lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H](N)C(=O)N1CCC[C@@H]1B(O)O
InChIKey: FKCMADOPPWWGNZ-HTQZYQBOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Compound was tested in vitro for inhibition of Dipeptidylpeptidase II
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 214.07
Compound (SMILES): Nc1[nH]c(=O)[nH]c(=O)c1Br
InChIKey: FSLBEEVCUZFKRL-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibitory activity against human thymidine phosphorylase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 206, ALogP -0.59, HBA 3, HBD 3, PSA 91.74, QED 0.53
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2ccccc2)c1Br
InChIKey: VOXUDBQJZSFURY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.3, ALogP 3.83, HBA 7, HBD 1, PSA 98.5, QED 0.48
Compound (SMILES): Cc1ccccc1OC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: UPDYWJFNCPAYLH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.33, ALogP 4.14, HBA 7, HBD 1, PSA 98.5, QED 0.46
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](c2nc(-c3ccc4c(c3)OCO4)no2)C1
InChIKey: BWHSSMYFPRCRSE-DLBZAZTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]DA using rat nerve endings obtained from brain regions enriched in DAT.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 397.86, ALogP 4.32, HBA 6, HBD 0, PSA 60.62, QED 0.66
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](c2nc(-c3ccc4c(c3)OCO4)no2)C1
InChIKey: BWHSSMYFPRCRSE-SJORKVTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]DA using rat nerve endings obtained from brain regions enriched in DAT.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 397.86, ALogP 4.32, HBA 6, HBD 0, PSA 60.62, QED 0.66
Compound (SMILES): COc1ccccc1C1Oc2cccc(OC)c2-c2ccc(NS(C)(=O)=O)cc21
InChIKey: CSXWYBLZLIWXQQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 411.48, ALogP 4.22, HBA 5, HBD 1, PSA 73.86, QED 0.68
Compound (SMILES): COc1cccc2c1-c1ccc(NCc3ccccc3)cc1C(c1ccccc1)O2
InChIKey: MUDXDMDYMQNFQP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.49, ALogP 6.46, HBA 3, HBD 1, PSA 30.49, QED 0.42
Compound (SMILES): COc1ccc2c(c1)OCc1c-2ccc2c1C(C)=CC(C)(C)N2
InChIKey: AFIHLGIDZOZFPH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone in T47D human breast cancer cell
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 307.39, ALogP 4.86, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1ccccc1N2
InChIKey: HQKBGKQRPRGRRD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against monoamine oxidase B (MAO B) from rat brain using a radiometric procedure with [14C]phenylethylamine at 10 uM
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 288.33, ALogP 2.53, HBA 4, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): C=CCN(C)C/C=C/COc1ccc(-c2nsc3cc(Br)ccc23)cc1
InChIKey: INIICDJWFWGRPP-SNAWJCMRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 429.38, ALogP 5.78, HBA 4, HBD 0, PSA 25.36, QED 0.42
Compound (SMILES): Cc1cccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c1
InChIKey: PFFISQSGKLUPSY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.33, ALogP 4.14, HBA 7, HBD 1, PSA 98.5, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(C)c(C)c2c1
InChIKey: JYJOJIQXXXLXEL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against monoamine oxidase B (MAO B) from rat brain using a radiometric procedure with [14C]phenylethylamine at 1 uM
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 202.26, ALogP 2.74, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): COc1ccc(-c2noc([C@@H]3CN(C)CC[C@H]3c3ccc(Cl)cc3)n2)cc1
InChIKey: OYBPIQJZJRPTEB-RBUKOAKNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]DA using rat nerve endings obtained from brain regions enriched in DAT.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 383.88, ALogP 4.6, HBA 5, HBD 0, PSA 51.39, QED 0.66
Compound (SMILES): COc1ccc(-c2noc([C@H]3CN(C)CC[C@@H]3c3ccc(Cl)cc3)n2)cc1
InChIKey: OYBPIQJZJRPTEB-MOPGFXCFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]DA using rat nerve endings obtained from brain regions enriched in DAT.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 383.88, ALogP 4.6, HBA 5, HBD 0, PSA 51.39, QED 0.66
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2ccccc2)c1C
InChIKey: LBBSORFJNXBFQV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.43, ALogP 3.37, HBA 7, HBD 1, PSA 98.5, QED 0.54
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2ccccc2)c1Cl
InChIKey: SFXQRJNEFZCBGW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.85, ALogP 3.72, HBA 7, HBD 1, PSA 98.5, QED 0.52
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2-c2ccccc2)c1Br
InChIKey: XBCZCJQNBKILNP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 399.29, ALogP 4.27, HBA 5, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): Cc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1
InChIKey: TWDBQSVPOXBIAE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.49, ALogP 3.99, HBA 7, HBD 1, PSA 98.5, QED 0.51
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@@H](O)c4ccc5ccccc5c4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: VFCMWGVGMXLRFV-XRZJBRGTSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Inhibitory activity against Calcineurin (CaN phosphatase)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 962.23, ALogP 7.38, HBA 13, HBD 3, PSA 187.59, QED 0.12
Compound (SMILES): CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1cc(NC(C)=O)ccc1N2C
InChIKey: ROJVREKILBJXJJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against monoamine oxidase B (MAO B) from rat brain using a radiometric procedure with [14C]phenylethylamine at 1 uM
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 359.41, ALogP 2.52, HBA 5, HBD 2, PSA 95.58, QED 0.86
Compound (SMILES): C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
InChIKey: YOEWQQVKRJEPAE-UHFFFAOYSA-L
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.4, ALogP 0.27, HBA 4, HBD 0, PSA 52.6, QED 0.45
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(c1)CON=C2c1ccc(Br)cc1
InChIKey: TVHRUPHGYCIASC-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 457.41, ALogP 5.79, HBA 4, HBD 0, PSA 34.06, QED 0.32
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(-c2nsc3cc(Br)ccc23)cc1
InChIKey: ZHDHSBKTLRLUCQ-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 459.45, ALogP 6.78, HBA 4, HBD 0, PSA 25.36, QED 0.23
Compound (SMILES): CN(C(=O)Oc1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccc(C[N+]3([O-])CCCCC3)cc2)CC1
InChIKey: JGTBGQFHKVMJEV-HCGLCNNCSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 457.01, ALogP 6.5, HBA 3, HBD 0, PSA 52.6, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1ccccc1O2
InChIKey: UDGYRIOMUQXYGQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 289.31, ALogP 2.58, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2COc2ccc(CC(=O)O)cc21
InChIKey: JBIMVDZLSHOPLA-QGMBQPNBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 337.42, ALogP 3.59, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): CCOC(=O)c1ccc(C2Oc3cccc(OC)c3-c3ccc(NS(C)(=O)=O)cc32)cc1
InChIKey: QTRFZRZEXMHRFW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 453.52, ALogP 4.39, HBA 6, HBD 1, PSA 90.93, QED 0.56
Compound (SMILES): CC(C)c1noc([C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)n1
InChIKey: QCRFJHAVUVDQDC-CABCVRRESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]DA using rat nerve endings obtained from brain regions enriched in DAT.
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 319.84, ALogP 4.05, HBA 4, HBD 0, PSA 42.16, QED 0.86
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](c2nc(-c3ccccc3)no2)C1
InChIKey: BFZBAJONTVXMLR-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Evaluated for ability to inhibit high affinity uptake of [3H]5-HT using rat nerve endings obtained from brain regions enriched in serotonin transporter (5HTT)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 353.85, ALogP 4.59, HBA 4, HBD 0, PSA 42.16, QED 0.69
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@H](O)c4ccc5ccccc5c4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: VFCMWGVGMXLRFV-QWFKAABRSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Inhibitory activity against Calcineurin (CaN phosphatase)
Measurement: IC50 = 7.32 nM (pChEMBL 8.130000114440918)
Descriptors: MW 962.23, ALogP 7.38, HBA 13, HBD 3, PSA 187.59, QED 0.12
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@H](O)c4cc5ccccc5s4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: FFIBCBPBSHITJV-SCEJQGMOSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Inhibitory activity against Calcineurin (CaN phosphatase)
Measurement: IC50 = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 968.26, ALogP 7.45, HBA 14, HBD 3, PSA 187.59, QED 0.12
Compound (SMILES): Cc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1
InChIKey: LXXHNWBJGQIREA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 426.9, ALogP 4.33, HBA 7, HBD 1, PSA 98.5, QED 0.48
Compound (SMILES): Cc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: IURFUNZVDGTHOD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 471.35, ALogP 4.44, HBA 7, HBD 1, PSA 98.5, QED 0.44
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2ccc3c(c2)OCO3)c1C
InChIKey: LWPRPZFBYSLSLS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 = 48680 nM (pChEMBL 4.309999942779541)
Descriptors: MW 422.44, ALogP 3.1, HBA 9, HBD 1, PSA 116.96, QED 0.49
Compound (SMILES): CCCc1ccc2c(c1)S(=O)(=O)c1cc(NC(C)=O)ccc1C2=O
InChIKey: ZVKJCGNVWKXVSH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 343.4, ALogP 2.97, HBA 4, HBD 1, PSA 80.31, QED 0.79
Compound (SMILES): C[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: WDFZXMUIFGGBQF-WDSKDSINSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 186.02
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@H](O)c4ccc(F)c(F)c4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: CUWVOVSWQFVBOB-NQJFZAQCSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Inhibitory activity against Calcineurin (CaN phosphatase)
Measurement: IC50 = 8.65 nM (pChEMBL 8.0600004196167)
Descriptors: MW 948.15, ALogP 6.51, HBA 13, HBD 3, PSA 187.59, QED 0.13
Compound (SMILES): CC(C)n1cnc2c(N)ncnc21
InChIKey: BCMZIPWCRGOWEV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 177.21, ALogP 0.99, HBA 5, HBD 1, PSA 69.62, QED 0.7
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OCCCc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: KEWIXXSKRWQHII-PAFOBTJHSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Concentration required for inhibition of serine/threonine protein phosphatase calcineurin (CAN)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 910.2, ALogP 7.13, HBA 12, HBD 2, PSA 167.36, QED 0.1
Compound (SMILES): C=CCN(C)C/C=C/COc1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIKey: XBISDXXCZPAFHE-SNAWJCMRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 400.32, ALogP 4.73, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: BJOZETKUSDMMAN-OTWHNJEPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of fibroblast collagenase (MMP-1)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 419.52, ALogP 1.81, HBA 5, HBD 4, PSA 116.76, QED 0.44
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2ccc3c(c2)OCO3)c1Cl
InChIKey: JBQRAWXTTIKPRD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.86, ALogP 3.45, HBA 9, HBD 1, PSA 116.96, QED 0.47
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@H](O)c4cc(C)cc(C)c4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: CDCLKGQECWGTCM-KQDGMDOESA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Inhibitory activity against Calcineurin (CaN phosphatase)
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 940.22, ALogP 6.85, HBA 13, HBD 3, PSA 187.59, QED 0.13
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@H](O)c4cccc(C(F)(F)F)c4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: RDZXZGRTLDZUEK-BLVSPFNSSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Inhibitory activity against Calcineurin (CaN phosphatase)
Measurement: IC50 = 5.85 nM (pChEMBL 8.229999542236328)
Descriptors: MW 980.17, ALogP 7.25, HBA 13, HBD 3, PSA 187.59, QED 0.12
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@@H](O)c4ccc(F)c(F)c4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: CUWVOVSWQFVBOB-FEKPTRKQSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Inhibitory activity against Calcineurin (CaN phosphatase)
Measurement: IC50 = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 948.15, ALogP 6.51, HBA 13, HBD 3, PSA 187.59, QED 0.13
Compound (SMILES): CCc1ccc2c(c1)S(=O)(=O)c1cc(NC(C)=O)ccc1C2=O
InChIKey: LLFAQNPOQRERLJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 329.38, ALogP 2.58, HBA 4, HBD 1, PSA 80.31, QED 0.78
Compound (SMILES): c1cc2c(N3CCN(CC4CC4)CC3)nc3ccsc3n2c1
InChIKey: CYUNIDFFVZCUDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 312.44, ALogP 3.08, HBA 5, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): CCCN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: RGJKRQSHUUKABL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 300.43, ALogP 3.08, HBA 5, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): Nc1[nH]cc[n+]1Cc1[nH]c(=O)[nH]c(=O)c1Br.[Cl-]
InChIKey: CJSYUYZFCFZAKC-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 287.1, ALogP -0.93, HBA 3, HBD 4, PSA 111.41, QED 0.54
Compound (SMILES): C=CCN(C)Cc1ccc(-c2ccc(C(=O)c3ccc(Br)cc3)cc2)cc1
InChIKey: YATCZCSDJCQNAL-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.35, ALogP 5.96, HBA 2, HBD 0, PSA 20.31, QED 0.35
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CO)CCn1cc2c2ccccc21
InChIKey: BGVKOUSMQGMSDY-INIZCTEOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 441.49, ALogP 2.94, HBA 6, HBD 2, PSA 85.49, QED 0.45
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2ccc3c(c2)OCO3)c1Br
InChIKey: JQBUPYPWHBIMNX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 487.31, ALogP 3.56, HBA 9, HBD 1, PSA 116.96, QED 0.43
Compound (SMILES): Cc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: SOLWAKQRCKMYQD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 3.68, HBA 7, HBD 1, PSA 98.5, QED 0.53
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)O)c1C
InChIKey: LAOUJLCAFJDXFP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.33, ALogP 1.85, HBA 6, HBD 2, PSA 109.5, QED 0.89
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
InChIKey: CGCWFYMUPJAHOG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.78, ALogP 2.29, HBA 7, HBD 1, PSA 98.5, QED 0.86
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: DXTRNUSQQPMWSC-XBXARRHUSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 374.51, ALogP 4.38, HBA 5, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): FC(F)(F)c1ccccc1CCN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: FQHKGSXYDVSJCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 430.5, ALogP 4.93, HBA 5, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
InChIKey: UIXFPIHXQQZAGX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 293.32, ALogP 3.81, HBA 3, HBD 2, PSA 58.56, QED 0.77
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(c3nc4ccsc4n4cccc34)CC2)c1
InChIKey: UOPMUBWAOQBXJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 402.45, ALogP 4.89, HBA 5, HBD 0, PSA 23.78, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)O)c1Cl
InChIKey: BFHXYQAPYRDEDW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.75, ALogP 2.2, HBA 6, HBD 2, PSA 109.5, QED 0.89
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: HNDAPGXWFDLKOJ-LRSLUSHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to rat brain membrane Opioid receptor delta 1
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 538.61, ALogP -1.26, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: BJOZETKUSDMMAN-QRVBRYPASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of fibroblast gelatinase A (MMP-2)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 419.52, ALogP 1.81, HBA 5, HBD 4, PSA 116.76, QED 0.44
Compound (SMILES): CCCc1ccc(CC[C@H]2C(=O)N[C@H](C(=O)NC)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc1
InChIKey: RGQWTGAVFAYQEF-NXCFDTQHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of fibroblast gelatinase A (MMP-2)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 509.65, ALogP 3.35, HBA 5, HBD 4, PSA 116.76, QED 0.34
Compound (SMILES): CCn1cnc2c(N)ncnc21
InChIKey: MUIPLRMGAXZWSQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 163.18, ALogP 0.43, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCN(C)C)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: HEPINVNDBLHRTM-BDTNDASRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of fibroblast gelatinase A (MMP-2)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 476.62, ALogP 1.74, HBA 6, HBD 4, PSA 120, QED 0.35
Compound (SMILES): CSCCNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: QPPXLNJKZJGLRN-HBMCJLEFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of fibroblast gelatinase A (MMP-2)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 479.64, ALogP 2.54, HBA 6, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccccn2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: XEONYLBJVDXPRB-BDTNDASRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of fibroblast gelatinase A (MMP-2)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 482.58, ALogP 3.09, HBA 6, HBD 4, PSA 129.65, QED 0.38
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)O)[C@@H](CC(C)C)C(=O)N1
InChIKey: UTTKOYMMTNAAJL-KSZLIROESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of fibroblast gelatinase A (MMP-2)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.48, ALogP 2, HBA 4, HBD 3, PSA 104.73, QED 0.73
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCCC[C@H](C(=O)O)[C@@H](CC(C)C)C(=O)N1
InChIKey: RTSLKKUJJKXEJT-ZCNNSNEGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of fibroblast gelatinase A (MMP-2)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.53, ALogP 2.78, HBA 4, HBD 3, PSA 104.73, QED 0.7
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2CC(=O)N2CCC(C(=O)O)CC2)cc1
InChIKey: YHXZONLQFOMVSY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 672.23, ALogP 3.48, HBA 8, HBD 1, PSA 130.9, QED 0.41
Compound (SMILES): CC(=O)Nc1cc2ccccc2oc1=O
InChIKey: XJYLCCJIDYSFMB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 203.2, ALogP 1.75, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)c(Br)c1C(c1ccccc1)O2
InChIKey: AWPVKERKWQLOEG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 460.35, ALogP 4.98, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): Oc1ccc2[nH]cc(C3=CCNCC3)c2n1
InChIKey: PJYVGMRFPFNZCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat cortex using [3H]5-HT
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 215.26, ALogP 1.65, HBA 3, HBD 3, PSA 60.94, QED 0.68
Compound (SMILES): NC(=O)[C@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: HNDAPGXWFDLKOJ-CBPXPLCBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to rat brain membrane Opioid receptor delta 1
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 538.61, ALogP -1.26, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](C2CCCCC2)C(=O)N1
InChIKey: NWGQJLUMVGAMDN-IIZPIQPGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to rat brain membrane Opioid receptor delta 1
Measurement: Ki = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 530.63, ALogP -0.92, HBA 7, HBD 7, PSA 205.74, QED 0.25
Compound (SMILES): NC(N)=O
InChIKey: XSQUKJJJFZCRTK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 60.06, ALogP -0.98, HBA 1, HBD 2, PSA 69.11, QED 0.37
Compound (SMILES): Cc1cccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c1C
InChIKey: LTLAECLFZXWEMD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibition of human protein-tyrosine phosphatase 1B.
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 313.31, ALogP 2.75, HBA 3, HBD 2, PSA 94.91, QED 0.85
Compound (SMILES): O=C(O)C(=O)N(c1ccc2ccccc2c1)c1ccccc1C(=O)O
InChIKey: LLOOCOKYIDOTEO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibition of human protein-tyrosine phosphatase 1B.
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 335.31, ALogP 3.29, HBA 3, HBD 2, PSA 94.91, QED 0.72
Compound (SMILES): O=C(O)C(=O)N(c1ccccc1C(=O)O)c1cccc2c1CCCC2
InChIKey: HDAYADQWJNBHJU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibition of human protein-tyrosine phosphatase 1B.
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 339.35, ALogP 3.01, HBA 3, HBD 2, PSA 94.91, QED 0.84
Compound (SMILES): Fc1ccccc1CC1(F)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: PGTFTPBMXIPEMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 435.52, ALogP 4.87, HBA 4, HBD 1, PSA 49.74, QED 0.45
Compound (SMILES): Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: ZUTQCPBDRJBADG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with human 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 432.55, ALogP 3.68, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: OYKWANQKLHEKSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by [3H]5-HT binding displacement.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 428.58, ALogP 4.28, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@@H](O)c4cccc(C(F)(F)F)c4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: RDZXZGRTLDZUEK-AWIYOXSDSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Inhibitory activity against Calcineurin (CaN phosphatase)
Measurement: IC50 = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 980.17, ALogP 7.25, HBA 13, HBD 3, PSA 187.59, QED 0.12
Compound (SMILES): CC(C)c1ccccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: NRZDCLRWAQENQQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibition of human protein-tyrosine phosphatase 1B.
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 327.34, ALogP 3.26, HBA 3, HBD 2, PSA 94.91, QED 0.84
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OCCc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: HGTJETPMBLCTFM-LCOPKUQTSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Concentration required for inhibition of serine/threonine protein phosphatase calcineurin (CAN)
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 896.17, ALogP 6.74, HBA 12, HBD 2, PSA 167.36, QED 0.14
Compound (SMILES): O=c1cc(-c2ccc(O)c(-c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)c2)oc2cc(O)cc(O)c12
InChIKey: BORWSEZUWHQTOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase p66/p51 expressed in Escherichia coli
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): O=c1cc(-c2ccc(Oc3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)cc2)oc2cc(O)cc(O)c12
InChIKey: WTDHMFBJQJSTMH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.46, ALogP 5.55, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): CCC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: SNIFLSAJCDXIOR-COCLTQGLSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Compound was evaluated for mitogenic inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 859.05, ALogP 1.21, HBA 9, HBD 10, PSA 276.85, QED 0.05
Compound (SMILES): Fc1cccc(CCN2CCN(CC(F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: ZIULJQIKRKMJNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist induced [35S]GTP-gamma-S, binding in CHO cells expressing 5-HT 1d receptor
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 450.54, ALogP 3.63, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCCOCc2ccccc2)C(=O)N1
InChIKey: CIQJGNDHWOIZCK-ZNZIZOMTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of fibroblast gelatinase A (MMP-2)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 525.65, ALogP 3.15, HBA 6, HBD 4, PSA 125.99, QED 0.23
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2ccc(C)cc2)C(=O)N1
InChIKey: YKYLOHCKSMYHPL-DSITVLBTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of fibroblast gelatinase A (MMP-2)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 495.62, ALogP 3.09, HBA 5, HBD 4, PSA 116.76, QED 0.36
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@@H](O)c4cc(C)cc(C)c4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: CDCLKGQECWGTCM-DNMUQIBHSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Inhibitory activity against Calcineurin (CaN phosphatase)
Measurement: IC50 = 7.91 nM (pChEMBL 8.100000381469727)
Descriptors: MW 940.22, ALogP 6.85, HBA 13, HBD 3, PSA 187.59, QED 0.13
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIKey: LWUJBMNPWUQTGS-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase (ES)
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 277.3, ALogP 1.5, HBA 4, HBD 1, PSA 86.46, QED 0.86
Compound (SMILES): CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(C)=O
InChIKey: XNRMCTLEAQZDHZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory constant of compound against T cell protein tyrosine phosphatase was determined
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 483.52, ALogP 2.49, HBA 5, HBD 4, PSA 153.11, QED 0.28
Compound (SMILES): Fc1ccccc1CCN1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: CBDGGQDMRPNYLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 450.54, ALogP 3.63, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1
InChIKey: MCRMUCXATQAAMN-HNNXBMFYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant stromelysin catalytic domain (SCD)
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.32, ALogP 2.31, HBA 4, HBD 3, PSA 95.86, QED 0.76
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: AHYFYYVVAXRMKB-KRWDZBQOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant stromelysin catalytic domain (SCD)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.36, ALogP 3.09, HBA 3, HBD 3, PSA 91.42, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)O
InChIKey: IHXHBYFWSOYYTR-ZDUSSCGKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant stromelysin catalytic domain (SCD)
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.36, ALogP 2.2, HBA 5, HBD 2, PSA 97.63, QED 0.82
Compound (SMILES): Nc1ncnc2c1c(I)cn2C1OC(CO)C(O)C1O
InChIKey: WHSIXKUPQCKWBY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 392.15, ALogP -0.77, HBA 8, HBD 4, PSA 126.65, QED 0.49
Compound (SMILES): OC(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCN(Cc2ccccc2)CC1
InChIKey: QSORSTVWDXYFBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 416.53, ALogP 2.47, HBA 6, HBD 2, PSA 73.21, QED 0.48
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@@H](O)c4cc5ccccc5s4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: FFIBCBPBSHITJV-WMCLVEDYSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Inhibitory activity against Calcineurin (CaN phosphatase)
Measurement: IC50 = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 968.26, ALogP 7.45, HBA 14, HBD 3, PSA 187.59, QED 0.12
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: YLQGXGBOYJWXBT-JGVFFNPUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 228.1