKEXYPAYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 904.45, ALogP -1.09, HBA 21, HBD 8, PSA 382.45, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@H]4OC(/C=C/c5ccccc5)O[C@H]43)[C@H]3OC(/C=C/c4ccccc4)O[C@H]32)c(=O)[nH]1
InChIKey: MLABQXIDLWLZOV-FQBVJYJHSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1018.6
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]2O[C@@H](Cc3ccccc3)O[C@H]21
InChIKey: XXBDXMXSPVACAN-AJKMGBEJSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 13940 nM (pChEMBL 4.860000133514404)
Descriptors: MW 529.34, ALogP 0.88, HBA 12, HBD 4, PSA 210.6, QED 0.3
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: NPEOZNAZFLOGJY-XNIJJKJLSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 546.33, ALogP 0.32, HBA 12, HBD 7, PSA 247.71, QED 0.19
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: JPNWHMPVXHYIKN-WWMDGMSNSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity evaluated as change in the level of cytosolic calcium in 1321N astrocytoma cells infected with a retrovirus encoding the human P2Y6 receptor
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 710.33, ALogP -4.31, HBA 19, HBD 9, PSA 357.92, QED 0.09
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: YOAHKNVSNCMZGQ-WGIMJHEJSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 836.39, ALogP -2.45, HBA 25, HBD 10, PSA 433.97, QED 0.06
Compound (SMILES): Nc1cccc(C(F)(F)F)c1
InChIKey: VIUDTWATMPPKEL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 161.13, ALogP 2.29, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): Clc1cccc2c1CN(NC1=NCCN1)C2
InChIKey: OYLPBTPLAUXYTB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 236.71, ALogP 1.12, HBA 4, HBD 2, PSA 39.66, QED 0.77
Compound (SMILES): COc1cc(O)ccc1/C=C1\CCCN=C1c1cccnc1
InChIKey: KXAAIPFSUGPVMQ-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human cloned wild-type alpha7 nAChR expressed in Xenopus laevis oocytes assessed as channel opening by voltage clamp electrophysiology
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 294.35, ALogP 3.46, HBA 4, HBD 1, PSA 54.71, QED 0.94
Compound (SMILES): CC(=O)c1sc(C(C)(C)C)cc1NC(=O)c1ccccc1C(=O)O
InChIKey: FQRPHLJLYPTTQW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.42, ALogP 4.2, HBA 4, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): O=C(O)C1CC=C(Cl)CC1C(=O)NCC1OCCc2ccccc21
InChIKey: ZIPVWQKDALFCRB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.81, ALogP 2.65, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): Nc1ncnc2c1ncn2CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: MELHEUHXJKQZNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K65R mutant expressed in Escherichia coli using calf thymus DNA substrate
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 433.15, ALogP -0.21, HBA 11, HBD 5, PSA 229.44, QED 0.25
Compound (SMILES): COc1cccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)c1
InChIKey: INZMANTZZFBIJO-UKTHLTGXSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of Glyoxalase-1 (unknown origin) assessed as inhibition of S-D-lactoylglutathione formation using MG and reduced glutathione as substrate by spectrophotometric method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 325.39, ALogP 4.32, HBA 4, HBD 1, PSA 59.42, QED 0.76
Compound (SMILES): CC(=O)c1sccc1NC(=O)c1ccccc1C(=O)O
InChIKey: JBPSIUJQSLGDHC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.31, ALogP 2.9, HBA 4, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): N#C[C@]1(NC(=O)[C@@H](N)Cc2ccccc2F)C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ACLOSPXSOURJGD-UEXRLZNCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 10 mins
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 323.37, ALogP 2.26, HBA 3, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): N#C[C@]1(NC(=O)C(N)Cc2cncs2)C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: AJGLLPBWNPILPL-ABULVECESA-N
Target: Cathepsin G (SINGLE PROTEIN), Mus musculus
UniProt: P28293
Assay: Inhibition of cathepsin G activation in beta-estradiol differentiated mouse EcoM-G cells after 24 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.4, ALogP 1.58, HBA 5, HBD 2, PSA 91.8, QED 0.88
Compound (SMILES): CCCCC(CC)C(=O)O
InChIKey: OBETXYAYXDNJHR-UHFFFAOYSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): O=C(O)C(=O)Cc1ccccc1
InChIKey: BTNMPGBKDVTSJY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 164.16, ALogP 0.88, HBA 2, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): O=C(O)CCCC(=O)O
InChIKey: JFCQEDHGNNZCLN-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: TP_TRANSPORTER: inhibition of 6-Carboxyfluorescein uptake in OAT1-expressing CHO cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 132.11, ALogP 0.33, HBA 2, HBD 2, PSA 74.6, QED 0.58
Compound (SMILES): O=C(O)C[S+]([O-])c1ccc2c3c(cccc13)C(=O)c1ccccc1-2
InChIKey: WUJCZHVABXHBKL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 336.37, ALogP 3.24, HBA 3, HBD 1, PSA 77.43, QED 0.58
Compound (SMILES): CC1=CC2=NCC(C(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CN2C=C1.Cl
InChIKey: YUJFUEIRBPYIEN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as conversion of [gamma-14C]L-arginine to [14C]L-citrulline by radioactive assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.43, ALogP 4.21, HBA 4, HBD 0, PSA 56.46, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc(C(=O)C3CN=C4C=C(C)C=CN4C3)cc2)cc1.Cl
InChIKey: VESYKGZYBOUFOV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as conversion of [gamma-14C]L-arginine to [14C]L-citrulline by radioactive assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 358.44, ALogP 4.35, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(=O)O)CN2CCc3cc(F)ccc32)c1
InChIKey: YLLKTSVLFWTXPB-UNMCSNQZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 499.58, ALogP 3.39, HBA 5, HBD 3, PSA 107.97, QED 0.46
Compound (SMILES): CN(C)C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: DFQVTIQWMNGTMT-JXMROGBWSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 414.53, ALogP 3.64, HBA 4, HBD 2, PSA 86.71, QED 0.72
Compound (SMILES): CN(C)c1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(O)cc1
InChIKey: ZKNXMCKPBXLKLZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of (-)-[9-3H]bremazocine binding to delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.79
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCc4ccc(-c5ccccc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: KKSPQOQIXQXMLV-WTBOZYSNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 464.65, ALogP 6.22, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): C[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: UPKKNBLBSMFFIU-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]hCXCL8 from human CXCR1 receptor expressed in BaF3 cells
Measurement: IC50 = 3058 nM (pChEMBL 5.510000228881836)
Descriptors: MW 379.42, ALogP 2.61, HBA 6, HBD 3, PSA 98.74, QED 0.45