lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1NS(=O)(=O)c1ccccc1
InChIKey: ONHURNHJXZEWNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 505.6, ALogP 4.27, HBA 8, HBD 2, PSA 129.2, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3cc4c(C)nc(N)cc4n(C4CCCC4)c3=O)cnc2OC)cc1
InChIKey: HZAXKWMLRSDSIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 65.64 nM (pChEMBL 7.179999828338623)
Descriptors: MW 535.63, ALogP 4.28, HBA 9, HBD 2, PSA 138.43, QED 0.36
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: CWECKQNOTUHPFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 24.69 nM (pChEMBL 7.610000133514404)
Descriptors: MW 530.61, ALogP 4.15, HBA 9, HBD 2, PSA 152.99, QED 0.38
Compound (SMILES): O=C(N[C@H]1CCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: DGAUUFHQTQVNOS-YIZRAAEISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.35, ALogP -1.53, HBA 6, HBD 3, PSA 128.28, QED 0.53
Compound (SMILES): O=C(N[C@@H]1CCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: DGAUUFHQTQVNOS-HLTSFMKQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.35, ALogP -1.53, HBA 6, HBD 3, PSA 128.28, QED 0.53
Compound (SMILES): CN1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CC1
InChIKey: CHULEIUYGBCUPR-MNOVXSKESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: Q93LQ9
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 362.41, ALogP -0.8, HBA 6, HBD 2, PSA 119.49, QED 0.63
Compound (SMILES): O=C(NC1CCS(=O)(=O)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: FIMNFAGFTCKTFG-ZJUUUORDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q8RL90
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 397.43, ALogP -1.32, HBA 7, HBD 2, PSA 150.39, QED 0.55
Compound (SMILES): O=C(Nc1ccncc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: KAHIJDGZACVJPS-ZJUUUORDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.33, ALogP 0.02, HBA 6, HBD 2, PSA 129.14, QED 0.74
Compound (SMILES): O=C(Nc1cccnc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: PAHDWZUCXYCEOG-ZJUUUORDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.33, ALogP 0.02, HBA 6, HBD 2, PSA 129.14, QED 0.74
Compound (SMILES): O=C(Nc1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: DYJIYZNTBTXKDX-BDAKNGLRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 342.33, ALogP 0.02, HBA 6, HBD 2, PSA 129.14, QED 0.74
Compound (SMILES): Nc1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)n1
InChIKey: MZUXZKDOYICLDH-SFYZADRCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q8RL90
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 357.35, ALogP -0.39, HBA 7, HBD 3, PSA 155.16, QED 0.62
Compound (SMILES): NCc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)nc1
InChIKey: IDAIQCZNAQMQNJ-ZJUUUORDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 371.38, ALogP -0.52, HBA 7, HBD 3, PSA 155.16, QED 0.58
Compound (SMILES): C[n+]1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])cc1
InChIKey: UPMIKKMJEYJTAE-MNOVXSKESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.36, ALogP -0.89, HBA 6, HBD 1, PSA 122.96, QED 0.42
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)cc1
InChIKey: MZGGYBVJMCPSIY-MNOVXSKESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 385.35, ALogP 0.33, HBA 6, HBD 3, PSA 153.55, QED 0.61
Compound (SMILES): N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)cc1)C(=O)O
InChIKey: BXMHTFQRTLBDOP-AGIUHOORSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.42, ALogP -0.42, HBA 7, HBD 4, PSA 179.57, QED 0.42
Compound (SMILES): O=C(NCC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: DSIOHNDCLFKUPP-MNOVXSKESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.41, ALogP -0.89, HBA 6, HBD 3, PSA 128.28, QED 0.54
Compound (SMILES): CN(C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C1CCNCC1
InChIKey: MUCJIRYYFHQWJE-MNOVXSKESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.41, ALogP -0.8, HBA 6, HBD 2, PSA 119.49, QED 0.63
Compound (SMILES): O=C(OC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: DILJRIOVQZVFMY-SCZZXKLOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 349.37, ALogP -0.72, HBA 7, HBD 2, PSA 125.48, QED 0.5
Compound (SMILES): O=C(N[C@H]1CCCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: BIJYWYKVNVASSF-AXFHLTTASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.41, ALogP -0.75, HBA 6, HBD 3, PSA 128.28, QED 0.56
Compound (SMILES): O=C(N[C@@H]1CCCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: BIJYWYKVNVASSF-MXWKQRLJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.41, ALogP -0.75, HBA 6, HBD 3, PSA 128.28, QED 0.56
Compound (SMILES): O=C(Nc1cnccc1C(F)(F)F)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: ZAGHGMYGYHVAMC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 530.98, ALogP 6.68, HBA 4, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): N#Cc1ccncc1NC(=O)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: SSMSQFOKQCSWCG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487.99, ALogP 5.53, HBA 5, HBD 1, PSA 81.49, QED 0.51
Compound (SMILES): O=C(Nc1cnccc1Cl)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: XSTDSVBUSNSQDW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 497.43, ALogP 6.31, HBA 4, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): O=C(Nc1cnccc1Cl)N1CC2(CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)C1
InChIKey: YNEWAIYOMRKSGO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 469.37, ALogP 5.53, HBA 4, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): O=C(Nc1cccnc1)N1CCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)CC1
InChIKey: JPMAYNJCPSUJHD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 477.01, ALogP 6.05, HBA 4, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): O=C(Nc1cccnc1)N1CCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: QCWZFAUWRDPLSG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 477.01, ALogP 6.05, HBA 4, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): O=C(Nc1cccnc1)N1CCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)C1
InChIKey: GPCWFVDGBUUADZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 462.98, ALogP 5.66, HBA 4, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): O=C(Nc1cccnc1)N1CCC2(CCCN2Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: MSGFJDOSVFVCSI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 477.01, ALogP 6.19, HBA 4, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): O=C(Nc1cccnc1)N1CCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)CC1
InChIKey: KHDLXPSQSWAGNM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 491.04, ALogP 6.44, HBA 4, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): O=C(Nc1cccnc1)N1CCCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)C1
InChIKey: ABYGQKRHQFMGHP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 8667 nM (pChEMBL 5.059999942779541)
Descriptors: MW 477.01, ALogP 6.05, HBA 4, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): O=C(Nc1cccnc1)N1CCC2(CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)CC1
InChIKey: KIJJMDSTMNWVII-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 1367 nM (pChEMBL 5.860000133514404)
Descriptors: MW 491.04, ALogP 6.44, HBA 4, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): O=C(Nc1cccnc1)N1CCCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: JTCXCQAZOXPOCF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.04, ALogP 6.44, HBA 4, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): O=C(Nc1cccnc1)N1CCCC2(CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)C1
InChIKey: KBYUTIVGWPRGFI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 491.04, ALogP 6.44, HBA 4, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): O=C(Nc1cccnc1)N1CC2(CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)C1
InChIKey: ORVARXYBUJOXTE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.98, ALogP 5.66, HBA 4, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): O=C(Nc1cccnc1)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2
InChIKey: YJHNBNMSCPKYFZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 462.98, ALogP 5.66, HBA 4, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): O=C(Nc1cccnc1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: CVKIFFDWKJJJDI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 462.98, ALogP 5.66, HBA 4, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): O=C(Nc1cccnc1)N1CC2(CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)C1
InChIKey: JQIWHNRTCHCRJK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 1367 nM (pChEMBL 5.860000133514404)
Descriptors: MW 434.93, ALogP 4.88, HBA 4, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-n2nccn2)nc1)N1CCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)CC1
InChIKey: BQRNKAAATNSNDN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 558.09, ALogP 6.02, HBA 7, HBD 1, PSA 88.41, QED 0.31
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2c1)N1CCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)CC1
InChIKey: ZQSLBYKHROGBNG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 530.07, ALogP 6.92, HBA 4, HBD 2, PSA 73.49, QED 0.29
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)C2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1.Cl
InChIKey: GRGMVSNJGMXWAY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) compound preincubated with substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 680.65, ALogP 5.55, HBA 7, HBD 0, PSA 84.44, QED 0.22
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2cc(F)ccc21
InChIKey: LXISESLTVSOLPF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.37, ALogP 0.88, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2cc(Cl)ccc21
InChIKey: UJUIPZRMKOMRCU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.83, ALogP 1.39, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(F)cccc21
InChIKey: NNXWAJVWAVPAPZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.37, ALogP 0.88, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(Cl)cccc21
InChIKey: IADWZPWKRCWMPE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.83, ALogP 1.39, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(Br)cccc21
InChIKey: VLUJVXBQLNFVKM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.28, ALogP 1.5, HBA 5, HBD 1, PSA 78.53, QED 0.82
Compound (SMILES): Cc1cccc2c1CCN2C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: XJNOEUSVGFJGLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 354.41, ALogP 1.05, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): COc1cccc2c1CCN2C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: BIXKKBQECSTCMN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.41, ALogP 0.75, HBA 6, HBD 1, PSA 87.76, QED 0.85
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c1cccc2C(F)(F)F
InChIKey: JVFSDXQBBQIWBM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.38, ALogP 1.76, HBA 5, HBD 1, PSA 78.53, QED 0.84
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(OC(F)(F)F)cccc21
InChIKey: NWRXYTMCKVBTKP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.38, ALogP 1.64, HBA 6, HBD 1, PSA 87.76, QED 0.8
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccccc3)cccc21
InChIKey: WBLYYZMOJFRKFU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.48, ALogP 2.41, HBA 5, HBD 1, PSA 78.53, QED 0.71
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccccn3)cccc21
InChIKey: QYWBMAVBPPCNAD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 417.47, ALogP 1.8, HBA 6, HBD 1, PSA 91.42, QED 0.7
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3cccnc3)cccc21
InChIKey: GXZTVBBVCJUSKC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.47, ALogP 1.8, HBA 6, HBD 1, PSA 91.42, QED 0.7
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccncc3)cccc21
InChIKey: QFOFHWPQHOESHM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 417.47, ALogP 1.8, HBA 6, HBD 1, PSA 91.42, QED 0.7
Compound (SMILES): CN1CCN(c2cccc3c2CCN3C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)CC1
InChIKey: RWWRRZNPLVRCJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 438.53, ALogP 0.49, HBA 7, HBD 1, PSA 85.01, QED 0.74
Compound (SMILES): CN1CCN(Cc2cccc3c2CCN3C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)CC1
InChIKey: PLOZCOMIWYJHAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 452.56, ALogP 0.49, HBA 7, HBD 1, PSA 85.01, QED 0.71
Compound (SMILES): Cn1c(CC(=O)N2CCc3ccccc32)nc(N2CCOCC2)cc1=O
InChIKey: DALZLCXHMHOFAJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.41, ALogP 0.75, HBA 6, HBD 0, PSA 67.67, QED 0.81
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: UAXHPOBBKRWJGA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 354.41, ALogP 1.13, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): CC1(C)Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: XKPMADVSFJYDPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 368.44, ALogP 1.52, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): CC1CN(C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c2ccccc21
InChIKey: CBPIBWZOJGKQSF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.41, ALogP 1.3, HBA 5, HBD 1, PSA 78.53, QED 0.9
Compound (SMILES): CC1(C)CN(C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c2ccccc21
InChIKey: SONKMXSQGHFTFK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.44, ALogP 1.47, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: UAXHPOBBKRWJGA-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in BRAF-V600E/PTEN-deficient human UACC62 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 354.41, ALogP 1.13, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: UAXHPOBBKRWJGA-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.41, ALogP 1.13, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): CN(C)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N5CCCC5)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: JUASNUGVQBWXIG-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human CK-alpha1 by tryptophan fluorescence spectroscopic analysis
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 478.68, ALogP 4.81, HBA 2, HBD 0, PSA 14.24, QED 0.32
Compound (SMILES): CN(C)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: YSVQQPXOQCLAHU-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human CK-alpha1 by tryptophan fluorescence spectroscopic analysis
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 521.11, ALogP 6.51, HBA 2, HBD 0, PSA 14.24, QED 0.22
Compound (SMILES): CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: JTHZHUISRRARBT-UHFFFAOYSA-L
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Binding affinity to human CK-beta by tryptophan fluorescence spectroscopic analysis
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 577.22, ALogP 7.41, HBA 2, HBD 0, PSA 14.24, QED 0.11
Compound (SMILES): CC(C)Oc1c(C(Nc2ccccn2)c2ccccc2)ccc2cccnc12
InChIKey: WQXPQDGUUMRXFC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.47, ALogP 5.62, HBA 4, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): O=C(/C=C/c1sc2cc(F)ccc2c1Cl)NO
InChIKey: CYUZVFQWJNWGNR-ONEGZZNKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 271.7, ALogP 3.21, HBA 3, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): CC(C)C(=O)NC(c1ccccc1Cl)c1ccc2cccnc2c1O
InChIKey: FPISIVZHARXNRT-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.84, ALogP 4.46, HBA 3, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): O=C(NC(c1ccccc1Cl)c1ccc2cccnc2c1O)c1ccccc1
InChIKey: GPLKKGFSUQUXNI-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.85, ALogP 5.11, HBA 3, HBD 2, PSA 62.22, QED 0.51
Compound (SMILES): Cc1ccccc1C(Nc1ccccn1)c1ccc2cccnc2c1O
InChIKey: SPRYGMKSLFQEGD-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 341.41, ALogP 4.85, HBA 4, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): Cc1ccc2ccc(C(Nc3ccccn3)c3ccccc3C)c(O)c2n1
InChIKey: LIRXDQGKAKZWIS-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.44, ALogP 5.15, HBA 4, HBD 2, PSA 58.04, QED 0.53
Compound (SMILES): Cc1cccc(NC(c2ccccc2[N+](=O)[O-])c2ccc3ccc(C)nc3c2O)n1
InChIKey: HCXGCAWPVBLUSN-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 400.44, ALogP 5.06, HBA 6, HBD 2, PSA 101.18, QED 0.36
Compound (SMILES): Cc1ccnc(NC(c2ccccc2[N+](=O)[O-])c2ccc3ccc(C)nc3c2O)c1
InChIKey: VXPGAZJVEWWXED-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.44, ALogP 5.06, HBA 6, HBD 2, PSA 101.18, QED 0.36
Compound (SMILES): Cc1ccnc(NC(c2ccccn2)c2ccc3cccnc3c2O)c1
InChIKey: IOQCYUYXGUSASM-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 342.4, ALogP 4.24, HBA 5, HBD 2, PSA 70.93, QED 0.58
Compound (SMILES): Cc1ccnc(NC(c2ccccn2)c2ccc3ccc(C)nc3c2O)c1
InChIKey: IIWPMNYYCZOWBD-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 356.43, ALogP 4.55, HBA 5, HBD 2, PSA 70.93, QED 0.56
Compound (SMILES): Cc1ccnc(NC(c2cccc([N+](=O)[O-])c2)c2ccc3cccnc3c2O)c1
InChIKey: CKWCYYXSFATAIE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 386.41, ALogP 4.75, HBA 6, HBD 2, PSA 101.18, QED 0.38
Compound (SMILES): Cc1ccnc(NC(c2cccc([N+](=O)[O-])c2)c2ccc3ccc(C)nc3c2O)c1
InChIKey: TVXGPVQFFRJBBV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 400.44, ALogP 5.06, HBA 6, HBD 2, PSA 101.18, QED 0.36
Compound (SMILES): Cc1ccc2ccc(C(Nc3ccccn3)c3cccc(OCc4ccccc4)c3)c(O)c2n1
InChIKey: HCTZDSCZZMIZFD-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 447.54, ALogP 6.42, HBA 5, HBD 2, PSA 67.27, QED 0.3
Compound (SMILES): Cc1cccc(NC(c2cccc(OCc3ccccc3)c2)c2ccc3ccc(C)nc3c2O)n1
InChIKey: IOTRZXZUAZMJBV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 461.57, ALogP 6.73, HBA 5, HBD 2, PSA 67.27, QED 0.28
Compound (SMILES): COc1cccc(C(Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2O)c1
InChIKey: FEQPLAMQCMIQNR-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.47, ALogP 5.16, HBA 5, HBD 2, PSA 67.27, QED 0.5
Compound (SMILES): Cc1ccnc(NC(c2ccc(Cl)c(Cl)c2)c2ccc3cccnc3c2O)c1
InChIKey: WTBOEJUBSJEKIB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: AlphaScreen Assay: The following example describes an assay that measured the ability of compounds to inhibit the binding of p53 to MDM2 using the AlphaScreen assay technology (PerkinElmer). The following protocol is an adaptation of the method described by H. R. Lawrence et al. (Bioorg. Med. Chem. Lett. 19 (2009) 3756-3759). Recombinant, truncated, human, N-terminal GST-MDM2 (aa 1-150) was obtained from GeneScript. Wild-type, full length human N-terminal 6-his p53 was purchased from SignalChem.Resulting in a final reaction volume of 24 μl PBS, 0.1% Tween-20, and 10% glycerol, 30 ng of MDM2 was added, followed by the addition of 10 of compound diluted in 100% DMSO that provided a final DMSO concentration of 4%. 30 ng of p53 was then added, mixed, and incubated at room temperature for 1 hour. Glutathione donor beads and Nickel acceptor beads (0.5 μg each; PerkinElmer) were added under subdued lighting conditions to a final reaction volume of 30 μl/well in a 96 well, ½ volume Proxima plate.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 410.3, ALogP 6.15, HBA 4, HBD 2, PSA 58.04, QED 0.42
Compound (SMILES): Cc1ccnc(NC(c2ccc(Cl)c(Cl)c2)c2ccc3ccc(C)nc3c2O)c1
InChIKey: SMBYLHNICQGSGM-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 424.33, ALogP 6.46, HBA 4, HBD 2, PSA 58.04, QED 0.39
Compound (SMILES): COc1ccc(C(Nc2ccccn2)c2ccc3cccnc3c2O)cc1OC
InChIKey: KVIWTXYWCVKZLF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 387.44, ALogP 4.55, HBA 6, HBD 2, PSA 76.5, QED 0.51
Compound (SMILES): COc1ccc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1OC
InChIKey: LOYXKFMCNYZVQD-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 401.47, ALogP 4.86, HBA 6, HBD 2, PSA 76.5, QED 0.48
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2ccc(F)cc2)ccc2cccnc12
InChIKey: ZFIFSEVGGSGLQA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.38, ALogP 4.68, HBA 4, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): Cc1ccc2ccc(C(Nc3ccccn3)c3ccc(F)cc3)c(O)c2n1
InChIKey: LFYIPVBMUBBSDE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.4, ALogP 4.98, HBA 4, HBD 2, PSA 58.04, QED 0.54
Compound (SMILES): Cc1ccc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1
InChIKey: OJAIFUHEEXDAOM-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 355.44, ALogP 5.15, HBA 4, HBD 2, PSA 58.04, QED 0.53
Compound (SMILES): CC(=O)NC(c1ccc(C)cc1)c1ccc2cccnc2c1O
InChIKey: PMYLAQSGBOUTCD-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.37, ALogP 3.47, HBA 3, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): CC(=O)NC(c1ccc(N(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: ZURFVLHJCDOQBK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 3.23, HBA 4, HBD 2, PSA 65.46, QED 0.77
Compound (SMILES): CN(C)c1ccc(C(NC(=O)Cc2ccccc2)c2ccc3cccnc3c2O)cc1
InChIKey: GDHBPJGRXXWJQP-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 411.51, ALogP 4.45, HBA 4, HBD 2, PSA 65.46, QED 0.49
Compound (SMILES): Cc1ccnc(NC(c2ccc(N(C)C)cc2)c2ccc3cccnc3c2O)c1
InChIKey: XFTMHNBUYOONGV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 384.48, ALogP 4.91, HBA 5, HBD 2, PSA 61.28, QED 0.51
Compound (SMILES): Cc1ccnc(NC(c2ccc(N(C)C)cc2)c2ccc3ccc(C)nc3c2O)c1
InChIKey: QYAJBOGTVUKEEW-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 398.51, ALogP 5.22, HBA 5, HBD 2, PSA 61.28, QED 0.48
Compound (SMILES): Cc1cccc(NC(c2ccc(N(C)C)cc2)c2ccc3ccc(C)nc3c2O)n1
InChIKey: HOCWFUDKLDDDRQ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.51, ALogP 5.22, HBA 5, HBD 2, PSA 61.28, QED 0.48
Compound (SMILES): Cc1ccnc(NC(c2ccc([N+](=O)[O-])cc2)c2ccc3ccc(C)nc3c2O)c1
InChIKey: QOROSSPFXOLAQI-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.44, ALogP 5.06, HBA 6, HBD 2, PSA 101.18, QED 0.36
Compound (SMILES): COc1ccc(C(Nc2ccccn2)c2ccc3cccnc3c2O)cc1
InChIKey: QDQKNQUWCAUUJR-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 357.41, ALogP 4.55, HBA 5, HBD 2, PSA 67.27, QED 0.55
Compound (SMILES): COc1ccc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1
InChIKey: AHNAFZFKKQYFAI-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 371.44, ALogP 4.85, HBA 5, HBD 2, PSA 67.27, QED 0.52
Compound (SMILES): Cc1ccc2ccc(C(Nc3ccccn3)c3ccc(C)s3)c(O)c2n1
InChIKey: DVZMOTCEAHQLCS-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.47, ALogP 5.22, HBA 5, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): Oc1c(C(Nc2ccccc2Cl)c2ccccn2)ccc2cccnc12
InChIKey: IAJRVTFCVHTOBV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 361.83, ALogP 5.19, HBA 4, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): Oc1c(C(Nc2ccccc2Cl)c2cccnc2)ccc2cccnc12
InChIKey: DVBWOZORMNVQDE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 361.83, ALogP 5.19, HBA 4, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc(NC(c2ccccn2)c2ccc3cccnc3c2O)cc1
InChIKey: CFOLCQCBYGZHBA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 399.45, ALogP 4.71, HBA 6, HBD 2, PSA 84.34, QED 0.46
Compound (SMILES): CCOC(=O)c1ccc(NC(c2cccnc2)c2ccc3cccnc3c2O)cc1
InChIKey: RMGPQZGEQNZXMS-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 399.45, ALogP 4.71, HBA 6, HBD 2, PSA 84.34, QED 0.46
Compound (SMILES): COC(=O)c1cccc(NC(c2ccccn2)c2ccc3cccnc3c2O)c1
InChIKey: DGFMSPNSKHGNIQ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 385.42, ALogP 4.32, HBA 6, HBD 2, PSA 84.34, QED 0.5
Compound (SMILES): COC(=O)c1cccc(NC(c2cccnc2)c2ccc3cccnc3c2O)c1
InChIKey: ZCDVXXQDNJBRLV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 385.42, ALogP 4.32, HBA 6, HBD 2, PSA 84.34, QED 0.5
Compound (SMILES): CCCOC(=O)c1ccc(NC(c2ccccn2)c2ccc3cccnc3c2O)cc1
InChIKey: PJZIQKWXWYGRDI-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 413.48, ALogP 5.1, HBA 6, HBD 2, PSA 84.34, QED 0.41
Compound (SMILES): CCCOC(=O)c1ccc(NC(c2cccnc2)c2ccc3cccnc3c2O)cc1
InChIKey: MMZPFGHCJRHRIF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 413.48, ALogP 5.1, HBA 6, HBD 2, PSA 84.34, QED 0.41
Compound (SMILES): COc1ccc(C)cc1NC(c1ccccn1)c1ccc2cccnc2c1O
InChIKey: CBKAKNIYXPYCGO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 371.44, ALogP 4.85, HBA 5, HBD 2, PSA 67.27, QED 0.52