lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc2cnn(N=C3NCCN3)c2c1
InChIKey: IYLGKCYRBQLWIN-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]2BF1 from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by liquid scintillation counting
Measurement: IC50 = 20675 nM (pChEMBL 4.679999828338623)
Descriptors: MW 219.22, ALogP 0.49, HBA 3, HBD 2, PSA 54.24, QED 0.73
Compound (SMILES): Fc1cccc2cnn(N=C3NCCN3)c12
InChIKey: NGEQXHFDGLOZSS-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]2BF1 from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by liquid scintillation counting
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 219.22, ALogP 0.49, HBA 3, HBD 2, PSA 54.24, QED 0.73
Compound (SMILES): Fc1c(F)c(F)c2c(cnn2N=C2NCCN2)c1F
InChIKey: VGXAAANLAURTBX-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]2BF1 from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by liquid scintillation counting
Measurement: IC50 = 5827 nM (pChEMBL 5.239999771118164)
Descriptors: MW 273.19, ALogP 0.9, HBA 3, HBD 2, PSA 54.24, QED 0.46
Compound (SMILES): Fc1cccc2c1cnn2CC1=NCCN1
InChIKey: YGAJEEIPOLIWNS-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]2BF1 from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by liquid scintillation counting
Measurement: IC50 = 1765 nM (pChEMBL 5.75)
Descriptors: MW 218.24, ALogP 1.18, HBA 4, HBD 1, PSA 42.21, QED 0.82
Compound (SMILES): Fc1ccc2c(cnn2CC2=NCCN2)c1
InChIKey: XFWBVVQVKCKWTL-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]2BF1 from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by liquid scintillation counting
Measurement: IC50 = 2419 nM (pChEMBL 5.619999885559082)
Descriptors: MW 218.24, ALogP 1.18, HBA 4, HBD 1, PSA 42.21, QED 0.82
Compound (SMILES): Fc1ccc2cnn(CC3=NCCN3)c2c1
InChIKey: BWUDTENRHCYMSB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]2BF1 from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by liquid scintillation counting
Measurement: IC50 = 33456 nM (pChEMBL 4.480000019073486)
Descriptors: MW 218.24, ALogP 1.18, HBA 4, HBD 1, PSA 42.21, QED 0.82
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2
InChIKey: UDVFZVKAWAKSPH-RCCKNPSSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 420.55, ALogP 4.45, HBA 5, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2
InChIKey: WCRRHQFNENGKGX-CJLVFECKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 330.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 434.58, ALogP 4.84, HBA 5, HBD 0, PSA 42.01, QED 0.44
Compound (SMILES): COc1cc2c(cc1OCCCCCN1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2
InChIKey: JNTIUJCQERWHJZ-HKOYGPOVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1032.1 nM (pChEMBL 5.989999771118164)
Descriptors: MW 462.63, ALogP 5.62, HBA 5, HBD 0, PSA 42.01, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1
InChIKey: DBANLJZWKHSELJ-HAVVHWLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 448.61, ALogP 5.23, HBA 5, HBD 0, PSA 42.01, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(/C=C2\Cc3cc(OC)c(OCCCN4CCCCC4)cc3C2=O)cc1
InChIKey: XSHHSMMZQLGNLB-HKOYGPOVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 462.63, ALogP 5.62, HBA 5, HBD 0, PSA 42.01, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(/C=C2\Cc3cc(OC)c(OCCCCCN4CCCCC4)cc3C2=O)cc1
InChIKey: DFYDBTNUDKERKT-LHLOQNFPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 5729.1 nM (pChEMBL 5.239999771118164)
Descriptors: MW 490.69, ALogP 6.4, HBA 5, HBD 0, PSA 42.01, QED 0.25
Compound (SMILES): CNc1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1
InChIKey: ZRXXPDPCCMADTA-XSFVSMFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 406.53, ALogP 4.42, HBA 5, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): CCN(C)c1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1
InChIKey: ZUKUWSQYNLPXOD-CJLVFECKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 434.58, ALogP 4.84, HBA 5, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): CCCN(C)c1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1
InChIKey: NBYRKWCXRBPLLK-HAVVHWLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 448.61, ALogP 5.23, HBA 5, HBD 0, PSA 42.01, QED 0.49
Compound (SMILES): CCCN(CCC)c1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1
InChIKey: KAFVKDYWFYNONU-NCELDCMTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 476.66, ALogP 6.01, HBA 5, HBD 0, PSA 42.01, QED 0.37
Compound (SMILES): COc1cc2c(cc1OCCNC1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2
InChIKey: GZCGXZBXJSJTIU-RCCKNPSSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 434.58, ALogP 4.88, HBA 5, HBD 1, PSA 50.8, QED 0.47
Compound (SMILES): COc1cc2c(cc1OCCCNC1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2
InChIKey: HOPGRWAWBIVWFV-CJLVFECKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1540.3 nM (pChEMBL 5.809999942779541)
Descriptors: MW 448.61, ALogP 5.27, HBA 5, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): COc1cc2c(cc1OCCCCNC1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2
InChIKey: TUCQFSSTZGTFRV-HAVVHWLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 9181.3 nM (pChEMBL 5.039999961853027)
Descriptors: MW 462.63, ALogP 5.66, HBA 5, HBD 1, PSA 50.8, QED 0.36
Compound (SMILES): COc1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1
InChIKey: YNEYELCHZOTOGS-XSFVSMFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 407.51, ALogP 4.39, HBA 5, HBD 0, PSA 48, QED 0.64
Compound (SMILES): CC(C)c1ccc2c(c1)C(=O)C[C@H]1[C@](C)(CNC(=O)c3ccccc3)CCC[C@]21C
InChIKey: NKIAPGMBTZPDBZ-DOEKTCAHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin)
Measurement: IC50 = 83800 nM (pChEMBL 4.079999923706055)
Descriptors: MW 403.57, ALogP 5.89, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C/N=C/c3c(O)ccc4ccccc34)CCC[C@]21C
InChIKey: BXJDRVIMHGMFKC-YMMHKXHFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 439.64, ALogP 7.8, HBA 2, HBD 1, PSA 32.59, QED 0.41
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIKey: NYUQRXIIWRWVSM-UHFFFAOYSA-N
Target: Salicylate synthetase, Irp9 (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: Q9X9I8
Assay: Inhibition of Yersinia enterocolitica Irp9 using chorismate as substrate assessed as salicylate production by fluorescence spectrometry
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 430.26, ALogP 1.56, HBA 12, HBD 2, PSA 247.16, QED 0.49
Compound (SMILES): COC(=O)Oc1c([N+](=O)[O-])cc2oc(=O)sc2c1[N+](=O)[O-]
InChIKey: BXVKBNPNUFOKOS-UHFFFAOYSA-N
Target: Salicylate synthetase, Irp9 (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: Q9X9I8
Assay: Inhibition of Yersinia enterocolitica Irp9 using chorismate as substrate assessed as salicylate production by fluorescence spectrometry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.2, ALogP 1.82, HBA 10, HBD 0, PSA 152.02, QED 0.36
Compound (SMILES): COC(=O)Oc1c(Cl)cc2oc(=O)sc2c1[N+](=O)[O-]
InChIKey: YDKAICSDAOTTCA-UHFFFAOYSA-N
Target: Bifunctional chorismate mutase/prephenate dehydratase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9J8
Assay: Inhibition of Escherichia coli K-12 EcCM expressed in Escherichia coli BL21 Star (DE3) pLysS using chorismate as substrate assessed as disappearance of chorismate by stopped-flow analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 305.65, ALogP 2.56, HBA 8, HBD 0, PSA 108.88, QED 0.36
Compound (SMILES): O=c1oc2cc(Br)c(O)c(Br)c2s1
InChIKey: IMCHHEFYSSYRFL-UHFFFAOYSA-N
Target: Salicylate synthetase, Irp9 (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: Q9X9I8
Assay: Inhibition of Yersinia enterocolitica Irp9 using chorismate as substrate assessed as salicylate production by fluorescence spectrometry
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 325.96, ALogP 3.09, HBA 4, HBD 1, PSA 50.44, QED 0.81
Compound (SMILES): O=C1S/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)C(=O)N1c1ccccc1
InChIKey: UHDOGMFMIUYZPC-NTUHNPAUSA-N
Target: Salicylate synthetase, Irp9 (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: Q9X9I8
Assay: Inhibition of Yersinia enterocolitica Irp9 using chorismate as substrate assessed as salicylate production by fluorescence spectrometry
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 387.33, ALogP 3.45, HBA 8, HBD 1, PSA 143.89, QED 0.48
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Cn1sc4ccccc4c1=O)(C3)C2
InChIKey: VVPSCYANUUMHDP-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 min interval for 1 hr by FRET analysis
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.52, ALogP 3.93, HBA 4, HBD 1, PSA 51.1, QED 0.89
Compound (SMILES): CC12CC3(C)CC(O)(C1)CC(NC(=O)Cn1sc4ccccc4c1=O)(C2)C3
InChIKey: KWWIQXSAESVAOP-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 min interval for 1 hr by FRET analysis
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 386.52, ALogP 3.04, HBA 5, HBD 2, PSA 71.33, QED 0.85
Compound (SMILES): O=C(CCn1sc2ccccc2c1=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: MTPDDWDDMFGEEU-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 min interval for 1 hr by FRET analysis
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 356.49, ALogP 3.54, HBA 4, HBD 1, PSA 51.1, QED 0.91
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCn1sc4ccccc4c1=O)(C3)C2
InChIKey: YECNUELCGRKODH-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 min interval for 1 hr by FRET analysis
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 384.55, ALogP 4.32, HBA 4, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): CC12CC3(C)CC(O)(C1)CC(NC(=O)CCn1sc4ccccc4c1=O)(C2)C3
InChIKey: QZQFSXCPKVZPDO-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 min interval for 1 hr by FRET analysis
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 400.54, ALogP 3.43, HBA 5, HBD 2, PSA 71.33, QED 0.83
Compound (SMILES): O=C(CCn1sc2ccccc2c1=O)NC12CC3CC(CC(O)(C3)C1)C2
InChIKey: GMFGJQGKGJFCPX-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 min interval for 1 hr by FRET analysis
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 372.49, ALogP 2.65, HBA 5, HBD 2, PSA 71.33, QED 0.87
Compound (SMILES): COC(=O)C12CC3CC(CC(NC(=O)CCn4sc5ccccc5c4=O)(C3)C1)C2
InChIKey: IWFTYCRHLKJERM-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 min interval for 1 hr by FRET analysis
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 414.53, ALogP 3.08, HBA 6, HBD 1, PSA 77.4, QED 0.76
Compound (SMILES): O=C(CCn1sc2cccc(F)c2c1=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: ARAGOMJLEFVMKN-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 min interval for 1 hr by FRET analysis
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.48, ALogP 3.68, HBA 4, HBD 1, PSA 51.1, QED 0.89
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCn1sc4cccc(F)c4c1=O)(C3)C2
InChIKey: YAFWPZIMAZZCDK-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 min interval for 1 hr by FRET analysis
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 402.54, ALogP 4.46, HBA 4, HBD 1, PSA 51.1, QED 0.82
Compound (SMILES): CC12CC3(C)CC(O)(C1)CC(NC(=O)CCn1sc4cccc(F)c4c1=O)(C2)C3
InChIKey: KLORHPCJGQECSK-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 min interval for 1 hr by FRET analysis
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.53, ALogP 3.57, HBA 5, HBD 2, PSA 71.33, QED 0.8
Compound (SMILES): O=C(CCn1sc2cccc(F)c2c1=O)NC12CC3CC(CC(O)(C3)C1)C2
InChIKey: ZYTBREURZGASBF-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 min interval for 1 hr by FRET analysis
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.48, ALogP 2.79, HBA 5, HBD 2, PSA 71.33, QED 0.84
Compound (SMILES): COC(=O)C12CC3CC(CC(NC(=O)CCn4sc5cccc(F)c5c4=O)(C3)C1)C2
InChIKey: XDUWQXFKFYXFAD-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 min interval for 1 hr by FRET analysis
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.52, ALogP 3.22, HBA 6, HBD 1, PSA 77.4, QED 0.74
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: FPFRNGPZYACDCV-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 min interval for 1 hr by FRET analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 385.49, ALogP 2.43, HBA 5, HBD 2, PSA 80.2, QED 0.8
Compound (SMILES): O=C(CCn1sc2ccccc2c1=O)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: UQJCHNSEYZBHFO-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 min interval for 1 hr by FRET analysis
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 399.52, ALogP 2.82, HBA 5, HBD 2, PSA 80.2, QED 0.78
Compound (SMILES): O=C(CCn1sc2cccc(F)c2c1=O)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: APWQEHXONFBVFY-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 min interval for 1 hr by FRET analysis
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 417.51, ALogP 2.96, HBA 5, HBD 2, PSA 80.2, QED 0.75
Compound (SMILES): O=C(O)CCn1sc2ccccc2c1=O
InChIKey: SXQUSVVYDTZILU-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 min interval for 1 hr by FRET analysis
Measurement: IC50 = 12780 nM (pChEMBL 4.889999866485596)
Descriptors: MW 223.25, ALogP 1.54, HBA 4, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCc1ccccn1
InChIKey: CWZNLIFVJRWTQV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant His6-tagged InhA expressed in Escherichia coli BL21(DE3) using 2-trans-decenoyl-CoA as substrate incubated for 2 hrs prior to substrate addition by spectrophotometry
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 328.28, ALogP 1.21, HBA 7, HBD 1, PSA 120.27, QED 0.56
Compound (SMILES): O=C(Cn1c(=O)oc2cc(Cl)ccc21)Nc1ncc([N+](=O)[O-])s1
InChIKey: YCRGHYGRCLDZKS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant His6-tagged InhA expressed in Escherichia coli BL21(DE3) using 2-trans-decenoyl-CoA as substrate incubated for 2 hrs prior to substrate addition by spectrophotometry
Measurement: IC50 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 354.73, ALogP 2.25, HBA 8, HBD 1, PSA 120.27, QED 0.57
Compound (SMILES): O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ncc([N+](=O)[O-])s1
InChIKey: LTNDMQJXEDUHAD-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant His6-tagged InhA expressed in Escherichia coli BL21(DE3) using 2-trans-decenoyl-CoA as substrate incubated for 2 hrs prior to substrate addition by spectrophotometry
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 365.28, ALogP 1.51, HBA 10, HBD 1, PSA 163.41, QED 0.52
Compound (SMILES): O=C(Cn1c(=O)oc2cc(Cl)ccc21)Nc1nc2ccccc2s1
InChIKey: JJPMIAUXFOGRMC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant His6-tagged InhA expressed in Escherichia coli BL21(DE3) using 2-trans-decenoyl-CoA as substrate incubated for 2 hrs prior to substrate addition by spectrophotometry
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.79, ALogP 3.5, HBA 6, HBD 1, PSA 77.13, QED 0.61
Compound (SMILES): O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1nc2ccccc2s1
InChIKey: WFIUGHUTRRPWLU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant His6-tagged InhA expressed in Escherichia coli BL21(DE3) using 2-trans-decenoyl-CoA as substrate incubated for 2 hrs prior to substrate addition by spectrophotometry
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 370.35, ALogP 2.75, HBA 8, HBD 1, PSA 120.27, QED 0.44
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)Nc1cc(Cl)ccc1Cl
InChIKey: SVCCNAMTTYBAQR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant His6-tagged InhA expressed in Escherichia coli BL21(DE3) using 2-trans-decenoyl-CoA as substrate incubated for 2 hrs prior to substrate addition by spectrophotometry
Measurement: IC50 = 22120 nM (pChEMBL 4.659999847412109)
Descriptors: MW 337.16, ALogP 3.54, HBA 4, HBD 1, PSA 64.24, QED 0.8
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(Cl)c(Cl)c1
InChIKey: CADHJCQRDNCVGP-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant His6-tagged InhA expressed in Escherichia coli BL21(DE3) using 2-trans-decenoyl-CoA as substrate incubated for 2 hrs prior to substrate addition by spectrophotometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 337.16, ALogP 3.54, HBA 4, HBD 1, PSA 64.24, QED 0.8
Compound (SMILES): CCc1nc(C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12
InChIKey: WUZJRHKAIFSDMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 519.69, ALogP 7.11, HBA 4, HBD 3, PSA 82.7, QED 0.17
Compound (SMILES): Cc1nc(C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12
InChIKey: ONXBROBTQDOBSV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 449.56, ALogP 5.29, HBA 4, HBD 3, PSA 82.7, QED 0.32
Compound (SMILES): Cc1nc(C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12
InChIKey: XEPUHYVPCYWYRB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 477.61, ALogP 6.07, HBA 4, HBD 3, PSA 82.7, QED 0.25
Compound (SMILES): Cc1nc(C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12
InChIKey: OOCKQJHRJFDPCK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 505.67, ALogP 6.85, HBA 4, HBD 3, PSA 82.7, QED 0.19
Compound (SMILES): CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@](C)(CO)[C@@H]1CC2
InChIKey: ZSMYLYMVTJVQIR-XUVXKRRUSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.46, ALogP 4.52, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): CC#CC#Cc1ccc(C#CC(O)CO)s1
InChIKey: MZCFHXFKOQBSQU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC substrate incubated for 20 mins by fluorometry
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 230.29, ALogP 0.83, HBA 3, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): OCc1ccc(-c2ccc(C#CC(O)CO)s2)s1
InChIKey: WNRIEIDIQRVQRK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC substrate incubated for 20 mins by fluorometry
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 280.37, ALogP 1.67, HBA 5, HBD 3, PSA 60.69, QED 0.75
Compound (SMILES): CC(C)CC(=O)OCCC#Cc1ccc(-c2ccc(COC(=O)CC(C)C)s2)s1
InChIKey: KWTCTHJCQNSERL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC substrate incubated for 20 mins by fluorometry
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 432.61, ALogP 5.9, HBA 6, HBD 0, PSA 52.6, QED 0.28
Compound (SMILES): COCc1ccc(-c2ccc(-c3cccs3)s2)s1
InChIKey: BUCGRKJUXCTDSV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC substrate incubated for 20 mins by fluorometry
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 292.45, ALogP 5.35, HBA 4, HBD 0, PSA 9.23, QED 0.63
Compound (SMILES): CCOCc1ccc(-c2ccc(-c3cccs3)s2)s1
InChIKey: DOKJYHYOFKRCDU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC substrate incubated for 20 mins by fluorometry
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 306.48, ALogP 5.74, HBA 4, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): CC#CC#CC#C/C=C/C=C/C(CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KLTXRQGABURCIX-AOUKXPKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC substrate incubated for 20 mins by fluorometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.41, ALogP -1.3, HBA 7, HBD 5, PSA 119.61, QED 0.28
Compound (SMILES): C=CC(O)C(/C=C/C#CC#CC#CC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: NISIHBIHTDBRMT-DXADPJNBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC substrate incubated for 20 mins by fluorometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.38, ALogP -1.7, HBA 7, HBD 5, PSA 119.61, QED 0.28
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZKMRZIYTCZLEAV-VVJIWJAZSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cells preincubated for 1 hr followed by LPS addition measured after 5 hrs using factor 10a chromogenic substrate in presence of prothrombin complex
Measurement: IC50 = 9.581 nM (pChEMBL 8.020000457763672)
Descriptors: MW 796.99, ALogP 1.29, HBA 14, HBD 9, PSA 236.06, QED 0.1
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LKYABSOYLMWGQR-WLMDKFIXSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cells preincubated for 1 hr followed by LPS addition measured after 5 hrs using factor 10a chromogenic substrate in presence of prothrombin complex
Measurement: IC50 = 15.95 nM (pChEMBL 7.800000190734863)
Descriptors: MW 780.99, ALogP 2.32, HBA 13, HBD 8, PSA 215.83, QED 0.11
Compound (SMILES): Cc1nc(C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12
InChIKey: QWENAWZBDMGXSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 533.72, ALogP 7.63, HBA 4, HBD 3, PSA 82.7, QED 0.15
Compound (SMILES): Cc1nc(C(=O)NCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12
InChIKey: PBXMVNNJJHHBCU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 561.77, ALogP 8.41, HBA 4, HBD 3, PSA 82.7, QED 0.13
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: OLKLOVAJULLISR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 491.64, ALogP 6.55, HBA 4, HBD 3, PSA 82.7, QED 0.2
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: XKKFXCKMPXLPKK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 567.74, ALogP 8.21, HBA 4, HBD 3, PSA 82.7, QED 0.15
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1
InChIKey: WKAJCZZPMZGMDI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 585.73, ALogP 8.35, HBA 4, HBD 3, PSA 82.7, QED 0.14
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc3c2[nH]c2ccccc23)cc1
InChIKey: ZXEXKQSBZMYPAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 97.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 597.76, ALogP 8.22, HBA 5, HBD 3, PSA 91.93, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: UTSQNVLOMVPCIW-YTTGMZPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 595.79, ALogP 7.05, HBA 5, HBD 3, PSA 99.35, QED 0.18
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)[C@@H]1Cc2c([nH]c3ccccc23)CN1
InChIKey: LBOYVYBBAFDIGX-NDEPHWFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 495.67, ALogP 5.4, HBA 4, HBD 4, PSA 81.84, QED 0.23
Compound (SMILES): CC1c2[nH]c3ccccc3c2C[C@@H](C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)N1C(=O)OC(C)(C)C
InChIKey: HLSFNIKGKKTOIA-TWAVRPEISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 609.82, ALogP 7.61, HBA 5, HBD 3, PSA 99.35, QED 0.17
Compound (SMILES): CC1N[C@H](C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)Cc2c1[nH]c1ccccc21
InChIKey: HSQBZWURRKNSMR-TXMUIZFDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 509.7, ALogP 5.96, HBA 4, HBD 4, PSA 81.84, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SPJCDWMOZIAYNB-HKBQPEDESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 583.78, ALogP 6.82, HBA 5, HBD 4, PSA 108.14, QED 0.14
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: KADKUQSSIRPDHT-VWLOTQADSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 483.66, ALogP 5.25, HBA 4, HBD 4, PSA 95.83, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: PVXRLGDBKZOULP-PMERELPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 525.7, ALogP 5.43, HBA 4, HBD 4, PSA 98.91, QED 0.19
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3ccc(F)cc3)C=C(c3ccccc3)N=4)o2)c1
InChIKey: JAFVLZFGBZDIEY-YUMHPJSZSA-N
Target: Sensor protein kinase WalK (SINGLE PROTEIN), Staphylococcus epidermidis (strain ATCC 35984 / RP62A)
UniProt: Q5HK19
Assay: Inhibition of recombinant Staphylococcus epidermidis ATCC 35984 N-terminal GB1-tagged YycG expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by ATP addition after 30 mins by kinase-glo assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 522.56, ALogP 5.1, HBA 6, HBD 1, PSA 84.8, QED 0.35
Compound (SMILES): [3H]C(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)C([3H])(C)C
InChIKey: FWMLORBQOYCLSM-DIRDFJCVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity to human ORL1 receptor expressed in African green monkey COS7 cells assessed per mg protein after 90 mins by Scatchard plot analysis
Measurement: Kd = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 981.21, ALogP -0.98, HBA 12, HBD 16, PSA 407.97, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FWMLORBQOYCLSM-LBMZLVLQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]isoVa-RYYRIK-NH2 from human ORL1 receptor expressed in African green monkey COS7 cells after 90 mins by topcount analysis
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 981.21, ALogP -0.98, HBA 12, HBD 16, PSA 407.97, QED 0.02
Compound (SMILES): CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
InChIKey: ZIFPDFJLCODQOJ-GXMFGVCRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]]nociceptin from human ORL1 receptor expressed in African green monkey COS7 cells after 90 mins by topcount analysis
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 953.16, ALogP -1.61, HBA 12, HBD 16, PSA 407.97, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CVIFIZRDPAGGBL-YNEYNXGLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]]nociceptin from human ORL1 receptor high affinity binding site expressed in African green monkey COS7 cells after 90 mins by topcount analysis
Measurement: IC50 = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 967.19, ALogP -1.37, HBA 12, HBD 16, PSA 407.97, QED 0.02
Compound (SMILES): c1ccc2c(NCCNc3ccnc4ccccc34)ccnc2c1
InChIKey: FGYOUZJTBKNABF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human alpha1A adrenergic receptor transfected in COS1 cells
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 314.39, ALogP 4.31, HBA 4, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): Cc1ccc2nccc(NCCNc3ccnc4ccc(C)cc34)c2c1
InChIKey: YKNISNOKAVDJNX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human alpha1A adrenergic receptor transfected in COS1 cells
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): Cc1ccc2c(NCCNc3ccnc4cc(C)ccc34)ccnc2c1
InChIKey: ZEJCAUGJSXGWIE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human alpha1A adrenergic receptor transfected in COS1 cells
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): COc1ccc2c(NCCNc3ccnc4cc(OC)ccc34)ccnc2c1
InChIKey: YUGFJKZNDFXBRF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human alpha1A adrenergic receptor transfected in COS1 cells
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 374.44, ALogP 4.32, HBA 6, HBD 2, PSA 68.3, QED 0.47
Compound (SMILES): Cc1cccc2c(NCCNc3ccnc4c(C)cccc34)ccnc12
InChIKey: DZTKYUPHGYMDEB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human alpha1A adrenergic receptor transfected in COS1 cells
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): Cc1ccc2nccc(NCCCCCCCNc3ccnc4ccc(C)cc34)c2c1
InChIKey: WBBAPMUEBOCQHN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human alpha1A adrenergic receptor transfected in COS1 cells
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 412.58, ALogP 6.87, HBA 4, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): COc1ccc2nccc(NCCCCCCCNc3ccnc4ccc(OC)cc34)c2c1
InChIKey: PXQYFYKYPSFRJV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human alpha1A adrenergic receptor transfected in COS1 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): Cc1ccc2c(NCCCCCCCNc3ccnc4cc(C)ccc34)ccnc2c1
InChIKey: LTACTAZJIYCENM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human alpha1A adrenergic receptor transfected in COS1 cells
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 412.58, ALogP 6.87, HBA 4, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): COc1ccc2c(NCCCCCCCNc3ccnc4cc(OC)ccc34)ccnc2c1
InChIKey: UZQGZSISQVAYCO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human alpha1A adrenergic receptor transfected in COS1 cells
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): COc1cccc2c(NCCCCCCCNc3ccnc4c(OC)cccc34)ccnc12
InChIKey: XGRRECSBDVKHCC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from human alpha1A adrenergic receptor transfected in COS1 cells
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIKey: HBOQXIRUPVQLKX-BBWANDEASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Non-competitive inhibition of mushroom tyrosinase
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 879.4, ALogP 17.43, HBA 6, HBD 0, PSA 78.9, QED 0.03
Compound (SMILES): O=C(NCCc1c[nH]c2cc(O)ccc12)c1cc(O)cc(O)c1
InChIKey: KDKQCSKOPQSGQA-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human HMV-2 melanoma cells after 5 mins by spectrophotometry
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 312.32, ALogP 2.26, HBA 4, HBD 5, PSA 105.58, QED 0.51
Compound (SMILES): N=C(N)N[C@@H]1CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1
InChIKey: YYVXAXFBIPVEPU-SRVKXCTJSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.38, ALogP -1.59, HBA 4, HBD 6, PSA 146.12, QED 0.28
Compound (SMILES): N=C(N)N1CCC(C(N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CC1
InChIKey: ZQRUPFZEQPUPTB-LSLKUGRBSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.44, ALogP -0.87, HBA 4, HBD 5, PSA 151.32, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIKey: GOEYECACIBFJGZ-NPAGUKBMSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Agonist activity at rat MRGPRC
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1971.24
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CQZWLVDDIOZTJI-RYUDHWBXSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.4, ALogP -1.21, HBA 4, HBD 6, PSA 160.11, QED 0.19
Compound (SMILES): N=C(N)NC[C@@H]1CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1
InChIKey: BFLKQEFSKSGPPF-AVGNSLFASA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.41, ALogP -1.34, HBA 4, HBD 6, PSA 146.12, QED 0.27
Compound (SMILES): N=C(N)Nc1cccc(C(N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: YKCDVZGMEHGJGV-MLCCFXAWSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 0.2, HBA 4, HBD 6, PSA 160.11, QED 0.31
Compound (SMILES): N=C(N)Nc1ccc(C[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: JGVSHHWPQVGYRT-HOTGVXAUSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.44, ALogP 0.07, HBA 4, HBD 6, PSA 160.11, QED 0.29
Compound (SMILES): N=C(N)Nc1ccc(C[C@@H](N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: JGVSHHWPQVGYRT-CVEARBPZSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.44, ALogP 0.07, HBA 4, HBD 6, PSA 160.11, QED 0.29
Compound (SMILES): COc1ccccc1C(=O)/C=C1\C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: XBBNZGWNCBWFDK-LKUDQCMESA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at human MrgX1 transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.56, ALogP 5.73, HBA 3, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): O=c1nc(/C=C/c2ccc(/C=C/c3cc(C(F)(F)F)[nH]c(=O)n3)cc2)cc(C(F)(F)F)[nH]1
InChIKey: TYVTXRCINABLFO-KQQUZDAGSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 42210 nM (pChEMBL 4.380000114440918)
Descriptors: MW 454.33, ALogP 4.23, HBA 4, HBD 2, PSA 91.5, QED 0.58
Compound (SMILES): CNc1cc(CCNC(=O)c2ccc3oc(O)nc3c2)nc(-c2ccncc2)n1
InChIKey: AISYNKSKGHMIHC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 92100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 390.4, ALogP 2.4, HBA 8, HBD 3, PSA 126.06, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(OCC[n+]2ccc(CCS(=O)(=O)[O-])cc2)cc1
InChIKey: TVAYQJDDDOSXSP-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 77100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 364.42, ALogP 1.1, HBA 5, HBD 1, PSA 99.41, QED 0.56