lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCCc1ccc2ccc3ccccc3c2c1
InChIKey: NYIVWTWKIQOBKO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 264.32, ALogP 4.4, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: MYNRELUCFAQMFC-QRIDJOKKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonist binding of N6-cyclohexyl-[3H]-adenosine to guinea pig brain
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 320.31, ALogP -1.69, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CC(C)(C)CN(Cc1ccc(C#CCN2CCC(N3CCCCC3)CC2)cc1)c1ccnc(C#N)n1
InChIKey: KCOKPLXKOXXOQA-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.69, ALogP 4.7, HBA 6, HBD 0, PSA 59.29, QED 0.55
Compound (SMILES): CC(C)(C)CN(Cc1ccc(C#CCN2CCCCC2)cc1)c1ccnc(C#N)n1
InChIKey: VIPWAQIMALYFOF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.56, ALogP 4.24, HBA 5, HBD 0, PSA 56.05, QED 0.7
Compound (SMILES): N[C@@H](Cc1cc(-c2ccc(Cl)cc2Cl)cc(CP(=O)(O)O)c1O)C(=O)O
InChIKey: NYZFUZCCDOSQBG-AWEZNQCLSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 420.19, ALogP 3, HBA 4, HBD 5, PSA 141.08, QED 0.45
Compound (SMILES): O=C(/C=C\Nc1cccc(F)c1)c1ccc2c(c1)OCO2
InChIKey: KEZGKNMBDPIMBJ-SREVYHEPSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 285.27, ALogP 3.36, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): c1ccc(-c2ccc(-c3nc(-c4ccccn4)no3)cc2)cc1
InChIKey: QWGJENMOSGJVGI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 299.33, ALogP 4.47, HBA 4, HBD 0, PSA 51.81, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccc3)no2)c(Cl)c1
InChIKey: VKXJIEMSZDBZKJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 270.72, ALogP 4.37, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: WYZDXEKUWRCKOB-YDSAWKJFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 304.47, ALogP 4.35, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): CCNc1nc(OCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LFARSYIFQPUOHL-QTQZEZTPSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 454.49, ALogP 0.97, HBA 10, HBD 5, PSA 150.57, QED 0.26
Compound (SMILES): CN1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1
InChIKey: RNMYKUPGDRRZHY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.57, ALogP 3, HBA 6, HBD 0, PSA 59.29, QED 0.7
Compound (SMILES): CC(=O)N1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1
InChIKey: CVWJHUXMUWIQJH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.58, ALogP 2.92, HBA 6, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: RZIDZIGAXXNODG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human U87MG cells by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 341.85, ALogP 3.15, HBA 4, HBD 2, PSA 70.83, QED 0.77
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1
InChIKey: FPYJSJDOHRDAMT-KQWNVCNZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 568.1, ALogP 3.99, HBA 5, HBD 2, PSA 105.82, QED 0.45
Compound (SMILES): Brc1ccc(-c2nc(-c3ccccn3)no2)o1
InChIKey: MWRCJQDUIXMGTI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 292.09, ALogP 3.15, HBA 5, HBD 0, PSA 64.95, QED 0.73
Compound (SMILES): CCCCS(=N)(=O)CC[C@H](N)C(=O)O
InChIKey: KJQFBVYMGADDTQ-CVSPRKDYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 222.31, ALogP 0.64, HBA 4, HBD 3, PSA 104.24, QED 0.59
Compound (SMILES): Cc1ccc(-c2noc(-c3ccccc3Br)n2)cc1
InChIKey: IJJVPMHKKLHRRK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 315.17, ALogP 4.47, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: XGAPMFLSMNOPPE-PDGQHHTCSA-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 495.85, ALogP 4.63, HBA 6, HBD 1, PSA 118.85, QED 0.23
Compound (SMILES): CC(C)(C)CN(Cc1ccc(Cn2cncn2)cc1)c1ccnc(C#N)n1
InChIKey: AQZYWOZBYVKGLV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.45, ALogP 3.04, HBA 7, HBD 0, PSA 83.52, QED 0.67
Compound (SMILES): NC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: ZYRDOEVRNXUXJJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human U87MG cells by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 327.82, ALogP 3.07, HBA 4, HBD 2, PSA 70.83, QED 0.76
Compound (SMILES): NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: KCWPSUKJCKZEAO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human U87MG cells by ELISA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 355.87, ALogP 3.4, HBA 4, HBD 2, PSA 70.83, QED 0.75
Compound (SMILES): Cc1cc(/C=C/C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIKey: FLMOTUCGPJDWCT-KQQUZDAGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 62800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 322.4, ALogP 4.63, HBA 3, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccn3)no2)cc1Cl
InChIKey: DDWOCUSIOXUCPI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Easy lite assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 271.71, ALogP 3.76, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccn3)no2)cc1Cl
InChIKey: QVQSPLCDHMNQAV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Easy lite assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 292.12, ALogP 4.11, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): CC(C)(C)CN(Cc1ccc(I)cc1)c1ccnc(C#N)n1
InChIKey: OSAMTSGFFZSEDP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.27, ALogP 4.01, HBA 4, HBD 0, PSA 52.81, QED 0.72
Compound (SMILES): CC(C)(C)CN(Cc1ccccc1)c1ccnc(C#N)n1
InChIKey: OBQRXUXIAHCBPH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 280.38, ALogP 3.4, HBA 4, HBD 0, PSA 52.81, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CN)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIKey: BRDHXPSHOMSVLE-SORIKHJUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human aminopeptidase N transfected in HEK293 cells assessed as formation of p-nitroaniline
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 802.97, ALogP 1.83, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DGMLSHVZZKUDPN-AABGKKOBSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 452.49, ALogP 2.7, HBA 4, HBD 3, PSA 124.01, QED 0.47
Compound (SMILES): NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: QOZMRRGNAZNWDN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human U87MG cells by ELISA
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 341.85, ALogP 3.11, HBA 4, HBD 2, PSA 70.83, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CZGUSIXMZVURDU-JZXHSEFVSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1046.2
Compound (SMILES): COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\c1[nH]c(C)cc1C
InChIKey: RFTSSZJZXOSICM-GRSHGNNSSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of GST-tagged recombinant Mcl1 interaction with biotinylated Bim peptide by ELISA based competitive binding assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 317.39, ALogP 4.49, HBA 2, HBD 2, PSA 53.17, QED 0.73
Compound (SMILES): O=c1[nH]c(-c2ccc(O)cc2)nc2sc3c(c12)CCCC3
InChIKey: OJQGZRUBLIAVFY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 298.37, ALogP 3.24, HBA 4, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)nc1
InChIKey: POAKEIXFPDIYHH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Easy lite assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 273.3, ALogP 3.95, HBA 4, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): Clc1cccc(-c2nc(-c3ccccn3)no2)c1
InChIKey: IMLLSKDXLVDFRH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 257.68, ALogP 3.45, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: NISGBDVQKXSOTJ-UNOMPAQXSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of human recombinant factor 5a C2 domain binding to immobilized phospholipid by surface plasmon resonance assay
Measurement: IC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 417.38, ALogP 4.36, HBA 6, HBD 1, PSA 126.25, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc(/C=C3/C(=O)NN(c4cccc(Cl)c4)C3=O)o2)c([N+](=O)[O-])cc1C
InChIKey: OOPIEWKXPZBABX-WQRHYEAKSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of human recombinant factor 5a C2 domain binding to immobilized phospholipid by surface plasmon resonance assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 437.84, ALogP 4.59, HBA 5, HBD 1, PSA 105.69, QED 0.28
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)o1
InChIKey: HXQOPRWUMDQLCQ-MHWRWJLKSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of human recombinant factor 5a C2 domain binding to immobilized phospholipid by surface plasmon resonance assay
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 477.39, ALogP 3.26, HBA 9, HBD 1, PSA 150.45, QED 0.25
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC
InChIKey: RPLCPCMSCLEKRS-BPIQYHPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 32400.4 nM (pChEMBL 4.489999771118164)
Descriptors: MW 310.48, ALogP 4.87, HBA 1, HBD 1, PSA 20.23, QED 0.54
Compound (SMILES): NC(c1ccc(Cl)cc1)C1CCN(c2ccnc3[nH]ccc23)CC1
InChIKey: PRPNDHHOYWARPB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human U87MG cells by ELISA
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 340.86, ALogP 4.13, HBA 3, HBD 2, PSA 57.94, QED 0.75
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)cc1
InChIKey: FGCJHEWQIHNJMD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 272.31, ALogP 4.56, HBA 3, HBD 0, PSA 38.92, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)CC1
InChIKey: KDUNTCRUGVWFII-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: PUBCHEM_BIOASSAY: High Throughput Imaging Assay for Beta-Casein. High Throughput Imaging Assay for Beta-Casein. The assay involves exposing HeLa cells to test compounds, which are then immunostained and imaged for endogenous beta-casein. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1685]
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 433.51, ALogP 4.21, HBA 5, HBD 0, PSA 71.97, QED 0.6
Compound (SMILES): CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: FQQLBASJCCLALD-LPYMAVHISA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of human recombinant factor 5a C2 domain binding to immobilized phospholipid by surface plasmon resonance assay
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 490.49, ALogP 4.59, HBA 5, HBD 2, PSA 105.17, QED 0.34
Compound (SMILES): O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3cc(Cl)ccc3F)C2)c2cc(Cl)ccc21
InChIKey: ABVCZPJCOYQLBK-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change pretreated for 20 mins measured after 1 hr by flow cytometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 437.25, ALogP 3.23, HBA 3, HBD 1, PSA 77.92, QED 0.8
Compound (SMILES): O=C(O)CN1C(=O)[C@]2(CC(=O)N(Cc3cc(Cl)ccc3F)C2)c2cc(Cl)ccc21
InChIKey: ABVCZPJCOYQLBK-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor assessed as inhibition of DK-PGD2-induced eosinophil chemotaxis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 437.25, ALogP 3.23, HBA 3, HBD 1, PSA 77.92, QED 0.8
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1
InChIKey: IHLVSLOZUHKNMQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type His-tagged TGFbetaR2 (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 441.54, ALogP 3.82, HBA 7, HBD 0, PSA 65.3, QED 0.45
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3cccc(O)c3)ccc12)C1CC1
InChIKey: AXWDQRXGOKDXJT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 294.31, ALogP 2.68, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3cccs3)c(Br)cc12)C1CC1
InChIKey: NFLNGTZCZDPIPL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 363.24, ALogP 3.8, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3cccs3)c(Br)cc12)C1CCCC1
InChIKey: WYZXNPCPQURARS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 391.29, ALogP 4.58, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): CCN1CCN(CCCC(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)c(Br)cc23)CC1
InChIKey: JIQRMBNAYWCUEG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.4, ALogP 3.45, HBA 6, HBD 3, PSA 97.38, QED 0.47
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1noc2c1CCCC2
InChIKey: PUWVSUWMMPPMKW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.26, ALogP 4.36, HBA 5, HBD 1, PSA 72.95, QED 0.72
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2Br)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RZZRNDFJFLMASU-PIAZTOOQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125]OXY from kappa opioid receptor
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 573.44, ALogP 5.06, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(O)c(-c3ccccc3F)cc2N1
InChIKey: CETJSTBZOJQTPJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonist activity at rat mGluR3 expressed in CHO cells assessed as inhibition of glutamate-induced GIRK current
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 412.42, ALogP 4.85, HBA 5, HBD 2, PSA 79.51, QED 0.47
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(-c3ccccc3)cc12)C1CC1
InChIKey: KGIDFBNHNUZTPT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 370.41, ALogP 4.35, HBA 4, HBD 3, PSA 90.9, QED 0.5
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccc(O)c(Cl)c3)ccc12)C1CC1
InChIKey: DTTIISYOYISNJH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 328.76, ALogP 3.33, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CC(C)COc1nc2ccccc2nc1N1CCN(C)CC1
InChIKey: ZKLSPOIPILSNQK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 300.41, ALogP 2.42, HBA 5, HBD 0, PSA 41.49, QED 0.87
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)c2C1
InChIKey: HHGXUQKXBNYAIB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.47, ALogP 4.46, HBA 5, HBD 1, PSA 72.95, QED 0.71
Compound (SMILES): Cc1ccccc1Cn1cc(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)cn1
InChIKey: QFJLNUKECLSERY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.5, ALogP 4.63, HBA 5, HBD 1, PSA 72.95, QED 0.7
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: DDLZLOKCJHBUHD-WAVHTBQISA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant aurora C kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccc(O)c(Br)c3)ccc12)C1CC1
InChIKey: GJWWXUHHULUCNL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.21, ALogP 3.44, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3ccccc3F)cc2N1
InChIKey: DWHFXDLHZUPSDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 expressed in CHO cells assessed as inhibition of glutamta-induced GIRK current
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 396.43, ALogP 5.14, HBA 4, HBD 1, PSA 59.28, QED 0.52
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)ccc12)C1CC1
InChIKey: IHKGTVZWLMITRF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 294.31, ALogP 2.68, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Br)cc12)C1CC1
InChIKey: VNVKSDCWJDOWNE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 373.21, ALogP 3.44, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): CC(C)=CCC/C(=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)cc(C)c1O)C(=O)O
InChIKey: ASCPFLQSHKBTRD-FWXQPYBBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using Rh-EVNLDAEFK-Quencher as substrate after 60 mins by FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 426.6, ALogP 7.16, HBA 3, HBD 3, PSA 77.76, QED 0.19
Compound (SMILES): COC(=O)[C@@H]1C[C@H](SC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LGFBAYPDAHXGKM-XAGHGKQISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 510.61, ALogP 5.01, HBA 8, HBD 0, PSA 99.88, QED 0.53
Compound (SMILES): Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1
InChIKey: AQGNHMOJWBZFQQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 465.35, ALogP 4.94, HBA 7, HBD 3, PSA 115.2, QED 0.33
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3ccc(F)cc3)cc2N1
InChIKey: UAIJRHCPQYFJBL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 expressed in CHO cells assessed as inhibition of glutamta-induced GIRK current
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.43, ALogP 5.14, HBA 4, HBD 1, PSA 59.28, QED 0.52
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccccc3)c(Br)cc12)C1CC1
InChIKey: RPSIDICSSBFGPU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 357.21, ALogP 3.74, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(O)c(C#Cc3ccc(F)cc3)cc2N1
InChIKey: RFKFAFMEFPSHAN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 expressed in CHO cells assessed as inhibition of glutamta-induced GIRK current
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 436.45, ALogP 4.58, HBA 5, HBD 2, PSA 79.51, QED 0.36
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2Cl)CC1
InChIKey: FFXVTQDGTKEXHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5-HT3A receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 262.74, ALogP 2.04, HBA 4, HBD 0, PSA 32.26, QED 0.79
Compound (SMILES): O[C@@H]1CC=CC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: WDSUJLJJGGFILI-IAGOWNOFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 257.38, ALogP 2.95, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): Nc1n[nH]c2cnc(-c3ccccc3)cc12
InChIKey: LZRFNYHUQSRPCO-UHFFFAOYSA-N
Target: Venus kinase receptor 2 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: D5JEH1
Assay: Binding affinity to Schistosoma mansoni N-terminal His6-tagged full-length VKR2 kinase domain expressed in baculovirus infected Sf9 insect cells in presence of ATPgammaS by SPR analysis
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: NPHKXSDZIKFIRU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 287.33, ALogP 3.27, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cc(F)ccc3F)ccc12)C1CC1
InChIKey: UJERGWSOAWHUAX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.31, ALogP 3.86, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1
InChIKey: DJEIHHYCDCTAAH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as inhibition of PGH2 production using arachidonic acid as substrate by TMPD oxidation based colorimetric assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 339.35, ALogP 3.65, HBA 5, HBD 1, PSA 81.79, QED 0.74
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(CC)c1cccc2ccccc12
InChIKey: PKMDVUAFJOXNKD-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 464.65, ALogP 7.94, HBA 3, HBD 0, PSA 25.36, QED 0.28
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=CC3C1C5
InChIKey: BQJCRHHNABKAKU-WLMSZDCBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive Displacement Assay: Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method using a competitive displacement assay (Neumeyer, 2003). Membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed one type of the cloned human opioid receptor were incubated with 12 different concentrations of the compound in the presence of 0.25 nM [3H]DAMGO, 0.2 nM [3H]naltrindole or 1 nM [3H]U69,593 in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25 C. Incubation times of 60 min were used for [3H]DAMGO and [3H]U69,593. Because of a slower association of [3H]naltrindole with the receptor, a 3 h incubation was used with this radioligand. Samples incubated with [3H]naltrindole also contained 10 mM MgCl2 and 0.5 mM phenylmethylsulfonyl fluoride. Nonspecific binding was measured by inclusion of 10 uM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass.
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): Cn1c(COP(=O)(NCCBr)NCCBr)cnc1[N+](=O)[O-]
InChIKey: UGJWRPJDTDGERK-UHFFFAOYSA-N
Target: Alpha-enolase (SINGLE PROTEIN), Homo sapiens
UniProt: P06733
Assay: Inhibition of ENO1 in overexpressed human D423 cells incubated for 5 days in presence of 1 % oxygen by crystal violet staining based spectrophotometry
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 449.04, ALogP 1.92, HBA 6, HBD 2, PSA 111.32, QED 0.24
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccoc3)ccc12)C1CC1
InChIKey: XOCIRJMUBXHWBK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 267.29, ALogP 3.17, HBA 3, HBD 2, PSA 70.92, QED 0.77
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccsc3)ccc12)C1CC1
InChIKey: BBQOARXEMKNYLC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 283.36, ALogP 3.64, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccc[nH]3)ccc12)C1CC1
InChIKey: YFAZVYJDWIMMBA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 266.3, ALogP 2.91, HBA 2, HBD 3, PSA 73.57, QED 0.68
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N([C@@H](Cc1ccc(O)cc1)C(=O)O)C2=O
InChIKey: QISJEFYTLZTWIQ-AWEZNQCLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 355.3, ALogP 1.38, HBA 5, HBD 3, PSA 132.21, QED 0.69
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
InChIKey: QNMUVAJECOZUGC-PUHVVEEASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES and 100 uM Na2SO4 at pH 7.0 by ThermoFluor method
Measurement: Kd > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 364.42, ALogP -0.29, HBA 7, HBD 2, PSA 118.34, QED 0.71
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OC4(CCCCC4)O[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
InChIKey: GODOPFWVPRSNPU-FJJYHAOUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES and 100 uM Na2SO4 at pH 7.0 by ThermoFluor method
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.45, ALogP 0.1, HBA 7, HBD 2, PSA 118.34, QED 0.71
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OC4(CCCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIKey: AMEJUCGWZIFBAU-FJJYHAOUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES without Na+ at pH 7.5 by ThermoFluor method
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 379.43, ALogP 0.53, HBA 8, HBD 1, PSA 115.54, QED 0.75
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(N)=O)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: GRHNSLXBGRDMSP-CZAAIQMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 483.57, ALogP -0.22, HBA 6, HBD 4, PSA 159.06, QED 0.35
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccc4[nH]ccc4c3)ccc12)C1CC1
InChIKey: SSBXQQAGHPLUTI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 316.36, ALogP 4.06, HBA 2, HBD 3, PSA 73.57, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: AXXSVTAXFAAJTE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 356.41, ALogP 2.23, HBA 4, HBD 3, PSA 117.94, QED 0.66
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(F)c3)ccc12)C1CC1
InChIKey: BZMBEQLYEPQGMX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 295.32, ALogP 3.72, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccccc3)ccc12)C1CC1
InChIKey: XMBGRSAVBPRZAS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 277.33, ALogP 3.58, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12)C1CC1
InChIKey: RXQXACYMRVINQU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 293.33, ALogP 3.28, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
InChIKey: GGXXMTHUMNJRCA-ODXREFDESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES and 100 uM Na2SO4 at pH 7.0 by ThermoFluor method
Measurement: Kd > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 310.33, ALogP -1.6, HBA 7, HBD 2, PSA 118.34, QED 0.64
Compound (SMILES): C[C@H]1O[C@@H]2[C@@H](CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: MNBKMSPJQUFUAP-CDDJKKQXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES and 100 uM Na2SO4 at pH 7.0 by ThermoFluor method
Measurement: Kd > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 324.36, ALogP -1.21, HBA 7, HBD 2, PSA 118.34, QED 0.67
Compound (SMILES): C[C@H](C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O)N1Cc2cc(O)ccc2C[C@H](N)C1=O
InChIKey: ACFTTXWQZSBVGL-OREJSRFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 479.54, ALogP -0.45, HBA 6, HBD 4, PSA 159.06, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NS(=O)(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: YYSNCTVQAHLFAK-DJGQEPPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 529.61, ALogP 3.42, HBA 8, HBD 1, PSA 128.98, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)cc1
InChIKey: CFMHJOOAJUEZAN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 2308.5 nM (pChEMBL 5.639999866485596)
Descriptors: MW 308.34, ALogP 2.98, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)c(Br)cc23)CC1
InChIKey: BSHCILRNXWKQAL-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 = 32609 nM (pChEMBL 4.489999771118164)
Descriptors: MW 430.31, ALogP 3.37, HBA 5, HBD 3, PSA 94.14, QED 0.59
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1
InChIKey: ZAIULUYKQLVQFH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) preincubated for 2 hrs followed by Fluor-de-Lys substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.41, ALogP 3.8, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1
InChIKey: VUCKSZWMRCSPME-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: PDSP Secondary Binding target: DRD5 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 708.43 nM (pChEMBL 6.150000095367432)
Descriptors: MW 492.31, ALogP 5.42, HBA 4, HBD 0, PSA 48, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NS(C)(=O)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: DDOCDJRIRVMPMK-VOVNARLJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 467.54, ALogP 1.99, HBA 8, HBD 1, PSA 128.98, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VDVSNRVCSRXZED-XAGHGKQISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 493.56, ALogP 3.87, HBA 7, HBD 1, PSA 111.91, QED 0.64
Compound (SMILES): S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1
InChIKey: QKDDJDBFONZGBW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 292.45, ALogP 2.8, HBA 2, HBD 2, PSA 43.95, QED 0.82
Compound (SMILES): O=C(c1cc2c(cc1F)O[C@](c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1
InChIKey: VUCKSZWMRCSPME-XMMPIXPASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2R
Measurement: Ki > 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 492.31, ALogP 5.42, HBA 4, HBD 0, PSA 48, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)C2CCCCC2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: UISRUEXBGYZLGL-XAGHGKQISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 500.59, ALogP 4.56, HBA 8, HBD 0, PSA 109.11, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccsc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: MVYHSKAZPGLQBF-PEVIRZATSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 500.57, ALogP 4.36, HBA 9, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): CC(C)c1nc(-c2nccs2)c2sccc2n1
InChIKey: BCGFASHRDSXLNN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.38, ALogP 3.94, HBA 5, HBD 0, PSA 38.67, QED 0.7
Compound (SMILES): Cc1nnc(-c2cn3ncnc(Nc4cnc5[nH]ccc5c4)c3c2C(C)C)o1
InChIKey: LQNDDQQRHZEHDD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 374.41, ALogP 3.83, HBA 8, HBD 2, PSA 109.82, QED 0.49
Compound (SMILES): O=C(Cc1cccc([N+](=O)[O-])c1)N[C@H]1CCOC1=O
InChIKey: IUPQZKFASASZOC-JTQLQIEISA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Agonist activity at Agrobacterium tumefaciens WCF47 TraR receptor by beta-galctosidase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 264.24, ALogP 0.57, HBA 5, HBD 1, PSA 98.54, QED 0.49
Compound (SMILES): NCCCn1cc(CNc2ccc(C(=O)NCCCCCCC(=O)NO)cc2)nn1
InChIKey: VYBKJKUFXIAVJM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3-hydroxy-6-oxo-6H-xanthen-9-yl)benzoic acid from human HDAC6 by fluorescence polarization assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 417.51, ALogP 1.42, HBA 8, HBD 5, PSA 147.19, QED 0.18
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccco3)c2n1
InChIKey: WTMAGSBNGPVFQV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human recombinant adenosine receptor A2a
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 324.3, ALogP 2.02, HBA 8, HBD 2, PSA 125, QED 0.59
Compound (SMILES): O=C(CCc1ccc(Br)cc1)N[C@H]1CCOC1=O
InChIKey: SGDZSJUYCLTPRG-NSHDSACASA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of LasR in Pseudomonas aeruginosa PAO-JP2 harboring plasI-LVAgfp incubated for 6 hrs by fluorescence method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 312.16, ALogP 1.81, HBA 3, HBD 1, PSA 55.4, QED 0.86