lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cn1c(=O)c(-c2ccc(O)cc2O)nc2cc(F)ccc21
InChIKey: UBMSXEKVEIRZCI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 330.27, ALogP 1.7, HBA 6, HBD 3, PSA 112.65, QED 0.67
Compound (SMILES): O=C(O)Cn1c(=O)c(-c2ccc(O)cc2O)nc2cc(Cl)ccc21
InChIKey: ZCSRKPJQPOJUQO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 346.73, ALogP 2.21, HBA 6, HBD 3, PSA 112.65, QED 0.67
Compound (SMILES): O=C(O)Cn1c(=O)c(-c2ccc(O)cc2O)nc2cc(Br)ccc21
InChIKey: IAWGDYIGBPSIEJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 391.18, ALogP 2.32, HBA 6, HBD 3, PSA 112.65, QED 0.63
Compound (SMILES): O=C(O)Cn1c(=O)c(-c2ccc(O)cc2O)nc2ccc(F)cc21
InChIKey: MIVGREAUZWTPTI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 330.27, ALogP 1.7, HBA 6, HBD 3, PSA 112.65, QED 0.67
Compound (SMILES): O=C(O)Cn1c(=O)c(-c2ccc(O)cc2O)nc2ccc(Cl)cc21
InChIKey: HWEXVQSJWPBZCY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 346.73, ALogP 2.21, HBA 6, HBD 3, PSA 112.65, QED 0.67
Compound (SMILES): O=C(O)Cn1c(=O)c(-c2ccc(O)cc2O)nc2ccc(Br)cc21
InChIKey: UTBVFYDESSEKKM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 391.18, ALogP 2.32, HBA 6, HBD 3, PSA 112.65, QED 0.63
Compound (SMILES): O=C(O)Cn1c(=O)c(-c2ccc(O)cc2O)nc2ccc(Cc3ccc(F)cc3)cc21
InChIKey: MHXMDXUSZUPHGS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 420.4, ALogP 3.29, HBA 6, HBD 3, PSA 112.65, QED 0.46
Compound (SMILES): O=C(O)Cn1c(=O)c(-c2c[nH]c3ccccc23)nc2ccccc21
InChIKey: PAZQKPZTAUCDMX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 319.32, ALogP 2.63, HBA 4, HBD 2, PSA 87.98, QED 0.61
Compound (SMILES): O=C(O)Cn1c(=O)c(-c2c[nH]c3ccccc23)nc2ccc(Br)cc21
InChIKey: HODUZVZZQRGUCM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 398.22, ALogP 3.39, HBA 4, HBD 2, PSA 87.98, QED 0.55
Compound (SMILES): O=C(O)Cn1c(=O)c(-c2cc3ccccc3s2)nc2ccc(Cl)cc21
InChIKey: WXNUQJFVWCCPGX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.82, ALogP 4.02, HBA 5, HBD 1, PSA 72.19, QED 0.59
Compound (SMILES): O=C(O)Cn1c(=O)c(Oc2ccccc2)nc2ccccc21
InChIKey: JMIDOLQXWWUIPV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 296.28, ALogP 2.27, HBA 5, HBD 1, PSA 81.42, QED 0.8
Compound (SMILES): O=C(O)Cn1c(=O)c(Sc2ccccc2)nc2ccccc21
InChIKey: GUGHSHVCCOMMPW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 312.35, ALogP 2.63, HBA 5, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): O=C(O)Cn1c(=O)c(Sc2ccc(Br)cc2)nc2ccccc21
InChIKey: UWFFRCVRCCCKQV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 391.25, ALogP 3.39, HBA 5, HBD 1, PSA 72.19, QED 0.74
Compound (SMILES): O=C(O)Cn1c(=O)c(Sc2ccc(Br)cc2)nc2ccc(F)cc21
InChIKey: KUDXOSVTNIIUIJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 409.24, ALogP 3.53, HBA 5, HBD 1, PSA 72.19, QED 0.71
Compound (SMILES): O=C(O)Cn1c(=O)c(Sc2ccc(Br)cc2)nc2ccc(Cl)cc21
InChIKey: OZSDTNZORDSUDU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 425.69, ALogP 4.05, HBA 5, HBD 1, PSA 72.19, QED 0.68
Compound (SMILES): O=C(O)Cn1c(=O)c(Sc2ccc(Br)cc2)nc2ccc(Br)cc21
InChIKey: LAYOCOXABWIVFN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 470.14, ALogP 4.16, HBA 5, HBD 1, PSA 72.19, QED 0.62
Compound (SMILES): O=C(O)Cn1c(=O)c(Sc2ccc(Br)cc2)nc2cc(Br)ccc21
InChIKey: YOKYQRGFYYSEFB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 470.14, ALogP 4.16, HBA 5, HBD 1, PSA 72.19, QED 0.62
Compound (SMILES): O=C(O)Cn1c(=O)c(Sc2ccc(Cl)cc2)nc2ccccc21
InChIKey: FSFJNTJMYORDPM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 346.8, ALogP 3.29, HBA 5, HBD 1, PSA 72.19, QED 0.78
Compound (SMILES): O=C(O)Cn1c(=O)c(Sc2ccc(Cl)cc2)nc2ccc(F)cc21
InChIKey: LEOPRTVWHGCIDH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 364.79, ALogP 3.42, HBA 5, HBD 1, PSA 72.19, QED 0.77
Compound (SMILES): O=C(O)Cn1c(=O)c(Sc2ccc(Cl)cc2)nc2ccc(Cl)cc21
InChIKey: JYUVSXDYPMBSHH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.24, ALogP 3.94, HBA 5, HBD 1, PSA 72.19, QED 0.74
Compound (SMILES): O=C(O)Cn1c(=O)c(Sc2ccc(Cl)cc2)nc2ccc(Br)cc21
InChIKey: MDOZNKCKXSGHCN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.69, ALogP 4.05, HBA 5, HBD 1, PSA 72.19, QED 0.68
Compound (SMILES): O=C(O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
InChIKey: FAQUWIPJKLCRKE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 1112 nM (pChEMBL 5.949999809265137)
Descriptors: MW 294.31, ALogP 2.07, HBA 4, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): O=C(O)Cn1c(=O)c(/C=C/c2ccc(O)cc2)nc2ccccc21
InChIKey: QMFLCQBSTXRDCH-JXMROGBWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 322.32, ALogP 2.36, HBA 5, HBD 2, PSA 92.42, QED 0.77
Compound (SMILES): O=C(O)Cn1c(=O)c(/C=C/c2ccc(O)cc2)nc2ccc(F)cc21
InChIKey: ZUNJDRGKUNXFLT-XVNBXDOJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.31, ALogP 2.5, HBA 5, HBD 2, PSA 92.42, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3n(CC(=O)O)c2=O)cc1
InChIKey: ANNZPRKICFQYGB-DHZHZOJOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 4181 nM (pChEMBL 5.380000114440918)
Descriptors: MW 336.35, ALogP 2.66, HBA 5, HBD 1, PSA 81.42, QED 0.77
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3n(CC(=O)O)c2=O)ccc1O
InChIKey: BFOSJHHYUOYEGL-SOFGYWHQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 352.35, ALogP 2.37, HBA 6, HBD 2, PSA 101.65, QED 0.73
Compound (SMILES): O=C(O)Cn1c(=O)c(CCc2ccc(O)cc2)nc2ccccc21
InChIKey: QNUMHUQOESGHBD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.34, ALogP 1.97, HBA 5, HBD 2, PSA 92.42, QED 0.75
Compound (SMILES): O=C(O)Cn1c(=O)c(CCc2ccc(O)cc2)nc2ccc(F)cc21
InChIKey: AOQAGJAWFJZABS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 342.33, ALogP 2.11, HBA 5, HBD 2, PSA 92.42, QED 0.74
Compound (SMILES): O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1CCCN1Cc2ccccc2C1
InChIKey: AAIMRBAZLJIYQI-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 361.45, ALogP 2.78, HBA 3, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): CN(CCCn1c(=O)oc2ccc(Br)cc21)Cc1ccccc1
InChIKey: IMAOBSDLOYTTQI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 375.27, ALogP 3.88, HBA 4, HBD 0, PSA 38.38, QED 0.66
Compound (SMILES): CN(CCCn1c(=O)oc2cc(Br)ccc21)Cc1ccccc1
InChIKey: KAULZNSNZJULGS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 375.27, ALogP 3.88, HBA 4, HBD 0, PSA 38.38, QED 0.66
Compound (SMILES): CN(CCCn1c(=O)oc2ccc(Cl)cc21)Cc1ccccc1
InChIKey: QUDSGBOJWZULGZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 330.81, ALogP 3.77, HBA 4, HBD 0, PSA 38.38, QED 0.69
Compound (SMILES): CN(CCCn1c(=O)sc2ccccc21)Cc1ccccc1
InChIKey: FDBBWZMJTYIRSH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 312.44, ALogP 3.59, HBA 4, HBD 0, PSA 25.24, QED 0.69
Compound (SMILES): CN(CCCn1c(=O)sc2ccc(Br)cc21)Cc1ccccc1
InChIKey: GPGSXWYEYBWZFV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 391.33, ALogP 4.35, HBA 4, HBD 0, PSA 25.24, QED 0.62
Compound (SMILES): CN(CCCn1c(=O)sc2cc(Br)ccc21)Cc1ccccc1
InChIKey: IJQVDKNBPNDNKZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 391.33, ALogP 4.35, HBA 4, HBD 0, PSA 25.24, QED 0.62
Compound (SMILES): CN(CCCn1c(=O)sc2ccc(Cl)cc21)Cc1ccccc1
InChIKey: FESTUWDQOWHVQQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 346.88, ALogP 4.24, HBA 4, HBD 0, PSA 25.24, QED 0.67
Compound (SMILES): CN(CCCN1C(=O)COc2ccc(Br)cc21)Cc1ccccc1
InChIKey: LWXDMSDPBIWMBC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 389.29, ALogP 3.7, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): CN(CCCN1C(=O)CSc2ccc(Br)cc21)Cc1ccccc1
InChIKey: GBDBLDONXNRWRZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 405.36, ALogP 4.41, HBA 3, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): CN(CCCn1c(=O)n(C)c2ccccc21)Cc1ccccc1
InChIKey: NFKKHMDFAWVXLP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 309.41, ALogP 2.86, HBA 4, HBD 0, PSA 30.17, QED 0.7
Compound (SMILES): Cc1nc2ccccc2n1CCCN(C)Cc1ccccc1
InChIKey: VAAIYMZIZVKRGQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 293.41, ALogP 3.87, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): O=c1oc2ccccc2n1CCCN1Cc2ccccc2C1
InChIKey: QFKLXDXOJBQTLG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 294.35, ALogP 3, HBA 4, HBD 0, PSA 38.38, QED 0.74
Compound (SMILES): O=c1oc2cc(Br)ccc2n1CCCN1Cc2ccccc2C1
InChIKey: IDCBZHVQOHYLGK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 373.25, ALogP 3.76, HBA 4, HBD 0, PSA 38.38, QED 0.7
Compound (SMILES): O=c1sc2ccccc2n1CCCN1Cc2ccccc2C1
InChIKey: KBZRKLKLESNGEE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 310.42, ALogP 3.47, HBA 4, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): O=c1sc2cc(Br)ccc2n1CCCN1Cc2ccccc2C1
InChIKey: PFQBISIDCCLLJJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 389.32, ALogP 4.23, HBA 4, HBD 0, PSA 25.24, QED 0.67
Compound (SMILES): O=C1COc2ccc(Br)cc2N1CCCN1Cc2ccccc2C1
InChIKey: FVQBFECXCKFNFT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 387.28, ALogP 3.58, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cn1c(=O)n(CCCN2Cc3ccccc3C2)c2ccccc21
InChIKey: MVAHYEUFIIXWRQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 307.4, ALogP 2.75, HBA 4, HBD 0, PSA 30.17, QED 0.74
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1ccccc1
InChIKey: UICKKEXHGQXSQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 362.43, ALogP 2.94, HBA 6, HBD 1, PSA 69.04, QED 0.76
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1cccc(Cl)c1
InChIKey: JTKGCBSVSMENSY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 396.88, ALogP 3.6, HBA 6, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1ccc(Cl)cc1
InChIKey: BGZRPCJRWKJCDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 396.88, ALogP 3.6, HBA 6, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): CCC(N=C=S)c1ccccc1
InChIKey: KLNMIWGOGGBFNV-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 177.27, ALogP 3.24, HBA 2, HBD 0, PSA 12.36, QED 0.51
Compound (SMILES): CCC(N=C=S)c1ccc(O)cc1
InChIKey: ZGZCOMUTZVCDBM-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 193.27, ALogP 2.95, HBA 3, HBD 1, PSA 32.59, QED 0.59
Compound (SMILES): CCC(N=C=S)c1ccc(OC)cc1
InChIKey: YBUHLVCZIXWAFF-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 207.3, ALogP 3.25, HBA 3, HBD 0, PSA 21.59, QED 0.56
Compound (SMILES): S=C=NC(c1ccccc1)c1ccccc1
InChIKey: WDOSFTZMBFYTED-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.32, ALogP 3.88, HBA 2, HBD 0, PSA 12.36, QED 0.57
Compound (SMILES): COc1ccccc1OCCN=C=S
InChIKey: OXAYYHOCBFQTIK-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 209.27, ALogP 2.18, HBA 4, HBD 0, PSA 30.82, QED 0.42
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIKey: GNBPHMGSGGPNOT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by [33P]radiolabeled method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 423.78, ALogP 5.17, HBA 5, HBD 3, PSA 102.16, QED 0.54
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)Nc3nc4ccccc4s3)cc2)n1
InChIKey: XFZQJIPBYQQJHZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by [33P]radiolabeled method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 378.42, ALogP 4.1, HBA 7, HBD 3, PSA 115.05, QED 0.49
Compound (SMILES): CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3nc4ccccc4s3)cc2)n1
InChIKey: YTJVYJMRKYPYTQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by [33P]radiolabeled method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 420.45, ALogP 3.88, HBA 7, HBD 3, PSA 118.13, QED 0.45
Compound (SMILES): N#Cc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: PJFKPESOTPFTLQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by [33P]radiolabeled method
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 432.79, ALogP 6.06, HBA 4, HBD 2, PSA 87.04, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3ccccc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ZICHREYMVHGCBB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by [33P]radiolabeled method
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 457.84, ALogP 7.34, HBA 3, HBD 2, PSA 63.25, QED 0.34
Compound (SMILES): COc1cc(Nc2ncc(F)c(Nc3ccc4nc(C)cc(N)c4c3)n2)cc(OC)c1OC
InChIKey: FNLPTFNDASEHHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 2958 nM (pChEMBL 5.53000020980835)
Descriptors: MW 450.47, ALogP 4.57, HBA 9, HBD 3, PSA 116.44, QED 0.37
Compound (SMILES): COc1cc(Nc2ncc(F)c(Nc3cccc(C(N)=O)c3)n2)cc(OC)c1OC
InChIKey: CWHBNGQYNAEPTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 413.41, ALogP 3.23, HBA 8, HBD 3, PSA 120.62, QED 0.51
Compound (SMILES): COc1cc(Nc2ncc(F)c(Nc3cc(Cl)ccc3C(N)=O)n2)cc(OC)c1OC
InChIKey: BEOUFDUDVWXYGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 447.85, ALogP 3.88, HBA 8, HBD 3, PSA 120.62, QED 0.48
Compound (SMILES): Cc1cc(N)c2cc(Nc3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3F)ccc2n1
InChIKey: WRDXWBLAQJSCRD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.55, ALogP 4.29, HBA 8, HBD 3, PSA 95.23, QED 0.41
Compound (SMILES): CC(=O)N[C@H]1[C@H](OCC(O)C(O)C(O)C(O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3OS(=O)(=O)[O-])[C@H]2NC(C)=O)[C@H](O)[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FFXYSEJEDPCGNJ-QRNBCDBFSA-I
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 (unknown origin) assessed as change in luminance intensity at at 25 degC by SPR imaging sensor method
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1619.57
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc4cccc(NC(=O)CCCCC5CCSS5)c4)O[C@H](CO)[C@@H]3OS(=O)(=O)[O-])O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.[Na+].[Na+].[Na+]
InChIKey: KETRJYNQZQBYGA-YZCSXDLMSA-K
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 (unknown origin) assessed as change in luminance intensity at at 25 degC by SPR imaging sensor method
Measurement: Kd = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1459.45
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc4cccc(NC(=O)CCCCC5CCSS5)c4)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.[Na+].[Na+].[Na+]
InChIKey: ATOXRYGFURUTQJ-CSHUMPQWSA-K
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 (unknown origin) assessed as change in luminance intensity at at 25 degC by SPR imaging sensor method
Measurement: Kd = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1459.45
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc4cccc(NC(=O)CCCCC5CCSS5)c4)O[C@H](COS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: FNXXLAGTPNBIFB-ANKYXIDBSA-J
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 (unknown origin) assessed as change in luminance intensity at at 25 degC by SPR imaging sensor method
Measurement: Kd = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1539.51
Compound (SMILES): CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(C(=O)N4CCC(N5CCCCC5)CC4)cc3Cl)ncc21
InChIKey: HVBMWPMWGDVORK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 560.1, ALogP 5.32, HBA 7, HBD 1, PSA 84.91, QED 0.46
Compound (SMILES): CN1Cc2ccccc2N(C)c2nc(Nc3ccc(C(=O)N4CCC(N5CCCCC5)CC4)cc3Cl)ncc21
InChIKey: KUDTUXOXCZKNBI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 546.12, ALogP 5.68, HBA 7, HBD 1, PSA 67.84, QED 0.45
Compound (SMILES): CN1C(=O)c2ccccc2N(C)c2nc(Cl)ncc21
InChIKey: LYOSDZFHLPULJC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 274.71, ALogP 2.49, HBA 4, HBD 0, PSA 49.33, QED 0.69
Compound (SMILES): CN1Cc2ccccc2N(C)c2nc(Cl)ncc21
InChIKey: GTTQBEOCGGQQFV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 260.73, ALogP 2.85, HBA 4, HBD 0, PSA 32.26, QED 0.68
Compound (SMILES): Nc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1Cl
InChIKey: PBRYPNLRVJCUEN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 321.85, ALogP 3.01, HBA 3, HBD 1, PSA 49.57, QED 0.85
Compound (SMILES): O=C(c1ccc(Nc2ncccn2)c(Cl)c1)N1CCC(N2CCCCC2)CC1
InChIKey: OBSQXLZSLJJNNZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.93, ALogP 3.96, HBA 5, HBD 1, PSA 61.36, QED 0.84
Compound (SMILES): O=C(c1ccc(Nc2cncnc2)c(Cl)c1)N1CCC(N2CCCCC2)CC1
InChIKey: MQDPLTJYBJDCHY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.93, ALogP 3.96, HBA 5, HBD 1, PSA 61.36, QED 0.84
Compound (SMILES): O=C(c1ccc(Nc2ccccn2)c(Cl)c1)N1CCC(N2CCCCC2)CC1
InChIKey: WSWVXJNMXOYWDH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.94, ALogP 4.57, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): O=C(c1ccc(Nc2cccnc2)c(Cl)c1)N1CCC(N2CCCCC2)CC1
InChIKey: VUOAWIYFWZRZHR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.94, ALogP 4.57, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): O=C(c1ccc(Nc2ccccc2)c(Cl)c1)N1CCC(N2CCCCC2)CC1
InChIKey: DZDUMFAVBYFOAS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.95, ALogP 5.17, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): COc1ccccc1Nc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1Cl
InChIKey: PUBCQOVARYCJGL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.98, ALogP 5.18, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): O=C(c1ccc(Nc2ccccc2[N+](=O)[O-])c(Cl)c1)N1CCC(N2CCCCC2)CC1
InChIKey: MXFGUUJJBZELNX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.95, ALogP 5.08, HBA 5, HBD 1, PSA 78.72, QED 0.52
Compound (SMILES): COc1cccc(Nc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)cc2Cl)c1
InChIKey: NAKDMWXWZDFOQV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.98, ALogP 5.18, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): O=C(c1ccc(Nc2ccc([N+](=O)[O-])cc2)c(Cl)c1)N1CCC(N2CCCCC2)CC1
InChIKey: APWYLDLKFLIDGA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.95, ALogP 5.08, HBA 5, HBD 1, PSA 78.72, QED 0.52
Compound (SMILES): Cc1ccc(Nc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)cc2Cl)cc1
InChIKey: GDPTWGDVNPVHNF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.98, ALogP 5.48, HBA 3, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(Nc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)cc2Cl)cc1
InChIKey: ZTRIMROJYJXFHL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455, ALogP 5.13, HBA 4, HBD 2, PSA 64.68, QED 0.66
Compound (SMILES): O=C(c1ccc(NCc2ccccc2)c(Cl)c1)N1CCC(N2CCCCC2)CC1
InChIKey: MSJPBXGABVKRFI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.98, ALogP 5.04, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): COc1cccc(CNc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)cc2Cl)c1
InChIKey: LOYDRZAKHYBYKB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442, ALogP 5.05, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): O=C(c1ccc(NCc2ccc([N+](=O)[O-])cc2)c(Cl)c1)N1CCC(N2CCCCC2)CC1
InChIKey: AYCCDTFCQQIVRQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.97, ALogP 4.95, HBA 5, HBD 1, PSA 78.72, QED 0.49
Compound (SMILES): Cc1ccc(CNc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)cc2Cl)cc1
InChIKey: JITSSZPBEPVENY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426, ALogP 5.35, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): CCCNc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1Cl
InChIKey: UCERFRZAOMYGOE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.93, ALogP 4.25, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): O=C(c1ccc(NC2CCCCC2)c(Cl)c1)N1CCC(N2CCCCC2)CC1
InChIKey: UOOMCNDRKNWBRE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404, ALogP 5.18, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): Cn1cccc1CNc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1Cl
InChIKey: BQNPEXRPYHWVPQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.98, ALogP 4.38, HBA 4, HBD 1, PSA 40.51, QED 0.79
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1Cl)c1ccc[nH]1
InChIKey: RIPUMCSSFQGIRQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (1326 to 252 aa) (unknown origin) stably expressed in HEK293 cell lysate using [gamma-32P] after 15 mins by Cerenkov counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.94, ALogP 4.01, HBA 3, HBD 2, PSA 68.44, QED 0.79
Compound (SMILES): CN(CCO)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1
InChIKey: XJKWUSYIOHJDIM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR intracellular domain (unknown origin) purified from a baculovirus expression system using Biotin-(amino hexonoic acid)-EEEEYFELVAKKK-CONH2 as substrate after 10 mins by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 425.5, ALogP 3.59, HBA 8, HBD 2, PSA 91.99, QED 0.41
Compound (SMILES): [O-][S+]1CCN(Cc2ccc(-c3cc4c(Nc5ccc(OCc6cccc(F)c6)cc5)ncnc4cn3)o2)CC1
InChIKey: XVYFFLKPJMPMPH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR intracellular domain (unknown origin) purified from a baculovirus expression system using Biotin-(amino hexonoic acid)-EEEEYFELVAKKK-CONH2 as substrate after 10 mins by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 543.62, ALogP 5.31, HBA 8, HBD 1, PSA 99.37, QED 0.26
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1
InChIKey: LOOADDNERSICKU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR intracellular domain (unknown origin) purified from a baculovirus expression system using Biotin-(amino hexonoic acid)-EEEEYFELVAKKK-CONH2 as substrate after 10 mins by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 529.62, ALogP 4.74, HBA 9, HBD 2, PSA 119.24, QED 0.23
Compound (SMILES): CCc1cnc(-n2nc(OC(C)C)c(Oc3c(F)cccc3F)c2C)nc1
InChIKey: SONXINISKZIKPN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His-tagged human DHODH assessed as reduction of DCIP by spectrophotometry
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 374.39, ALogP 4.39, HBA 6, HBD 0, PSA 62.06, QED 0.64
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+]
InChIKey: PAWFAQGQDSOVGM-UQKRIMTDSA-M
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 385.4, ALogP 2.2, HBA 4, HBD 4, PSA 116.76, QED 0.46
Compound (SMILES): CC[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NCCC(C)C.[Li+]
InChIKey: XFJGSTMGCRQXIW-NTISSMGPSA-M
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 399.43, ALogP 2.59, HBA 4, HBD 4, PSA 116.76, QED 0.43
Compound (SMILES): CCC[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NCCC(C)C.[Li+]
InChIKey: DOTDGBKBOODJIK-LMOVPXPDSA-M
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 413.46, ALogP 2.98, HBA 4, HBD 4, PSA 116.76, QED 0.39
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+]
InChIKey: HXMVZIMQVDWCBU-FERBBOLQSA-M
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 427.48, ALogP 3.22, HBA 4, HBD 4, PSA 116.76, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-].[Li+].[Li+]
InChIKey: NKXXINOLULUYFR-USQKXAEFSA-L
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus TLN using 2-furanacryloyl-Gly-Leu-NH2 substrate by biochemical assay
Measurement: Ki = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 429.41, ALogP 1.65, HBA 5, HBD 5, PSA 154.06, QED 0.33