lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]c(/C=C/C3CCCCC3)nc2c1
InChIKey: UJDYXOAGLLGCSW-JLHYYAGUSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium flux by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.42, ALogP 6.84, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): FC(F)(F)c1cccc(C(F)(F)F)c1-c1ccc2[nH]c(/C=C/C3CCCCC3)nc2c1
InChIKey: FJAIHRDKRKGFGE-FMIVXFBMSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium flux by FLIPR assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 438.42, ALogP 7.86, HBA 1, HBD 1, PSA 28.68, QED 0.41
Compound (SMILES): FC(F)(F)c1cccnc1-c1ccc2[nH]c(/C=C/C3CCCCC3)nc2c1
InChIKey: TWWBGTVSOOPPOD-DHZHZOJOSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium flux by FLIPR assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 371.41, ALogP 6.24, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): Fc1cccc(C(F)(F)F)c1-c1ccc2[nH]c(/C=C/C3CCCCC3)nc2c1
InChIKey: XSTQIAIXSVSIPU-FMIVXFBMSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium flux by FLIPR assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 388.41, ALogP 6.98, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1ccc2[nH]c(/C=C/C3CCCC3)nc2c1
InChIKey: BFHFQVIVAYUWJT-FMIVXFBMSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium flux by FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.39, ALogP 6.33, HBA 2, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): FC1(F)CCC(/C=C/c2nc3cc(-c4ccccc4C(F)(F)F)ccc3[nH]2)CC1
InChIKey: BTQWROGLUGEKCU-VMPITWQZSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium flux by FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.4, ALogP 7.09, HBA 1, HBD 1, PSA 28.68, QED 0.46
Compound (SMILES): CC1(/C=C/c2nc3cc(-c4ccccc4C(F)(F)F)ccc3[nH]2)CCC(F)(F)CC1
InChIKey: SRPRIZCMVQDASK-CMDGGOBGSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium flux by FLIPR assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 420.43, ALogP 7.48, HBA 1, HBD 1, PSA 28.68, QED 0.44
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]c(/C=C/C3CCOCC3)nc2c1
InChIKey: JNECPFJVZABNRG-VMPITWQZSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium flux by FLIPR assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 372.39, ALogP 5.69, HBA 2, HBD 1, PSA 37.91, QED 0.64
Compound (SMILES): CC1(/C=C/c2nc3cc(-c4ccccc4C(F)(F)F)ccc3[nH]2)CCOCC1
InChIKey: NCPQMYXWLUZKDE-CMDGGOBGSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium flux by FLIPR assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 386.42, ALogP 6.08, HBA 2, HBD 1, PSA 37.91, QED 0.59
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]c(/C=C/C3CCSCC3)nc2c1
InChIKey: NAABYOVXAANEPC-VMPITWQZSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium flux by FLIPR assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 388.46, ALogP 6.41, HBA 2, HBD 1, PSA 28.68, QED 0.56
Compound (SMILES): COc1ccc2[nH]c3c4[nH]c5ccc(OC)cc5c4c4c(c3c2c1)C(=O)NC4=O
InChIKey: LGTURXDQKJRHSF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant cytoplasmic domain of PDGFRbeta autophosphorylation expressed in baculovirus infected Sf21 insect cells using [gamma-33P]ATP by SDS-PAGE based scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 385.38, ALogP 3.86, HBA 4, HBD 3, PSA 96.21, QED 0.4
Compound (SMILES): COc1cccc(C(=O)c2sc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc2N)c1
InChIKey: ULASOGJPQQFWKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human GST-tagged CDK4-cyclin D1 using his-tagged Rb as substrate after 30 mins by scintillation counting method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.6, ALogP 4.24, HBA 8, HBD 2, PSA 83.72, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc5c(c4)OCCO5)s3)cc2)CC1
InChIKey: YGEYFDLYGXSZCP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human GST-tagged CDK4-cyclin D1 using his-tagged Rb as substrate after 30 mins by scintillation counting method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.55, ALogP 3.22, HBA 9, HBD 2, PSA 92.95, QED 0.57
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@H](N)C3)c21
InChIKey: PHWHNHYZZNJPLB-QMMMGPOBSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant N-terminal his-tagged ROCK1 (3-543) expressed in baculovirus infected Sf9 cells using Biotin-Ahx-AKRRLSSLRA-CONH2 substrate and [gamma-33P]ATP after 90 mins by scintillation proximity assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(-c3ccc(CN)cc3)c21.Cl
InChIKey: KEVOOKUXBPEDEH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant N-terminal his-tagged ROCK1 (3-543) expressed in baculovirus infected Sf9 cells using Biotin-Ahx-AKRRLSSLRA-CONH2 substrate and [gamma-33P]ATP after 90 mins by scintillation proximity assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 335.37, ALogP 2.21, HBA 8, HBD 2, PSA 121.67, QED 0.59
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](C(=O)Nc1ccc(I)cc1F)N1C(=O)N[C@H](c2ccc(OC[C@H](O)CO)cc2)C1=O
InChIKey: MEPDJWRMAAUPBM-VGUPLNMOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 647.44, ALogP 3.57, HBA 6, HBD 4, PSA 128.2, QED 0.2
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2F)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: YVCVSZRKJJPGKQ-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 365.43, ALogP 2.73, HBA 4, HBD 2, PSA 83.47, QED 0.61
Compound (SMILES): COc1ccccc1-c1ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc1
InChIKey: NSFOSRDALUVDLI-LJQANCHMSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 7.04 nM (pChEMBL 8.149999618530273)
Descriptors: MW 377.46, ALogP 2.6, HBA 5, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): N=C(Nc1cc2c(cc1F)CCN2C1CCNCC1)c1cccs1
InChIKey: WSPDTCOQIIHDCF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 344.46, ALogP 3.44, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): CN[C@H]1CC[C@@H](N2CCc3ccc(NC(=N)c4cccs4)cc32)CC1
InChIKey: HGVUTNMCDMGTOE-WOVMCDHWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 354.52, ALogP 4.08, HBA 4, HBD 3, PSA 51.15, QED 0.57
Compound (SMILES): CN[C@H]1CC[C@H](N2CCc3ccc(NC(=N)c4cccs4)cc32)CC1
InChIKey: HGVUTNMCDMGTOE-JCNLHEQBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 354.52, ALogP 4.08, HBA 4, HBD 3, PSA 51.15, QED 0.57
Compound (SMILES): CN[C@H]1CC[C@@H](N2CCc3cc(F)c(NC(=N)c4cccs4)cc32)CC1
InChIKey: ZVTIPOSGDMUXPC-GASCZTMLSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 372.51, ALogP 4.22, HBA 4, HBD 3, PSA 51.15, QED 0.56
Compound (SMILES): CN[C@H]1CC[C@H](N2CCc3cc(F)c(NC(=N)c4cccs4)cc32)CC1
InChIKey: ZVTIPOSGDMUXPC-SHTZXODSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 372.51, ALogP 4.22, HBA 4, HBD 3, PSA 51.15, QED 0.56
Compound (SMILES): CNC(=N)NCCC[C@H](N)C(=O)OC
InChIKey: QSCWCVPGABUFIS-LURJTMIESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 202.26, ALogP -0.99, HBA 4, HBD 4, PSA 100.23, QED 0.2
Compound (SMILES): CN1CCC[C@H]1CCN1CCCc2cc(NC(=N)c3cccs3)ccc21
InChIKey: KEMKYEAYSRVURD-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.61
Compound (SMILES): C[C@@](CCc1ccc(Sc2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: CWUXMNDZRICHTN-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.5, ALogP 3.08, HBA 5, HBD 2, PSA 83.47, QED 0.57
Compound (SMILES): C[C@@](CCc1ccc(-c2cccnc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: QRJKJRHFZNJBHB-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Enzyme Assay: IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening LpxC (UDP-3-O(R-3-hydroxymyristoyl)-GlcNAc deacetylase) using BioTrove Rapid Fire HTS Mass Spectrometry (aNew Lead Discovery and bInflammation and Infectious Disease, cStructural Chemistry, Schering-Plough Research Institute, Kenilworth, N.J. 07033, (BioTrove, Inc. 12 Gill St., Suite 4000, Woburn, Mass. 01801). Briefly, Pseudomonas aeruginosa LpxC enzyme (0.1 nM) purified from E. coli-overexpressing bacteria was incubated at 25° C. in a final volume of 50 ul containing 0.5 uM UDP-3-O(R-3-hydroxydecanoyl)-N-acetylglucosamine, 1 mg/mL BSA, and 50 mM sodium phosphate buffer, pH 8.0 in the presence and absence of inhibitor compound. At the end of 1 hour, 5 ul of 1N HCl was added to stop the enzyme reaction; the plates were centrifuged, and then processed with the BioTrove Rapidfire HTMS Mass Spectrometry System.
Measurement: IC50 = 3.84 nM (pChEMBL 8.420000076293945)
Descriptors: MW 348.42, ALogP 1.99, HBA 5, HBD 2, PSA 96.36, QED 0.61
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): C[C@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-SFHVURJKSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 > 95.2 nM (pChEMBL 7.020999908447266)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): CS(=O)(=O)C(CCc1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: YDXMTRBRIVQRFA-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 333.41, ALogP 2.2, HBA 4, HBD 2, PSA 83.47, QED 0.63
Compound (SMILES): CC(CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: OOMYMJWEXAXADU-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 > 67.9 nM (pChEMBL 7.168000221252441)
Descriptors: MW 409.51, ALogP 4.02, HBA 4, HBD 2, PSA 83.47, QED 0.46
Compound (SMILES): O=C(NO)C1(CCc2ccc(-c3ccccc3)cc2)CCCS1(=O)=O
InChIKey: ZKSCHTDHDUJBLH-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 > 92.5 nM (pChEMBL 7.033999919891357)
Descriptors: MW 359.45, ALogP 2.74, HBA 4, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): CC(CSc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: VVCPTCGTOYARNF-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 9.04 nM (pChEMBL 8.039999961853027)
Descriptors: MW 365.48, ALogP 2.75, HBA 5, HBD 2, PSA 83.47, QED 0.47
Compound (SMILES): CC(CS(=O)(=O)c1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: DEZZMBQVHXCSOK-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 397.47, ALogP 1.44, HBA 6, HBD 2, PSA 117.61, QED 0.56
Compound (SMILES): CC(COc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: PBUOBWNMBHSRIY-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 349.41, ALogP 2.04, HBA 5, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): CCc1ccccc1-c1ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc1
InChIKey: CSKIDMXWGMWUQK-HXUWFJFHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.49, ALogP 3.16, HBA 4, HBD 2, PSA 83.47, QED 0.58
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2C(N)=O)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: YTYQCJBUGNSASD-LJQANCHMSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 390.46, ALogP 1.69, HBA 5, HBD 3, PSA 126.56, QED 0.49
Compound (SMILES): C[C@@](CCc1ccc(-c2cccc(Cl)c2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: DFONFIUQWKAIFV-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 381.88, ALogP 3.25, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): CC(C)c1cccc(-c2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2)c1
InChIKey: BBIDYPTUWKBMPR-OAQYLSRUSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 6.78 nM (pChEMBL 8.170000076293945)
Descriptors: MW 389.52, ALogP 3.72, HBA 4, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): C[C@@](CCc1ccc(-c2cccc(-n3cccn3)c2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: WVHKLUISVAQKSG-OAQYLSRUSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 413.5, ALogP 2.78, HBA 6, HBD 2, PSA 101.29, QED 0.46
Compound (SMILES): C[C@@](CCc1ccc(-c2cccc(C(N)=O)c2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: FVMBPXQMBQAPPM-LJQANCHMSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 390.46, ALogP 1.69, HBA 5, HBD 3, PSA 126.56, QED 0.49
Compound (SMILES): C[C@@](CCc1ccc(-c2ccc(Cl)cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: HRELUEGGLLSMRX-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 < 1.05 nM (pChEMBL 8.979000091552734)
Descriptors: MW 381.88, ALogP 3.25, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): C[C@@](CCc1ccc(-c2ccc(F)cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: PRRMGIMLCMJACP-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 365.43, ALogP 2.73, HBA 4, HBD 2, PSA 83.47, QED 0.61
Compound (SMILES): C[C@@](CCc1ccc(-c2ccc(C#N)cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: YWHOFPDGCOTMNB-LJQANCHMSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Enzyme Assay: IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening LpxC (UDP-3-O(R-3-hydroxymyristoyl)-GlcNAc deacetylase) using BioTrove Rapid Fire HTS Mass Spectrometry (aNew Lead Discovery and bInflammation and Infectious Disease, cStructural Chemistry, Schering-Plough Research Institute, Kenilworth, N.J. 07033, (BioTrove, Inc. 12 Gill St., Suite 4000, Woburn, Mass. 01801). Briefly, Pseudomonas aeruginosa LpxC enzyme (0.1 nM) purified from E. coli-overexpressing bacteria was incubated at 25° C. in a final volume of 50 ul containing 0.5 uM UDP-3-O(R-3-hydroxydecanoyl)-N-acetylglucosamine, 1 mg/mL BSA, and 50 mM sodium phosphate buffer, pH 8.0 in the presence and absence of inhibitor compound. At the end of 1 hour, 5 ul of 1N HCl was added to stop the enzyme reaction; the plates were centrifuged, and then processed with the BioTrove Rapidfire HTMS Mass Spectrometry System.
Measurement: IC50 = 0.134 nM (pChEMBL 9.869999885559082)
Descriptors: MW 372.45, ALogP 2.47, HBA 5, HBD 2, PSA 107.26, QED 0.6
Compound (SMILES): C[C@@](CCc1ccc(-c2ccc(C(N)=O)cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: PBKAAXIPVCKIEO-LJQANCHMSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 < 2.47 nM (pChEMBL 8.607000350952148)
Descriptors: MW 390.46, ALogP 1.69, HBA 5, HBD 3, PSA 126.56, QED 0.49
Compound (SMILES): C[C@@](CCc1ccccc1)(C(=O)NO)S(C)(=O)=O
InChIKey: NCIVQRRRJWSESD-GFCCVEGCSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 271.34, ALogP 0.93, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): CC(CCc1ccc(OCc2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: CSZBEOMPZMRAKF-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 5.16 nM (pChEMBL 8.289999961853027)
Descriptors: MW 377.46, ALogP 2.51, HBA 5, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): COc1ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc1
InChIKey: YUOMDPRXYQIDCI-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 301.36, ALogP 0.94, HBA 5, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): CC(CCc1ccc(OC2CCCC2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: WGMNEOKBHBLTGZ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 355.46, ALogP 2.25, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): CC(CCc1ccc(OCc2ccncc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: BXPNUANXXWDSMJ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 378.45, ALogP 1.9, HBA 6, HBD 2, PSA 105.59, QED 0.54
Compound (SMILES): CC(CCc1ccc(OCc2cc[n+]([O-])cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: ZBGMINMFLCFBLG-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 394.45, ALogP 1.14, HBA 6, HBD 2, PSA 119.64, QED 0.3
Compound (SMILES): C[C@@](CCc1ccc(-c2ccc(C(=O)O)cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: QDHNIKBABWMHQE-LJQANCHMSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 391.45, ALogP 2.29, HBA 5, HBD 3, PSA 120.77, QED 0.49
Compound (SMILES): C[C@@](CCc1ccc(-c2ccc(OCCCC(=O)O)cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: DRJPDAAGHDKHPQ-JOCHJYFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 449.53, ALogP 2.84, HBA 6, HBD 3, PSA 130, QED 0.27
Compound (SMILES): C[C@@](CCc1ccc(-c2ccc(CN)cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: IKDDBPPQFCFGOD-LJQANCHMSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.48, ALogP 2.05, HBA 5, HBD 3, PSA 109.49, QED 0.51
Compound (SMILES): CC(CCc1ccc(-c2ccc(OCCCN)cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: JEKODRORNCCGIZ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 420.53, ALogP 2.32, HBA 6, HBD 3, PSA 118.72, QED 0.31
Compound (SMILES): CC(CCc1ccc(-c2ccc(OCCCNC(=N)N)cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: KDHDIZBNABJGNT-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 9.49 nM (pChEMBL 8.020000457763672)
Descriptors: MW 462.57, ALogP 1.85, HBA 6, HBD 5, PSA 154.6, QED 0.11
Compound (SMILES): C[C@@](CCc1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GGIDQMXKOSYOHO-RUZDIDTESA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 < 2.13 nM (pChEMBL 8.67199993133545)
Descriptors: MW 490.62, ALogP 2.7, HBA 7, HBD 2, PSA 105.17, QED 0.28
Compound (SMILES): C[C@@](CCc1ccc(-c2ccc3c(c2)OCO3)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: NUJZDOQEEVSPKK-LJQANCHMSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 391.45, ALogP 2.32, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): C[C@@](CCc1ccc(-c2ccc(O)cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: LICRIQHQBZYTRN-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 3.68 nM (pChEMBL 8.430000305175781)
Descriptors: MW 363.44, ALogP 2.3, HBA 5, HBD 3, PSA 103.7, QED 0.54
Compound (SMILES): C[C@@](CCc1ccc(-c2ccc(O)cc2)cc1)(C(=O)O)S(C)(=O)=O
InChIKey: KLVDFUDHPIQNQQ-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 > 92.5 nM (pChEMBL 7.033999919891357)
Descriptors: MW 348.42, ALogP 2.88, HBA 4, HBD 2, PSA 91.67, QED 0.84
Compound (SMILES): C[C@@](CCc1ccc(-c2ccc(C(=O)CO)cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: DBRUEVNKHQJZOQ-HXUWFJFHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 405.47, ALogP 1.77, HBA 6, HBD 3, PSA 120.77, QED 0.35
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc3ccc4cccc5ccc2c3c45)c1)C(=O)O
InChIKey: WXYOTFKPGLXJBW-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as transactivation activity
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.55, ALogP 6.18, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)[PH](=O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: VZYNONIAPDJFNO-OAQYLSRUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 495.54, ALogP 1.96, HBA 6, HBD 4, PSA 133.83, QED 0.35
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1ccccc1)[PH](=O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: VZYNONIAPDJFNO-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 495.54, ALogP 1.96, HBA 6, HBD 4, PSA 133.83, QED 0.35
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)P(=O)(O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: LZFBCZVLQBRVKH-OAQYLSRUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 511.54, ALogP 1.67, HBA 6, HBD 5, PSA 154.06, QED 0.29
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1ccccc1)P(=O)(O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: LZFBCZVLQBRVKH-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 511.54, ALogP 1.67, HBA 6, HBD 5, PSA 154.06, QED 0.29
Compound (SMILES): COP(=O)(O)[C@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1
InChIKey: BLIAKAQPONHNOO-JOCHJYFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 525.56, ALogP 2.32, HBA 7, HBD 4, PSA 143.06, QED 0.31
Compound (SMILES): COP(=O)(O)[C@@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1
InChIKey: BLIAKAQPONHNOO-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA
Measurement: IC50 = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 525.56, ALogP 2.32, HBA 7, HBD 4, PSA 143.06, QED 0.31
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)P(O)(O)=S)c1ccc(OCCC2CCNCC2)cc1
InChIKey: WZZZZJZNGMIDPA-OAQYLSRUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 527.61, ALogP 1.78, HBA 6, HBD 5, PSA 136.99, QED 0.28
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1ccccc1)P(O)(O)=S)c1ccc(OCCC2CCNCC2)cc1
InChIKey: WZZZZJZNGMIDPA-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA
Measurement: IC50 = 1322 nM (pChEMBL 5.880000114440918)
Descriptors: MW 527.61, ALogP 1.78, HBA 6, HBD 5, PSA 136.99, QED 0.28
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: UIJBJQDAZCEJGM-OAQYLSRUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 475.57, ALogP 1.62, HBA 6, HBD 4, PSA 133.83, QED 0.39
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1OC
InChIKey: IJWKSBPTJQMUHJ-UKTHLTGXSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 367.45, ALogP 2.77, HBA 6, HBD 1, PSA 76.07, QED 0.59
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIKey: LFGACFGWTJMDPZ-ALFLXDJESA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Activity of N-terminus hexaHis-tagged human TNSK2 expressed in Escherichia coli BL21 (DE3) cells using biotinylated NAD+ as substrate after 90 mins by Western blot analysis
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.46, ALogP 4.02, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): N#Cc1ccc(Oc2cccnc2)cc1
InChIKey: AIFAURQOXGQJRN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase coexpressed with P450 reductase by fluorimetry
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 196.21, ALogP 2.75, HBA 3, HBD 0, PSA 45.91, QED 0.74
Compound (SMILES): N#Cc1ccc(Oc2cccnc2)cc1NCc1ccccc1
InChIKey: GEVHMGOFHPUOOQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase coexpressed with P450 reductase by fluorimetry
Measurement: IC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 301.35, ALogP 4.36, HBA 4, HBD 1, PSA 57.94, QED 0.76
Compound (SMILES): N#Cc1ccc(Oc2cccnc2)cc1Oc1cccnc1
InChIKey: YGUVDVWGNNPMHH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase coexpressed with P450 reductase by fluorimetry
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 289.29, ALogP 3.93, HBA 5, HBD 0, PSA 68.03, QED 0.73
Compound (SMILES): N#Cc1ccc(Oc2cccnc2)c(Oc2cccc(Cl)c2)c1
InChIKey: NHGCBSOMBSFEIW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase coexpressed with P450 reductase by fluorimetry
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 322.75, ALogP 5.19, HBA 4, HBD 0, PSA 55.14, QED 0.66
Compound (SMILES): N#Cc1ccc(-n2ccc3ccncc32)cc1
InChIKey: RLJHXHMHZAFZHH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase coexpressed with P450 reductase by fluorimetry
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 219.25, ALogP 2.9, HBA 3, HBD 0, PSA 41.61, QED 0.63
Compound (SMILES): Clc1ccc(-n2ccc3ccncc32)cc1
InChIKey: GDMLGNYZIQPHPS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase coexpressed with P450 reductase by fluorimetry
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 228.68, ALogP 3.68, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): Cc1cc(-n2ccc3ccncc32)ccc1Cl
InChIKey: OBZDWSGYKGSBFR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase coexpressed with P450 reductase by fluorimetry
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 242.71, ALogP 3.99, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): N#Cc1ccc(-n2ccc3ccncc32)cc1Oc1ccccc1
InChIKey: FRDJTUUIUZNRGR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase coexpressed with P450 reductase by fluorimetry
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 311.34, ALogP 4.69, HBA 4, HBD 0, PSA 50.84, QED 0.55
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1scc(C)[n+]1CC.[Cl-]
InChIKey: DMINXLZXFAXHJM-KPJFUTMLSA-M
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.62, ALogP 2.74, HBA 6, HBD 0, PSA 29.12, QED 0.62
Compound (SMILES): CC(Oc1ccccc1Cl)C1=NCCN1
InChIKey: ARHDCTCZSSOSFG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in CHO cells
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 224.69, ALogP 2.11, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): CC(Oc1ccccc1Br)C1=NCCN1
InChIKey: NFGYJBCMYUYKCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5HT1A receptor
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 269.14, ALogP 2.22, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): CC(Oc1ccccc1C(F)(F)F)C1=NCCN1
InChIKey: BFKLSSIIDDEGQB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in CHO cells
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 258.24, ALogP 2.47, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): C=C(C)c1ccccc1OC(C)C1=NCCN1
InChIKey: HVCWUSZDSFHZDW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in CHO cells
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 230.31, ALogP 2.49, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): CC(Oc1ccccc1CC1CC1)C1=NCCN1
InChIKey: SEKAQUSPSDPIAN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in CHO cells
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 244.34, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): CCOc1ccccc1OC(C)C1=NCCN1
InChIKey: DYQQPAOLMYPZKE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in CHO cells
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 234.3, ALogP 1.85, HBA 4, HBD 1, PSA 42.85, QED 0.85
Compound (SMILES): CC(Oc1ccccc1OC1CC1)C1=NCCN1
InChIKey: OHLOMHGVALXPJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5HT1A receptor
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 246.31, ALogP 2, HBA 4, HBD 1, PSA 42.85, QED 0.86
Compound (SMILES): C=COc1ccccc1OC(C)C1=NCCN1
InChIKey: OKXLKFXGMFJJAL-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 232.28, ALogP 1.98, HBA 4, HBD 1, PSA 42.85, QED 0.79
Compound (SMILES): COc1ccccc1OC(C)C1=NCCN1
InChIKey: SQPFWLZXWYXMCI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in CHO cells
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 220.27, ALogP 1.46, HBA 4, HBD 1, PSA 42.85, QED 0.84
Compound (SMILES): CC(Oc1ccccc1S(C)(=O)=O)C1=NCCN1
InChIKey: BUVSDNNKXQXCRO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in CHO cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 268.34, ALogP 0.86, HBA 5, HBD 1, PSA 67.76, QED 0.88
Compound (SMILES): CC(Oc1ccccc1C=O)C1=NCCN1
InChIKey: UQOROHPPKUMVNP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in CHO cells
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 218.26, ALogP 1.27, HBA 4, HBD 1, PSA 50.69, QED 0.77