lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(N)=O
InChIKey: GOGYOJLEICLZPO-IIFQFWMTSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck SH2-domain in ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 690.75, ALogP -0.85, HBA 9, HBD 8, PSA 274.63, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N(Cc1ccc(O)cc1)c1ccc(F)c(NC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)c1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: UFAYBCJRXVTTCW-OTEZZXHMSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Tested for binding affinity against Neurotensin receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 730.88, ALogP 5.24, HBA 8, HBD 7, PSA 212.42, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N(Cc1ccc(F)cc1)c1cccc(NC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)c1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JORDGPSSWUCKKY-XTPLGNKUSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Tested for binding affinity against Neurotensin receptor
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 714.88, ALogP 5.53, HBA 7, HBD 6, PSA 192.19, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N(Cc1ccc(O)cc1)c1cccc(NC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)c1F)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: BGIYDMZGLBZGIU-RONPGKLQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Tested for binding affinity against Neurotensin receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 730.88, ALogP 5.24, HBA 8, HBD 7, PSA 212.42, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)c1cccc(NC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)c1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: BGPZOYLRSPYCKJ-LREDJQJJSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Tested for binding affinity against Neurotensin receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 711.9, ALogP 4.83, HBA 8, HBD 7, PSA 209.18, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N(Cc1ccc(O)cc1)c1cccc(NC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)c1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: NZLJNVBWMGKNMM-XTPLGNKUSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Tested for binding affinity against Neurotensin receptor
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 712.89, ALogP 5.1, HBA 8, HBD 7, PSA 212.42, QED 0.1
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: VVIYTKUUQHJMTQ-FXSKREIISA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 569.87, ALogP 7.62, HBA 3, HBD 3, PSA 86.63, QED 0.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@H](C)CC)[C@H](C)CC
InChIKey: POYLSUREGUKHOD-BVUYPQBNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 3581.24
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@H](C)CC)[C@H](C)CC)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: BYXIIQICFOHBMN-BICBBIRHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 3594.19
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@H](C)CC)[C@H](C)CC)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC1=O
InChIKey: HPYIIXJJVYSMCV-MMXCLQGXSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 3563.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@H](C)CC)[C@H](C)CC)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O
InChIKey: CJCOVJOOLONIPG-ULKLKXEZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 3485.1
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)c1ccccc1
InChIKey: NRYHNFJZVXIWQC-UKIQKLBQSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 472.61, ALogP 3.14, HBA 5, HBD 5, PSA 115.73, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](S)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
InChIKey: UOXNFAVZGOZSKT-STECZYCISA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 410.54, ALogP 1.99, HBA 5, HBD 5, PSA 115.73, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)N1C(C(=O)O)CC2CCCCC21
InChIKey: DYLYXTDDXPNHHM-OZSYNXCXSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 398.57, ALogP 2.72, HBA 4, HBD 3, PSA 86.71, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)COCCOCCNC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChIKey: WJTNUAPHJUPOEL-LDJOPDBLSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: In vitro ability to displace [125 I]CGRP from Calcitonin gene-related peptide type receptor at 4 degrees Centigrade in rabbit lung
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 3188.64
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(N)C[C@@H](O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O
InChIKey: YHDUTAZHCZODDF-LKNUUUOZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: binding affinity towards HIV-1 Protease enzyme
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 610.8, ALogP 3.49, HBA 7, HBD 5, PSA 152.01, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)OC)C(=O)CF
InChIKey: OHFCPEPMEKPKIL-LWSHRDBSSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant Caspase-3 enzyme
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 410.44, ALogP 1.91, HBA 6, HBD 2, PSA 110.8, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: XECWLWGUDXUJJN-XTIDWKMFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant Caspase-3 enzyme
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 396.42, ALogP 1.83, HBA 5, HBD 3, PSA 121.8, QED 0.52
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: KNKMTYCNKILWSN-GQJSHCFHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: binding affinity towards HIV-1 Protease enzyme
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 778.01, ALogP 2.29, HBA 7, HBD 7, PSA 217.69, QED 0.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(N)C[C@@H](O)[C@@H]2Cc3ccc(cc3)OCCCCC(=O)N[C@@H](C(C)C)C(=O)N2)Cc2ccc(cc2)OCCCNC1=O
InChIKey: PIDIYHLRPPOBRW-TUXISHSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: binding affinity towards HIV-1 Protease enzyme
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 707.91, ALogP 2.78, HBA 8, HBD 6, PSA 181.11, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1cc(=O)c(O)co1)C(=O)OCc1cc(=O)c(O)co1
InChIKey: QWWPGALYBAXRTG-BTDLBPIBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Compound was evaluated for inhibition of tyrosinase enzyme.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 423.37, ALogP 1.39, HBA 10, HBD 3, PSA 165.51, QED 0.53
Compound (SMILES): C[C@H](N)C(=O)NCC(=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](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-QYXZBPAHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-1 receptor expressed on CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1637.91
Compound (SMILES): C[C@H](O)[C@@H](NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: FJFHRLOYVRDSRR-QKOIMYGBSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 582.59, ALogP 3.56, HBA 6, HBD 5, PSA 162.26, QED 0.18
Compound (SMILES): Cl.O=C1Nc2ccc(-c3cccnc3)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: FIGCSMLMEFLPMM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRaf1 kinase in cascade assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.14, ALogP 5.47, HBA 3, HBD 2, PSA 62.22, QED 0.49
Compound (SMILES): Oc1c(Br)cc(C=C2c3cc(I)ccc3NC2O)cc1Br
InChIKey: UFKSWYKDQZBJTH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRaf1 kinase in cascade assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 522.96, ALogP 4.81, HBA 3, HBD 3, PSA 52.49, QED 0.47
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=Cc1cc(Br)c(O)c(Br)c1)C(=O)N2
InChIKey: XGIIRMLBZISRPR-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 12981.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 453.09, ALogP 4.2, HBA 4, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): Cl.Nc1nc(-c2ccc3c(c2)C(=Cc2cc(Br)c(O)c(Br)c2)C(=O)N3)cs1
InChIKey: UBABNUZHWFXYNS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Evaluated for the binding affinity towards vasopressin (V1A) receptor in rat liver membrane using [3H]AVP as radioligand
Measurement: Ki = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 493.18, ALogP 5.12, HBA 5, HBD 3, PSA 88.24, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(CCc4ccncc4)c32)cc1
InChIKey: YMXPTERDVSXRPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 421.48, ALogP 2.28, HBA 6, HBD 3, PSA 126.54, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NC=C2C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: LTYGAJVXAFJKSY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 372.43, ALogP 2.35, HBA 6, HBD 3, PSA 114.18, QED 0.61
Compound (SMILES): O=C1Nc2ccccc2/C1=C/Nc1ccc(-n2cncn2)cc1
InChIKey: KMHXVUCYJPXSIV-DHDCSXOGSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of receptor Tyrosine kinase A, TrkA (nerve growth factor receptor)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 303.32, ALogP 2.67, HBA 5, HBD 2, PSA 71.84, QED 0.73
Compound (SMILES): O=C1Nc2ccccc2/C1=C/Nc1ccc2[nH]c(=O)[nH]c2c1
InChIKey: WPAUHINVDSQAEQ-FLIBITNWSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of receptor Tyrosine kinase A, TrkA (nerve growth factor receptor)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 292.3, ALogP 2.26, HBA 3, HBD 4, PSA 89.78, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UGKCASUMDGHTLI-UVTDQMKNSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of receptor Tyrosine kinase A, TrkA (nerve growth factor receptor)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 329.38, ALogP 2.46, HBA 4, HBD 3, PSA 87.3, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C2\C(=O)Nc3ccccc32)c1
InChIKey: KCVNXJLUFNZAMY-LCYFTJDESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of receptor Tyrosine kinase A, TrkA (nerve growth factor receptor)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 315.35, ALogP 1.74, HBA 4, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): COc1ccc(Nc2ncc(-c3ccccc3)o2)cc1OC.Cl
InChIKey: CKZWKYHFXVABMB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 296.33, ALogP 4.1, HBA 5, HBD 1, PSA 56.52, QED 0.77
Compound (SMILES): Cl.N#Cc1cccc(Nc2ncc(-c3ccccc3)o2)c1
InChIKey: UMRCHWHZJBYWLH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 261.28, ALogP 3.96, HBA 4, HBD 1, PSA 61.85, QED 0.77
Compound (SMILES): COc1ccccc1Nc1ncc(-c2ccccc2)o1.Cl
InChIKey: IHXLWHUWFVFLCY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 266.3, ALogP 4.09, HBA 4, HBD 1, PSA 47.29, QED 0.77
Compound (SMILES): O=S(=O)(CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)c1ccccc1
InChIKey: MTHDVQYDQJZAFB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 643.14, ALogP 7.57, HBA 8, HBD 2, PSA 106.35, QED 0.13
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CCN)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: ZNQRTKUBYISFTI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.39, ALogP 0.12, HBA 10, HBD 3, PSA 156.92, QED 0.41
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCNCC3)c21.O=C(O)C(F)(F)F
InChIKey: JZMFBTBVTPAGEQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.49, ALogP 1.58, HBA 10, HBD 3, PSA 137.14, QED 0.52
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC3CCNCC3)c21.O=C(O)C(F)(F)F
InChIKey: KKMDOYLDYOJWIA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.47, ALogP 1.34, HBA 10, HBD 3, PSA 137.14, QED 0.54
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OC[C@@H](O)CO)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: JVAPIYLPNKDKAQ-KGLIPLIRSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 kinase domain expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.97, ALogP 3.71, HBA 8, HBD 3, PSA 119.83, QED 0.33
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OCC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: OPJOIUDMJCRLNO-QGZVFWFLSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 25902.3 nM (pChEMBL 4.590000152587891)
Descriptors: MW 558.63, ALogP 6.07, HBA 7, HBD 1, PSA 82.61, QED 0.28
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OCC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: FCJBLTLQBCHRIE-QGZVFWFLSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 525.07, ALogP 5.7, HBA 7, HBD 1, PSA 82.61, QED 0.32
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: GILNGUYOGYOZMP-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 kinase domain expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 511.05, ALogP 5.45, HBA 7, HBD 1, PSA 82.61, QED 0.36
Compound (SMILES): Cl.ON=C1CCc2cc(-c3nc(C4CCNCC4)[nH]c3-c3ccncc3)ccc21
InChIKey: AVKVYZAPGSRUOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to B-Raf by fluorescene ligand binding assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 373.46, ALogP 3.73, HBA 5, HBD 3, PSA 86.19, QED 0.48
Compound (SMILES): CN(C)CCOc1ccc(-c2cc(-c3ccc4c(c3)CCC4=NO)c(-c3ccncc3)o2)cc1.Cl
InChIKey: FFOSNUOJQDXQME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to B-Raf by fluorescene ligand binding assay
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 453.54, ALogP 5.74, HBA 6, HBD 1, PSA 71.09, QED 0.29
Compound (SMILES): Cc1nn(C)c2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc12.Cl
InChIKey: DQBBVXOEACBXDP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2-mediated proliferation of HUVEC
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1C.Cl.Cl
InChIKey: NJQSZNSQWNSIHJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2-mediated proliferation of HUVEC
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): O=C(O)c1ccc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O
InChIKey: GIWPTIALDGRHLG-UHFFFAOYSA-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 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 297.22, ALogP 2.07, HBA 5, HBD 1, PSA 114.58, QED 0.57
Compound (SMILES): CC1=NNC(=O)C1C(c1ccc(F)cc1)C(C#N)C#N
InChIKey: PUJNYLQNVAXEBZ-UHFFFAOYSA-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 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 270.27, ALogP 1.69, HBA 4, HBD 1, PSA 89.04, QED 0.91
Compound (SMILES): CC1Nc2ncnc(N3CCc4ccccc4C3)c2N(Cc2ccc(Cl)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: PSLWDOPFYIWODQ-UHFFFAOYSA-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 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 419.92, ALogP 4.04, HBA 5, HBD 1, PSA 61.36, QED 0.69
Compound (SMILES): CCN1CCN(C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)CC1
InChIKey: QMIRDHVDMROKEC-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15590.93 nM (pChEMBL 4.807000160217285)
Descriptors: MW 422.53, ALogP 4.74, HBA 4, HBD 0, PSA 49.33, QED 0.48
Compound (SMILES): CC1=NNC(=O)C1Cc1ccccc1
InChIKey: GHYQEUSBJOLBDF-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 650.9 nM (pChEMBL 6.190000057220459)
Descriptors: MW 188.23, ALogP 1.35, HBA 2, HBD 1, PSA 41.46, QED 0.75
Compound (SMILES): Cl.Nc1cccc2c(O)cccc12
InChIKey: LEPLYMVBUQERLB-UHFFFAOYSA-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 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 159.19, ALogP 2.13, HBA 2, HBD 2, PSA 46.25, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)C2C(c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)NC2(O)C(F)(F)F)cc1
InChIKey: QROPNDQWOQPCBZ-UHFFFAOYSA-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 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 489.41, ALogP 4.27, HBA 6, HBD 3, PSA 134.71, QED 0.28
Compound (SMILES): O=C(Oc1ccc(N2C(=O)C3C4CCC(C4)C3C2=O)cc1)c1ccco1
InChIKey: FMEXBJPEWQLOKG-UHFFFAOYSA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 351.36, ALogP 3.03, HBA 5, HBD 0, PSA 76.82, QED 0.48
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(OCCN3CCOCC3)c(OCC)c1)C(C#N)=C(N)O2
InChIKey: QXSLTOSDWUZJLP-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 2.69, HBA 8, HBD 2, PSA 118.65, QED 0.59
Compound (SMILES): O=c1c2ccccc2ncn1-c1ccc(Cl)cc1Cl
InChIKey: VRQGJGXMAYNNQD-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.14, ALogP 3.69, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(CCc2ccccc2)CC1
InChIKey: GJJUIEDKDMPUJQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Biological Assay: Assay Method 1: T84 frozen pellets (contents of 1-4x15 cm culture dishes) were homogenized in 300 mL of FAAH assay buffer (125 mM Tris, 1 mM EDTA, 0.2% glycerol, 0.02% Triton X-100, 0.4 mM Hepes, pH 9). The assay mixture was prepared from 50 uL of the cell homogenate, 10 uL of the test compound, and 40 uL of anandamide [1-3H-ethanolamine] (3H-AEA; Perkin-Elmer, 10.3 Ci/mmol), which was added last, for a final tracer concentration of 200 nM. The reaction mixture was incubated at rt for 1 hour (h). During the incubation, 96-well Multiscreen filter plates (catalog number MAFCNOB50; Millipore, Bedford, Mass., USA) were loaded with 25 uL of activated charcoal (Multiscreen column loader, catalog number MACL09625, Millipore) and washed once with 100 uL of MeOH. Also during the incubation, 96-well DYNEX MicroLite plates (catalog number NL510410) were loaded with 100 uL of MicroScint40 (catalog number 6013641, Packard Bioscience, Meriden, Conn., USA).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.08, HBA 2, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): Cl.Nc1ccc(O)c2ccccc12
InChIKey: FDBQTRARWCKEJY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 16040 nM (pChEMBL 4.789999961853027)
Descriptors: MW 159.19, ALogP 2.13, HBA 2, HBD 2, PSA 46.25, QED 0.46
Compound (SMILES): CCc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(CC(=O)OC)c32)cc1
InChIKey: MAXRLMQGJHWTLO-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 13830 nM (pChEMBL 4.860000133514404)
Descriptors: MW 338.37, ALogP 1.91, HBA 6, HBD 2, PSA 114.02, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccco2)c(C)c1
InChIKey: CSEQFIHKUHSYPC-WOJGMQOQSA-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 313.36, ALogP 2.77, HBA 4, HBD 2, PSA 83.7, QED 0.64
Compound (SMILES): CCc1n[nH]c2c1C(c1ccc(C)o1)C(C#N)=C(N)O2
InChIKey: VVJDFSRBUSXRMY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 37320 nM (pChEMBL 4.429999828338623)
Descriptors: MW 270.29, ALogP 2.09, HBA 5, HBD 2, PSA 100.86, QED 0.87
Compound (SMILES): CCc1n[nH]c2c1C(c1ccsc1)C(C#N)=C(N)O2
InChIKey: QKCKCQDAMDBKOO-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 14550 nM (pChEMBL 4.840000152587891)
Descriptors: MW 272.33, ALogP 2.25, HBA 5, HBD 2, PSA 87.72, QED 0.88
Compound (SMILES): CC1=NN(C)C(=O)C1Cc1c(F)cccc1Cl
InChIKey: GEHNJRMIJQBRBR-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5387 nM (pChEMBL 5.269999980926514)
Descriptors: MW 254.69, ALogP 2.49, HBA 2, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): CCn1nc(C)c(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)c1C
InChIKey: DHINARXJUHIUTC-UHFFFAOYSA-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 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.35, ALogP 1.77, HBA 6, HBD 2, PSA 105.54, QED 0.88
Compound (SMILES): c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](OC2c4ccccc4CCc4ccccc42)C3)cc1
InChIKey: DZOFIEFQFCWGIY-GPOLMCQNSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 409.57, ALogP 6.09, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): O=P(O)(O)CS
InChIKey: MJZCELCYTRONIX-UHFFFAOYSA-N
Target: Fe(3+)-Zn(2+) purple acid phosphatase (SINGLE PROTEIN), Phaseolus vulgaris
UniProt: P80366
Assay: Inhibition of red kidney beans purple acid phosphatase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 128.09, ALogP 0.05, HBA 2, HBD 3, PSA 57.53, QED 0.35
Compound (SMILES): C[C@@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)(O)O
InChIKey: LWEKFDHXJHJYGB-YFKPBYRVSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Binding affinity to calf recombinant PNP Phe200Trp mutant expressed in Escherichia coli BL21 (DE3) by competitive binding fluorimetric analysis in presence of DFPP-DG
Measurement: Kd = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 302.23, ALogP -0.47, HBA 8, HBD 4, PSA 162.4, QED 0.53
Compound (SMILES): SC[C@@H](Cc1ccccc1)c1nc2cnccc2[nH]1
InChIKey: DCUCDCAIOMIBEA-GFCCVEGCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 269.37, ALogP 3.21, HBA 3, HBD 2, PSA 41.57, QED 0.71
Compound (SMILES): CCOC(=O)c1c(C)nn(-c2ccccc2)c1C
InChIKey: BUIZDUYEIRRDAV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human His-tagged PDE4D catalytic domain expressed in Escherichia coli BL21-CodonPlus(DE3) cells using [3H]cAMP or [3H]cGMP as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): O=C(O)C(O)C(=O)O
InChIKey: ROBFUDYVXSDBQM-UHFFFAOYSA-N
Target: Serine racemase (SINGLE PROTEIN), Mus musculus
UniProt: Q9QZX7
Assay: Inhibition of mouse serine racemase using L-serine substrate by reversed-phase HPLC analysis
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 120.06, ALogP -1.48, HBA 3, HBD 3, PSA 94.83, QED 0.39
Compound (SMILES): O=C(O)c1nnsc1Sc1ccc(Cl)cc1
InChIKey: NDYKFFAREALEPX-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of glycolate oxidase in mouse Agxt1-/- hepatocytes using glycolate as substrate assessed as reduction in oxalate production after 72 hrs by sulfonated-DCIP dye-based assay
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 272.74, ALogP 3.04, HBA 5, HBD 1, PSA 63.08, QED 0.93
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)CO3.O=C(O)/C=C/C(=O)O
InChIKey: ADURWEGLCHCIQH-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki = 1348 nM (pChEMBL 5.869999885559082)
Descriptors: MW 288.39, ALogP 2.46, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): OC[C@@H](O)[C@H]1NC[C@@H](O)[C@H]1O
InChIKey: RVNSAAIWCWTCTJ-KVTDHHQDSA-N
Target: Alpha-mannosidase 2C1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21139
Assay: Inhibitory activity against Mannosidase in jack bean (Canavalia ensiformis)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): C[C@@H](O)[C@H]1NC[C@@H](O)[C@H]1O
InChIKey: HVRWFMCLXNLOCH-KVTDHHQDSA-N
Target: Alpha-mannosidase 2C1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21139
Assay: Inhibitory activity against Mannosidase in jack bean (Canavalia ensiformis)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): O=C(N[C@H]1C[C@@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1.O=C(N[C@H]1C[C@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: PJCGGXOMTFXJTG-WLWAFDKFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1074.95
Compound (SMILES): CN(Cc1ccccc1)Cc1c[nH]c(-c2cccc(F)c2)n1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: KRZYVHFZRHATQV-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]YM-09151 from recombinant African green monkey Dopamine receptor D2
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 295.36, ALogP 3.85, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): O=C(N[C@H]1CCC[C@H]2O[C@@H](O)[C@H](Cc3ccccc3)N2C1=O)OCc1ccccc1.O=C(N[C@H]1CCC[C@H]2O[C@H](O)[C@@H](Cc3ccccc3)N2C1=O)OCc1ccccc1
InChIKey: UOTHFKMMERHQPL-DDDSCPOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Tested for inhibitory activity against calpain.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 820.94
Compound (SMILES): O=C1c2ccccc2C(=O)N1[C@H]1CCC[C@H]2O[C@@H](O)[C@H](Cc3ccccc3)N2C1=O.O=C1c2ccccc2C(=O)N1[C@H]1CCC[C@H]2O[C@H](O)[C@@H](Cc3ccccc3)N2C1=O
InChIKey: XIEMDZZVZUUVAA-AJCSOVBBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Tested for inhibitory activity against calpain.
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 812.88
Compound (SMILES): C=CC(=O)/C=C1/CCC2=C(CC[C@]3(C)C(=O)CC[C@@H]23)N1.C=CC(=O)/C=C1/CCC2C(=CC[C@]3(C)C(=O)CC[C@@H]23)N1
InChIKey: DNVNTIHXPUSOEV-KJHDIBQNSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against 5-alpha Reductase-2 on human prostate homogenates from surgically derived benign hyperplastic tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 542.72
Compound (SMILES): O=C1CC[C@H](/C=C/[C@@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1.O=C1CC[C@H](/C=C/[C@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1
InChIKey: ZOIDOZKRMVVNCW-FKJJNYDTSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 766.99
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@@H](C(=O)NCc1ccccc1)C(C)(C)C.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)(C)C
InChIKey: UWBITKPTVIMCIE-YKFGAASVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1499.91
Compound (SMILES): O=C1O[C@@H](CO)CN1n1cccc1.O=C1O[C@H](CO)CN1n1cccc1
InChIKey: RUSIVZOKAFUGGA-UNLCMTKJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 364.36
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Affinity towards human adenosine A1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): COc1cc2c(NCCCCCO[N+](=O)[O-])ncnc2c(OC)c1OC.O=C(O)/C=C\C(=O)O
InChIKey: HYJLIYABULAXFC-BTJKTKAUSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 366.37, ALogP 2.45, HBA 9, HBD 1, PSA 117.87, QED 0.36
Compound (SMILES): C[C@@]1(O)CC(=O)O[C@@H](CSc2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)[nH]2)C1.C[C@]1(O)CC(=O)O[C@@H](CSc2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)[nH]2)C1
InChIKey: HCJIKFNBYSDLHJ-KOPLTVOWSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1060.98
Compound (SMILES): Cn1c(SC[C@H]2C[C@@](C)(O)CC(=O)O2)nc(-c2ccccc2)c1-c1ccccc1.Cn1c(SC[C@H]2C[C@](C)(O)CC(=O)O2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: VJYDSRQLPBFAOW-OFAWYZEISA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 817.05
Compound (SMILES): Cc1cccc(-c2nc(SC[C@H]3C[C@@](C)(O)CC(=O)O3)[nH]c2-c2cccc(C)c2)c1.Cc1cccc(-c2nc(SC[C@H]3C[C@](C)(O)CC(=O)O3)[nH]c2-c2cccc(C)c2)c1
InChIKey: ZRRZNTAJPJJDAP-PDTKLIAYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 845.1
Compound (SMILES): Cc1ccc(-c2nc(SC[C@H]3C[C@@](C)(O)CC(=O)O3)[nH]c2-c2ccc(C)cc2)cc1.Cc1ccc(-c2nc(SC[C@H]3C[C@](C)(O)CC(=O)O3)[nH]c2-c2ccc(C)cc2)cc1
InChIKey: JSSXBAHETYVMBZ-PDTKLIAYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 845.1
Compound (SMILES): CC(C)c1ccc(-c2nc(SC[C@H]3C[C@@](C)(O)CC(=O)O3)[nH]c2-c2ccc(C(C)C)cc2)cc1.CC(C)c1ccc(-c2nc(SC[C@H]3C[C@](C)(O)CC(=O)O3)[nH]c2-c2ccc(C(C)C)cc2)cc1
InChIKey: ANEZQZCUZWAGNW-AILPMTMLSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 957.32
Compound (SMILES): O=C(N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12)c1cc2ccccc2[nH]1.O=C(N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12)c1cc2ccccc2[nH]1
InChIKey: SEBUQFVULNPRPC-LPMFVXRCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 832.96
Compound (SMILES): C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@]2(C)C3=O)O1.C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@]2(C)C3=O)O1
InChIKey: WUNJBMHGUQNSCK-NAUFYFGESA-N
Target: NADH-ubiquinone oxidoreductase chain 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P03905
Assay: The compound was evaluated for the inhibition of NADH dehydrogenase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 816.9
Compound (SMILES): CC(=O)SCC(C)C(=O)N1CC2CCCCC2C1C(=O)O.ClC(Cl)Cl
InChIKey: IBROCRMMRNECEN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 313.42, ALogP 2, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): N.N=C(CCCCCCCC(=N)NCC#Cc1ccccc1)NCC#Cc1ccccc1
InChIKey: MVRUJIVWVKFVQT-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Competitive inhibitory constant against recombinant Trypanosoma cruzi trypanothione reductase was determined photometrically at 25 degree C in TR assay buffer (40 mM Hepes, 1 mM EDTA, pH 7.5)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 412.58, ALogP 4.95, HBA 2, HBD 4, PSA 71.76, QED 0.19
Compound (SMILES): C(=C/[C@@H]1CCC[C@@H](/C=C/c2ccccc2)N1)\c1ccccc1.C(=C/[C@H]1CCC[C@H](/C=C/c2ccccc2)N1)\c1ccccc1
InChIKey: MJFCRRFNDXLSGT-LKULMXBUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 578.84
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1O2.O=C(O)/C=C/C(=O)O
InChIKey: UTZUBMNOWLAXBJ-WLHGVMLRSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor transfected in SK-N-MC cells
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): Clc1ccc(C(C2=CN=CNC2)c2ccc(Cl)cc2)cc1.Clc1ccc(C(C2=CNC=NC2)c2ccc(Cl)cc2)cc1
InChIKey: GVFNTZKXWZUPAN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 634.44
Compound (SMILES): CC(C)Oc1cccc(CC(=O)N2CCCC(CCN3C4CCC3CC3(C4)OCc4ccccc43)(c3ccc(Cl)c(Cl)c3)C2)c1.Cl
InChIKey: MAOQRIQLWCCQJL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Neurokinin (NK1) receptor antagonistic activity was evaluated.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 647.69, ALogP 8.33, HBA 4, HBD 0, PSA 42.01, QED 0.25
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCCN1C(=O)c3ccccc3S1(=O)=O)C2.O=C(O)/C=C/C(=O)O
InChIKey: FYQHOKTZMNKDAS-IRZDCOEBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 566.72, ALogP 4.41, HBA 7, HBD 1, PSA 96.38, QED 0.34
Compound (SMILES): COC1=NOC2CC3CNCC(C3)C12.O=C(O)/C=C/C(=O)O
InChIKey: WPPMUMHJJXOALD-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 196.25, ALogP 0.59, HBA 4, HBD 1, PSA 42.85, QED 0.62