lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(-c2ccsc2/C=C/C(C)=C/C(=O)O)c(OCCCF)c(C(C)(C)C)c1
InChIKey: CRBSWWGXRMKHJV-PICNROBXSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5BJR8
Assay: Binding affinity for Retinoic acid receptor RXR-gamma was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 430.59, ALogP 7.06, HBA 3, HBD 1, PSA 46.53, QED 0.26
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: BWVWYJNVUWUHAQ-XDHFRCMDSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5BJR8
Assay: Binding affinity for Retinoic acid receptor RXR-gamma was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 434.55, ALogP 7.35, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CCn1nnc(C2=CCCN(C)C2)n1
InChIKey: RNMOMKCRCIRYCZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: M2 agonist activity estimated by depression of isolated guinea pig left atrium
Measurement: EC50 > 51000 nM (pChEMBL 4.291999816894531)
Descriptors: MW 193.25, ALogP 0.41, HBA 5, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)c1cccnc1
InChIKey: IBEAJSQPIKDSAN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 376.46, ALogP 0.83, HBA 5, HBD 3, PSA 117.26, QED 0.52
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1cccn1C
InChIKey: PJJKGPCXAZFMMA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 484.6, ALogP 2.49, HBA 6, HBD 3, PSA 118.53, QED 0.38
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1)C(=O)C(=O)NCC(O)c1ccccc1
InChIKey: MRMDMJWTKTVMPI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 557.69, ALogP 3.66, HBA 5, HBD 4, PSA 124.6, QED 0.23
Compound (SMILES): O=C(NCCCN1CCCCC1)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: OIGDXAKQNTUARS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of arachidonic acid-induced platelet aggregation
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 531.53, ALogP 5.64, HBA 6, HBD 1, PSA 63.05, QED 0.32
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C
InChIKey: BCRUIWHBJPICOM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 296.78, ALogP 2.85, HBA 5, HBD 0, PSA 51.02, QED 0.8
Compound (SMILES): Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: RRETZLLHOMHNNB-UHFFFAOYSA-M
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: The compound was evaluated for antagonist activity against P2X purinoceptor 1 (P2X1) like receptor from rat vas deferens
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 3, PSA 126.56, QED 0.33
Compound (SMILES): CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)(F)F)CCC1)=C\C(=O)O
InChIKey: RVXMOCIUWSHBTG-BSDMPFPKSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5BJR8
Assay: Binding affinity for Retinoic acid receptor RXR-gamma was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.51, ALogP 7.4, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): COc1ccc(-c2nc(SC)n(C(=O)N(C)C)n2)cc1
InChIKey: RMOMJDZNOXKMFY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 292.36, ALogP 2.21, HBA 6, HBD 0, PSA 60.25, QED 0.81
Compound (SMILES): CCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: ZXFMPWBMCUITTN-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 7.06 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.99, ALogP 6.38, HBA 5, HBD 0, PSA 51.02, QED 0.31
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1ccnc1
InChIKey: LKJAJQNXOPUHBI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 485.59, ALogP 2.19, HBA 7, HBD 3, PSA 131.42, QED 0.28
Compound (SMILES): C=CCn1ncc(C2CCCNC2)n1
InChIKey: WUDWCZHMLGCBCZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: M2 agonist activity estimated by depression of isolated guinea pig left atrium
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 192.27, ALogP 0.93, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: VRIJNWCRRYVMEO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 465.59, ALogP 2.95, HBA 4, HBD 3, PSA 104.37, QED 0.42
Compound (SMILES): CC(/C=C/c1ccccc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: CYIQJMUSSBGDPA-RJXLRZCOSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5BJR8
Assay: Binding affinity for Retinoic acid receptor RXR-gamma was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 73.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 428.52, ALogP 7.29, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)F)CCC1)=C\C(=O)O
InChIKey: ASAHJGAFFOJUCI-BSDMPFPKSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5BJR8
Assay: Binding affinity for Retinoic acid receptor RXR-gamma was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 418.52, ALogP 7.1, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: NRTRTGUHADDPRO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of arachidonic acid-induced platelet aggregation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 519.52, ALogP 5.5, HBA 6, HBD 1, PSA 63.05, QED 0.3
Compound (SMILES): CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCCCF)CCC1)=C\C(=O)O
InChIKey: HCXVTFDYDVOCPY-XJZNFUNPSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5BJR8
Assay: Binding affinity for Retinoic acid receptor RXR-gamma was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 414.56, ALogP 7.2, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)(F)F)=C\C(=O)O
InChIKey: XMMBYJXSOLEASQ-XDHFRCMDSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5BJR8
Assay: Binding affinity for Retinoic acid receptor RXR-gamma was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 452.54, ALogP 7.65, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CCCCCCSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)C
InChIKey: WNOVRIVBMAIXOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.5, ALogP 4.46, HBA 5, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
InChIKey: TZVQRMYLYQNBOA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 504.63, ALogP 1.63, HBA 7, HBD 3, PSA 126.07, QED 0.26
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCN1CCOCC1
InChIKey: ONIATLXCZWBRKB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 490.6, ALogP 1.24, HBA 7, HBD 3, PSA 126.07, QED 0.36
Compound (SMILES): CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1
InChIKey: LOFGEQLLLVJCDY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.85, ALogP 5.36, HBA 5, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: AKOLSQVNOPLCPO-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 358.85, ALogP 4.42, HBA 5, HBD 0, PSA 51.02, QED 0.65
Compound (SMILES): C=CS(=O)(=O)c1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: ANOULJGZTVOIFB-UHFFFAOYSA-M
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: Dissociation constant at P2X purinoceptor 1 from guinea pig taenia coli
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 484.51, ALogP 2.95, HBA 8, HBD 3, PSA 160.7, QED 0.29
Compound (SMILES): CC(/C=C/c1ccccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCCCF)=C\C(=O)O
InChIKey: BIYAHXVUPFJGKI-SGCNCOIJSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5BJR8
Assay: Binding affinity for Retinoic acid receptor RXR-gamma was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 154.7 nM (pChEMBL 6.809999942779541)
Descriptors: MW 452.61, ALogP 7.73, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CC(/C=C/c1ccncc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)(F)F)=C\C(=O)O
InChIKey: IJKIEQVMZRPXJB-HKHMFKSASA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5BJR8
Assay: Binding affinity for Retinoic acid receptor RXR-gamma was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 447.5, ALogP 6.98, HBA 3, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)c(Br)s2)c1C(F)(F)F
InChIKey: GFVDOCQPEDCROT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of arachidonic acid-induced platelet aggregation
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 598.41, ALogP 6.26, HBA 6, HBD 1, PSA 63.05, QED 0.23
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCCC(F)F)=C\C(=O)O
InChIKey: DCMLUNATSBWZJQ-PICNROBXSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5BJR8
Assay: Binding affinity for Retinoic acid receptor RXR-gamma was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 476.63, ALogP 8.09, HBA 3, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): CC(/C=C/c1ccccc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
InChIKey: KWICUVGFGSNCGA-POQLEOJZSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5BJR8
Assay: Binding affinity for Retinoic acid receptor RXR-gamma was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 424.56, ALogP 7.38, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCOCC1
InChIKey: RYFCBDFLNUZBGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.82, ALogP 2.62, HBA 6, HBD 0, PSA 60.25, QED 0.79
Compound (SMILES): CSc1nc(/C=C/c2ccccc2)nn1C(=O)N(C)C
InChIKey: ISTWOSNIZSCOAJ-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 288.38, ALogP 2.7, HBA 5, HBD 0, PSA 51.02, QED 0.81
Compound (SMILES): CCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCCCC1
InChIKey: CHOFSZFLPKTBRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 406.98, ALogP 5.72, HBA 5, HBD 0, PSA 51.02, QED 0.44
Compound (SMILES): O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1
InChIKey: XWIIHZHUZCWNLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.91, ALogP 4.55, HBA 5, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1
InChIKey: FRACLEVIDYQZNB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 511.62, ALogP 3.16, HBA 6, HBD 3, PSA 122.83, QED 0.34
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1cccc(OC)c1
InChIKey: VTIAIZFLWATOKO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 511.62, ALogP 3.16, HBA 6, HBD 3, PSA 122.83, QED 0.34
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccc1OC
InChIKey: DQCYYWKVEFPNIO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 511.62, ALogP 3.16, HBA 6, HBD 3, PSA 122.83, QED 0.34
Compound (SMILES): CSc1nc(-c2ccc(C)cc2)nn1C(=O)N1CCOCC1
InChIKey: QGITUXRHOBMGQP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.4, ALogP 2.28, HBA 6, HBD 0, PSA 60.25, QED 0.8
Compound (SMILES): COc1ccc(CCNC(=O)C(CC(=O)O)NC(=O)CCCCCCCN=C(N)N)cc1
InChIKey: LVVRYABDHQGPGK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of arachidonic acid-induced platelet aggregation
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 449.55, ALogP 0.93, HBA 5, HBD 5, PSA 169.13, QED 0.14
Compound (SMILES): CCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCOCC1
InChIKey: OIAPASORPDZQIX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.96, ALogP 4.57, HBA 6, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)Cc1cccc2ccccc12
InChIKey: XWPMWIRSEUHFET-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 439.56, ALogP 2.51, HBA 4, HBD 3, PSA 104.37, QED 0.47
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCOCCO
InChIKey: ITIYFQNKFLZJTC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 465.55, ALogP 0.92, HBA 7, HBD 4, PSA 143.06, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: YOAHKNVSNCMZGQ-XPWFQUROSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity against recombinant human P2X purinoceptor 1 (P2X1 )
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 836.39, ALogP -2.45, HBA 25, HBD 10, PSA 433.97, QED 0.06
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MUYAADFIZYSSNL-WGQQHEPDSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: The compound was evaluated for antagonist activity against recombinant human receptor P2X purinoceptor 2 (P2X2 )
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 687.39, ALogP 1.9, HBA 15, HBD 6, PSA 285.2, QED 0.1
Compound (SMILES): Nc1ccc(CCSc2nc(N)c3ncn([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: IAEUEMYQURUPGA-LSCFUAHRSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: The compound was evaluated for antagonist activity against recombinant rat receptor P2X purinoceptor 2 (P2X4) at 30 uM, expressed in Xenopus oocytes
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 658.42, ALogP 0.29, HBA 16, HBD 8, PSA 305.15, QED 0.06
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccn1
InChIKey: JGMRVBHBMAPFGQ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.58, ALogP 2.55, HBA 6, HBD 3, PSA 126.49, QED 0.38
Compound (SMILES): O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F
InChIKey: GTBUYLWBDILEPY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 404.85, ALogP 4.71, HBA 5, HBD 0, PSA 51.02, QED 0.7
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCCCC1
InChIKey: PBUOZLNZOBWRDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 336.85, ALogP 3.77, HBA 5, HBD 0, PSA 51.02, QED 0.78
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: CAWZRIXWFRFUQB-IOSLPCCCSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity against recombinant human P2X purinoceptor 1 (P2X1 )
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 505.21, ALogP -1.52, HBA 13, HBD 7, PSA 269.9, QED 0.2
Compound (SMILES): O=C(N1CCOCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F
InChIKey: AZPOPHJZULEYCZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.82, ALogP 3.55, HBA 6, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIKey: SUYVUBYJARFZHO-RRKCRQDMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 K65R mutant expressed in Escherichia coli assessed as incorporation of drug to DNA by gel electrophoresis
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 491.18, ALogP -0.6, HBA 13, HBD 6, PSA 258.9, QED 0.25
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: SFZKIYLOJIJGLV-UJFIBADZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 708.88, ALogP 2.58, HBA 8, HBD 6, PSA 183.83, QED 0.07
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
InChIKey: SOPMJELGLOZMNK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 566.7, ALogP 2.46, HBA 7, HBD 3, PSA 126.07, QED 0.22
Compound (SMILES): CCOC(CNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)OCC
InChIKey: FYNLJGLHDFSIRG-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 493.6, ALogP 2.31, HBA 7, HBD 3, PSA 132.06, QED 0.24
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccncc1
InChIKey: OVROCRRDOHIOQB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 468.55, ALogP 2.5, HBA 6, HBD 3, PSA 126.49, QED 0.41
Compound (SMILES): CCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: ZLIAJZQKKBOFJR-WOUKDFQISA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelets assessed as inhibition of ADP-induced platelet aggregation by turbidimetric method
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 648.25, ALogP 1.12, HBA 14, HBD 7, PSA 269.9, QED 0.08
Compound (SMILES): CCSc1nc(-c2ccc(OC)cc2)nn1C(=O)N1CCOCC1
InChIKey: NYMPNIWEHHDXQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.43, ALogP 2.37, HBA 7, HBD 0, PSA 69.48, QED 0.79
Compound (SMILES): COc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: MKRGNKRNZLHINT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of LOX (unknown origin) at 1 uM
Measurement: IC50 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 267.29, ALogP 2.34, HBA 3, HBD 2, PSA 81, QED 0.76
Compound (SMILES): CCCCCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: MSDFWMVEFNRURX-SDBHATRESA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 3 (P2X3) at 10 uM, expressed in Xenopus oocytes
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 463.45, ALogP 0.81, HBA 11, HBD 5, PSA 186.07, QED 0.14
Compound (SMILES): CCn1nnc(C2=CCCNC2)n1
InChIKey: KWCDFRUNFDIIQT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: M2 agonist activity estimated by depression of isolated guinea pig left atrium
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 179.23, ALogP 0.07, HBA 5, HBD 1, PSA 55.63, QED 0.7
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (Val191 to Leu591 residues) expressed in mouse NSO cells using ATP as substrate by capillary electrophoresis method
Measurement: Ki = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: XNOBOKJVOTYSJV-KQYNXXCUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity against phospholipase C coupled rat P2Y purinoceptor 12 (P2Y12)
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 553.28, ALogP -0.91, HBA 15, HBD 7, PSA 279.13, QED 0.11
Compound (SMILES): CC(C)CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: SHLDBIUPMYLRAK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 590.72, ALogP 4.36, HBA 5, HBD 3, PSA 117.26, QED 0.19
Compound (SMILES): CC(C)CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1ccccc1
InChIKey: OSJGWTONJNKRHY-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 619.76, ALogP 4.5, HBA 5, HBD 4, PSA 124.6, QED 0.15
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
InChIKey: YFQOCPUAXDVMOS-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 564.73, ALogP 2.65, HBA 6, HBD 3, PSA 116.84, QED 0.23
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: BXUSCFDRWLTJIE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 528.65, ALogP 3.52, HBA 5, HBD 3, PSA 117.26, QED 0.29
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)CCc1ccccc1
InChIKey: PVHHFHJLFFEQLY-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 403.52, ALogP 1.75, HBA 4, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UFZTZBNSLXELAL-IOSLPCCCSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity against recombinant human P2X purinoceptor 1 (P2X1 )
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 505.21, ALogP -1.52, HBA 13, HBD 7, PSA 269.9, QED 0.2
Compound (SMILES): Cc1nc(/N=N/c2ccc(C(=O)O)c(Cl)c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: KMRWDYZPXRUNAQ-VHEBQXMUSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: The compound was evaluated for antagonist activity against P2X purinoceptor 1 (P2X1) receptor from rat vas deferens
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 429.71, ALogP 3.28, HBA 8, HBD 4, PSA 178.97, QED 0.29
Compound (SMILES): COc1cccc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12
InChIKey: GZGLPBNOIFLLRE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta by tome resolved fluorescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 366.4, ALogP 3.01, HBA 7, HBD 1, PSA 84.42, QED 0.71
Compound (SMILES): COc1ccc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1
InChIKey: WAPBQFRODQBNJI-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Induction of NF-kappaB p65 nuclear translocation in HUVEC cells by immunostaining
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 366.4, ALogP 3.01, HBA 7, HBD 1, PSA 84.42, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]1O
InChIKey: HCIKUKNAJRJFOW-KQYNXXCUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity against phospholipase C coupled rat P2Y purinoceptor 12 (P2Y12)
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 443.27, ALogP -0.81, HBA 12, HBD 6, PSA 212.37, QED 0.24
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: PBDJUADDYHDIFK-UHFFFAOYSA-L
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 637.44, ALogP 3.52, HBA 12, HBD 5, PSA 231.63, QED 0.13
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)[O-])n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: KIRKGWILHWJIMS-UHFFFAOYSA-K
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: The compound was evaluated for antagonist activity against P2X purinoceptor 1 (P2X1) from rat vas deferens
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCO
InChIKey: LBWUIVAFNQOLOB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.49, ALogP 0.9, HBA 6, HBD 4, PSA 133.83, QED 0.37
Compound (SMILES): OC1(c2ccc3ccccc3c2)c2ccccc2C2=NCCN21
InChIKey: RKCUTIXVCFBEGE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]- RTI -55 binding at the Dopamine transporter sites on HEK-hDAT cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 300.36, ALogP 3.11, HBA 3, HBD 1, PSA 35.83, QED 0.75
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-HNNXBMFYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1c(F)cccc1-3
InChIKey: RTLRJRHSVSOAFD-HMAPJEAMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 383.47, ALogP 6.99, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: BWKQXOPKLULOSF-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 709.84, ALogP 5.8, HBA 8, HBD 4, PSA 152.29, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C
InChIKey: GTMPOMUKVBZKDU-HPKZVXGTSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 2554.54
Compound (SMILES): CC(/C=C/c1ccoc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
InChIKey: DYOYTHHXUKCMEU-OZOLYBCPSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5BJR8
Assay: Binding affinity for Retinoic acid receptor RXR-gamma was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 414.52, ALogP 6.98, HBA 3, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1c(F)cccc1-3
InChIKey: AEIHSRWGAGVPGH-XKZIYDEJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCCCN21
InChIKey: HIQMOURJGWXAGS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for inhibition of [3H]WIN-35428 binding at the dopamine transporter in brain from guinea pig striatal membrane
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 312.8, ALogP 3.39, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): OC1(c2ccc3ccccc3c2)c2ccc3ccccc3c2C2=NCCN21
InChIKey: AYESQVUVFADUMC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]- RTI -55 binding at the Serotonin transporter sites on HEK-hSERT cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.42, ALogP 4.26, HBA 3, HBD 1, PSA 35.83, QED 0.56
Compound (SMILES): Clc1ccc(C2c3ccccc3C3=NCCN32)cc1
InChIKey: ZRGPKZSODCXXDH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]- RTI-55 from Serotonin transporter expressed in HEK cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 268.75, ALogP 3.51, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccc3ccccc3c2C2=NCCCN21
InChIKey: ADCPRYKGPAHETD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]- RTI -55 binding at the Dopamine transporter sites on HEK-hDAT cells
Measurement: Ki = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 348.83, ALogP 4.15, HBA 3, HBD 1, PSA 35.83, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccc3ccccc3c2C2=NCCN21
InChIKey: GYTGCOARTYXPAX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]- RTI -55 binding at the Dopamine transporter sites on HEK-hDAT cells
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 334.81, ALogP 3.76, HBA 3, HBD 1, PSA 35.83, QED 0.74
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCCN21
InChIKey: ZGLAJTSGABGHND-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for inhibition of [3H]WIN-35428 binding at the dopamine transporter in brain from guinea pig striatal membrane
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 298.77, ALogP 3, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2cccc(F)c2C2=NCCN21
InChIKey: AAADQEFQWNJHOZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]- RTI-55 from Serotonin transporter expressed in HEK cells
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 302.74, ALogP 2.75, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: QRLGFIZARXASGQ-RLODRQSLSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Tested for the competitive binding versus [125I]- ET-1 determined in bovine cerebrum membrane for Endothelin B receptor
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 2490.02
Compound (SMILES): CCCCCCSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: YYCOPUATVSTVRR-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 12.35 nM (pChEMBL 7.909999847412109)
Descriptors: MW 408.57, ALogP 6.03, HBA 5, HBD 0, PSA 51.02, QED 0.34
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: XOOLYFKEZMFYKD-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 468.55, ALogP 2.5, HBA 6, HBD 3, PSA 126.49, QED 0.41
Compound (SMILES): CSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: AAXQEELWFXEVAH-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 338.44, ALogP 4.08, HBA 5, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C
InChIKey: FBOHEFQKBNWFPO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.33, ALogP 3.1, HBA 6, HBD 0, PSA 60.25, QED 0.8
Compound (SMILES): OC1(c2ccccc2)c2ccccc2C2=NCCN21
InChIKey: AYCFVKGYERYDRT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]- RTI-55 from Dopamine transporter expressed in HEK cells
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 250.3, ALogP 1.96, HBA 3, HBD 1, PSA 35.83, QED 0.84
Compound (SMILES): CSc1nc(-c2ccc(-c3ccccc3)cc2)nn1C(=O)N(C)C
InChIKey: YKUXAAJJGAYTRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 338.44, ALogP 3.86, HBA 5, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccccc1
InChIKey: CZZWUFZBGQIPTE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 497.59, ALogP 2.64, HBA 6, HBD 4, PSA 133.83, QED 0.31
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC1CCCO1
InChIKey: CZPUWGZBBOMJKE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 461.56, ALogP 2.09, HBA 6, HBD 3, PSA 122.83, QED 0.41
Compound (SMILES): Cc1ccc(-c2nc(SCC(F)(F)F)n(C(=O)N(C)C)n2)cc1
InChIKey: MYAOJPWDGLEXIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.36, ALogP 3.44, HBA 5, HBD 0, PSA 51.02, QED 0.8
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccco1
InChIKey: NLQSCVDOWLITDK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 457.53, ALogP 2.7, HBA 6, HBD 3, PSA 126.74, QED 0.42
Compound (SMILES): C#CCn1ncc(C2CCCNC2)n1
InChIKey: FRGSXTHALSHQFX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 190.25, ALogP 0.38, HBA 4, HBD 1, PSA 42.74, QED 0.69
Compound (SMILES): CCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C
InChIKey: HELKFUZDNOHCMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 310.81, ALogP 3.24, HBA 5, HBD 0, PSA 51.02, QED 0.82
Compound (SMILES): CCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C
InChIKey: PSJHEFSSEIFFSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 324.84, ALogP 3.63, HBA 5, HBD 0, PSA 51.02, QED 0.81
Compound (SMILES): CCn1ncc(C2=CCCN(C)C2)n1
InChIKey: IGYBMFIPDQRKSL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: M2 agonist activity estimated by depression of isolated guinea pig left atrium
Measurement: EC50 > 51000 nM (pChEMBL 4.291999816894531)
Descriptors: MW 192.27, ALogP 1.02, HBA 4, HBD 0, PSA 33.95, QED 0.7
Compound (SMILES): CSc1nc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)N(C)C
InChIKey: PUBHZTNJRAPIMN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.34, ALogP 3.22, HBA 5, HBD 0, PSA 51.02, QED 0.79
Compound (SMILES): CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1
InChIKey: GUZKBNUSIOHJIR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 312.32, ALogP 2.8, HBA 6, HBD 0, PSA 66.49, QED 0.7
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: YVQGWXFRALVDJS-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 530.63, ALogP 3.34, HBA 6, HBD 3, PSA 126.49, QED 0.29
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1cc(OC)cc(OC)c1
InChIKey: ZPKXXXUPXHNDFV-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 527.62, ALogP 3.13, HBA 7, HBD 3, PSA 132.06, QED 0.32
Compound (SMILES): CNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: FUUFQEWEOLXXBO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 453.54, ALogP 2.37, HBA 5, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC1(C)CC(O)CC(C)(C)C1
InChIKey: RVUJRRBCTAYDMG-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 531.69, ALogP 3.48, HBA 6, HBD 4, PSA 133.83, QED 0.31
Compound (SMILES): CSc1nc(-c2ccc3ccccc3c2)nn1C(=O)N(C)C
InChIKey: FCWFKSMUNCZMFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.4, ALogP 3.35, HBA 5, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: BMJOPMWNNPSOFV-IHGGYBGLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 646.81, ALogP 1.75, HBA 8, HBD 6, PSA 183.83, QED 0.08
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: DOSWSCJFUAOMGE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 583.65, ALogP 0.39, HBA 11, HBD 3, PSA 175.42, QED 0.26
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(Oc2ccccc2)cc1
InChIKey: JFFBDCJEPWDUJE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 589.69, ALogP 4.43, HBA 7, HBD 4, PSA 143.06, QED 0.19
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2ccccc2)c1
InChIKey: WKNXHKNTWIOTFP-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 589.69, ALogP 4.43, HBA 7, HBD 4, PSA 143.06, QED 0.19
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(C(F)(F)F)c1
InChIKey: FOBRVMHYTDWMJG-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 565.59, ALogP 3.66, HBA 6, HBD 4, PSA 133.83, QED 0.27
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WYYJIPJWAOEKRW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 587.54, ALogP 3.34, HBA 6, HBD 4, PSA 133.83, QED 0.12
Compound (SMILES): COc1nn(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(=O)o1
InChIKey: QPUXQWSDBKIGCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.41, ALogP 3.38, HBA 6, HBD 1, PSA 86.36, QED 0.76
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1nccc2ccccc12
InChIKey: SFOHMHDPSOPFJL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 518.61, ALogP 3.66, HBA 6, HBD 3, PSA 126.49, QED 0.31
Compound (SMILES): CCSc1nc(-c2ccc(OC)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: UXHHCYYVWMSZBI-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 5.29 nM (pChEMBL 8.279999732971191)
Descriptors: MW 368.46, ALogP 4.17, HBA 6, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccc2ccccc2n1
InChIKey: LWZDBQBMLCPSSM-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 518.61, ALogP 3.66, HBA 6, HBD 3, PSA 126.49, QED 0.31
Compound (SMILES): CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: RKKAABIABTWSCU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.4, ALogP 4.67, HBA 6, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(OCc2ccccc2)cc1
InChIKey: BOVPSXHLLSLLHY-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 665.79, ALogP 5.05, HBA 7, HBD 4, PSA 143.06, QED 0.12