lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1CCN(c2nc3ccsc3n3cccc23)CC1)N1CCCC1
InChIKey: BGPSOKRQZWMDEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 369.49, ALogP 2.29, HBA 6, HBD 0, PSA 44.09, QED 0.71
Compound (SMILES): Cn1cnc2ncnc(N)c21
InChIKey: HCGHYQLFMPXSDU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 149.16, ALogP -0.05, HBA 5, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): COc1ccc2c(c1)-c1ccc3c(c1CO2)C(C)=CC(C)(C)N3
InChIKey: GHHQOEGOQYZOJT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at human progesterone receptor.
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 307.39, ALogP 4.86, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1C[C@H](O)CN1C(=O)c1cn(CCCCc2nnn[n-]2)c2ccccc12.[K+]
InChIKey: VMNQRXDFPPQGIH-GCXOHJGRSA-M
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Binding affinity for NK-2 receptor was determined in vitro using isolated rabbit pulmonary artery.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 810.76, ALogP 5.74, HBA 9, HBD 4, PSA 171.12, QED 0.07
Compound (SMILES): CC1CC(C)(C)Nc2ccc3c(c21)COc1ccc([N+](=O)[O-])cc1-3
InChIKey: JXCHEAFROKFUTG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of antagonist activity towards Androgen receptor
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 324.38, ALogP 4.85, HBA 4, HBD 1, PSA 64.4, QED 0.6
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: OXMXHGSZCHXXHV-SANMLTNESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity on mouse melanocortin 5 receptor (mMC5R) stably expressed in HEL cells
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 490.65, ALogP 2.9, HBA 4, HBD 5, PSA 115.28, QED 0.27
Compound (SMILES): CC(C)(CCCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O
InChIKey: HYSMCRNFENOHJH-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Competitive inhibition of rat liver ACLY using CoA as substrate by spectrophotometric analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 342.52, ALogP 5.89, HBA 2, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: VCJOCQOXJUMEBE-HBMCJLEFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of fibroblast stromelysin (MMP-3)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.58, ALogP 2.59, HBA 5, HBD 4, PSA 116.76, QED 0.42
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: LBZOGBFXCHOCBC-ZCNNSNEGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of fibroblast gelatinase A (MMP-2)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 433.55, ALogP 2.2, HBA 5, HBD 4, PSA 116.76, QED 0.43
Compound (SMILES): CN1CCN(c2nc3sc(-c4ccccc4)cc3n3cccc23)CC1
InChIKey: DRJDHULKURBTLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 348.48, ALogP 3.97, HBA 5, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): CC(C)[C@H]1/C(S)=N/[C@H](CO)Cc2c[nH]c3cccc(c23)N1C
InChIKey: RVIJQMOQZFCSHL-LRDDRELGSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]- PDBu from Protein kinase C beta C1b domain
Measurement: Ki = 225.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 317.46, ALogP 2.87, HBA 3, HBD 3, PSA 51.62, QED 0.75
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCC[C@H]1B(O)O
InChIKey: XSBZZZGVAIXJLD-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 212.06
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: NCKFTUHNPCXRDM-IUCAKERBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 243.12
Compound (SMILES): CC(C)CC(CC(=O)NO)C(=O)C(CC(C)C)NC(=O)C(N)Cc1ccccc1
InChIKey: IDOUEUWKDVPZSO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant full length stromelysin (FLS)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 405.54, ALogP 2.21, HBA 5, HBD 4, PSA 121.52, QED 0.31
Compound (SMILES): c1ccc(C2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: UIWIIDXHKUCNGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.46, ALogP 4.93, HBA 4, HBD 0, PSA 20.54, QED 0.52
Compound (SMILES): Cn1cnc2c(N)ncnc21
InChIKey: WRXCXOUDSPTXNX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2A receptor by using [3H]CGS-21680 as radioligand
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 149.16, ALogP -0.05, HBA 5, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): Clc1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)c(Cl)c1
InChIKey: ZDPNKNSRWQOPMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 417.37, ALogP 5.18, HBA 5, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): CC[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: PHCFSFBQEROREL-BQBZGAKWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 200.05
Compound (SMILES): CC(C)c1noc([C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)n1
InChIKey: QCRFJHAVUVDQDC-LSDHHAIUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]NE from Norepinephrine transporter of rat brain
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 319.84, ALogP 4.05, HBA 4, HBD 0, PSA 42.16, QED 0.86
Compound (SMILES): Clc1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)cc1Cl
InChIKey: GRBRTCUKNIBBOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 417.37, ALogP 5.18, HBA 5, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: ANJGZJUIHVVPCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 366.47, ALogP 4.01, HBA 5, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC(=Cc2ccc(C3=NCCO3)cc2)CC1
InChIKey: JQNWPWUJMRAASQ-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 380.88, ALogP 4.44, HBA 3, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccccc1-3
InChIKey: CNWLUDPVYBPOSX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity at human progesterone receptor in CV-1 cells.
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 277.37, ALogP 4.85, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: ANFAAJVPGXQKBB-NXCFDTQHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of fibroblast stromelysin (MMP-3)
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 588.73, ALogP 2.07, HBA 7, HBD 5, PSA 176.92, QED 0.23
Compound (SMILES): CC(C)[C@@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: FKCMADOPPWWGNZ-JGVFFNPUSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against human FAP using Lys-Pro-AMC in fluorometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 214.07
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(Cl)cc1-3
InChIKey: JAPBAKGEKZXGRM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of antagonist activity towards glucocorticoid (hGR) receptor
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 329.8, ALogP 5.65, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): Nc1[nH]c(=O)[nH]c(=O)c1Br
InChIKey: FSLBEEVCUZFKRL-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Compound was evaluated for its inhibitory activity against recombinant purified Escherichia coli Thymidine Phosphorylase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 206, ALogP -0.59, HBA 3, HBD 3, PSA 91.74, QED 0.53
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](c2nc(-c3ccc4c(c3)OCO4)no2)C1
InChIKey: BWHSSMYFPRCRSE-DLBZAZTESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]NE from Norepinephrine transporter of rat brain
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]NE from Norepinephrine transporter of rat brain
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): COc1ccc2c(c1)OCc1c-2ccc2c1C(C)=CC(C)(C)N2
InChIKey: AFIHLGIDZOZFPH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding towards human progesterone receptor
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 307.39, ALogP 4.86, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): COc1ccc(-c2noc([C@@H]3CN(C)CC[C@H]3c3ccc(Cl)cc3)n2)cc1
InChIKey: OYBPIQJZJRPTEB-RBUKOAKNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]NE from Norepinephrine transporter of rat brain
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]NE from Norepinephrine transporter of rat brain
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): CC(C)c1noc([C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)n1
InChIKey: QCRFJHAVUVDQDC-CABCVRRESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]NE from Norepinephrine transporter of rat brain
Measurement: Ki = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 319.84, ALogP 4.05, HBA 4, HBD 0, PSA 42.16, QED 0.86
Compound (SMILES): C[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: WDFZXMUIFGGBQF-WDSKDSINSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 186.02
Compound (SMILES): CC(C)n1cnc2c(N)ncnc21
InChIKey: BCMZIPWCRGOWEV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 177.21, ALogP 0.99, HBA 5, HBD 1, PSA 69.62, QED 0.7
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of fibroblast matrilysin (MMP-7)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 419.52, ALogP 1.81, HBA 5, HBD 4, PSA 116.76, QED 0.44
Compound (SMILES): c1cc2c(N3CCN(CC4CC4)CC3)nc3ccsc3n2c1
InChIKey: CYUNIDFFVZCUDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
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 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 300.43, ALogP 3.08, HBA 5, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CO)CCn1cc2c2ccccc21
InChIKey: BGVKOUSMQGMSDY-INIZCTEOSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.49, ALogP 2.94, HBA 6, HBD 2, PSA 85.49, QED 0.45
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: DXTRNUSQQPMWSC-XBXARRHUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
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: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 402.45, ALogP 4.89, HBA 5, HBD 0, PSA 23.78, QED 0.48
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), Mus musculus
UniProt: P32300
Assay: Inhibitory activity towards electrically induced contractions in mouse vas deferens expressing delta opioid receptor
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of fibroblast stromelysin (MMP-3)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of fibroblast stromelysin (MMP-3)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of fibroblast stromelysin (MMP-3)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of fibroblast stromelysin (MMP-3)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of fibroblast stromelysin (MMP-3)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of fibroblast stromelysin (MMP-3)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of fibroblast stromelysin (MMP-3)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 418.53, ALogP 2.78, HBA 4, HBD 3, PSA 104.73, QED 0.7
Compound (SMILES): CC(=O)Nc1cc2ccccc2oc1=O
InChIKey: XJYLCCJIDYSFMB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human Mineralocorticoid receptor
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
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 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was evaluated for its inhibitory activity against 5-hydroxytryptamine 1D receptor of bovine caudate using [3H]5-HT as the radioligand
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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), Mus musculus
UniProt: P32300
Assay: Inhibitory activity towards electrically induced contractions in mouse vas deferens expressing delta opioid receptor
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
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), Mus musculus
UniProt: P32300
Assay: Inhibitory activity towards electrically induced contractions in mouse vas deferens expressing delta opioid receptor
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
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: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 60.06, ALogP -0.98, HBA 1, HBD 2, PSA 69.11, QED 0.37
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: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
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 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 428.58, ALogP 4.28, HBA 5, HBD 1, PSA 52.98, QED 0.46
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Mixed-competitive inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Lineweaver-Burk/Dixon plot analysis
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
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: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 538.46, ALogP 5.55, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): Fc1cccc(CCN2CCN(CC(F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: ZIULJQIKRKMJNZ-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 = 1000 nM (pChEMBL 6)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of fibroblast stromelysin (MMP-3)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of fibroblast stromelysin (MMP-3)
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 495.62, ALogP 3.09, HBA 5, HBD 4, PSA 116.76, QED 0.36
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 full length stromelysin (FLS)
Measurement: Ki = 18000 nM (pChEMBL 4.75)
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 full length stromelysin (FLS)
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.36, ALogP 3.09, HBA 3, HBD 3, PSA 91.42, QED 0.64
Compound (SMILES): Nc1ncnc2c1c(I)cn2C1OC(CO)C(O)C1O
InChIKey: WHSIXKUPQCKWBY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.15, ALogP -0.77, HBA 8, HBD 4, PSA 126.65, QED 0.49
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: YLQGXGBOYJWXBT-JGVFFNPUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
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 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 228.1
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-CMOCDZPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity towards electrically induced contractions in mouse vas deferens expressing delta opioid receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.61, ALogP -1.26, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): C=C/C(=C\CC/C(C)=C/CC/C=C(\C)CCCC(C)CCC1OC1C)CCC=C(C)C
InChIKey: SQNGRFWURHATRC-GROFMTQQSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for kinetic inhibition constant against Oxidosqualene-lanosterol cyclase from pig liver
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 426.73, ALogP 9.67, HBA 1, HBD 0, PSA 12.53, QED 0.1
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: BMCGYCXNUMDZSH-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 262.12
Compound (SMILES): CC(C)=CCCSCCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: SFOVLQYHQCMFTD-HAHXBMLTSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for kinetic inhibition constant against Oxidosqualene-lanosterol cyclase from rat liver
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 432.76, ALogP 9.21, HBA 2, HBD 0, PSA 12.53, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]cnc2-c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: SIRGTBAIRYUVNA-CRYYDKFDSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibitory activity against Selectin E using cell-cell assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.82, ALogP 9.45, HBA 3, HBD 3, PSA 95.08, QED 0.09
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: UCNKQZQIXSIGBL-BJESRGMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity towards electrically induced contractions in mouse vas deferens expressing delta opioid receptor
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 552.63, ALogP -0.87, HBA 7, HBD 7, PSA 205.74, QED 0.22
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: RRONHWAVOYADJL-HNNXBMFYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant full length stromelysin (FLS)
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 299.33, ALogP 2.61, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)cc1
InChIKey: KBEORHYUNGNGSC-FSYSLULESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Selectivity for their inhibitory potency against human cathepsin D.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 820, ALogP 4.92, HBA 9, HBD 7, PSA 195.8, QED 0.06
Compound (SMILES): COc1ccccc1C1CC(c2ccc(O)cc2)=NN1C(C)=O
InChIKey: VYYPQTOHWMMVHV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity was evaluated against human monoamino oxidase A
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 310.35, ALogP 3.1, HBA 4, HBD 1, PSA 62.13, QED 0.95
Compound (SMILES): O=C(O)CCc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: AGRAPFFXIAIYEB-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol monophosphate after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 367.85, ALogP 2.88, HBA 3, HBD 2, PSA 83.47, QED 0.75
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: DBLOTXLMFNXDEW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human peroxidase proliferator activated receptor gamma (hPPARgamma)
Measurement: IC50 = 3017 nM (pChEMBL 5.519999980926514)
Descriptors: MW 381.43, ALogP 4.51, HBA 5, HBD 1, PSA 81.79, QED 0.62
Compound (SMILES): O=C(O)CC/C=C\CC[C@@H]1[C@@H](c2cccnc2)SC[C@H]1OCc1ccc(-c2ccccc2)cc1
InChIKey: SHRNOBNPOTZEAM-RMZINKPKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 473.64, ALogP 6.94, HBA 4, HBD 1, PSA 59.42, QED 0.31
Compound (SMILES): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist potency against cloned metabotropic glutamate receptor 5
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CN(C)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: HENBLLXAHPTGHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor beta expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 214.31, ALogP 2.59, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3)[nH]c2n(C)c1=O
InChIKey: PJFMAVHETLRJHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 256.26, ALogP 0.63, HBA 5, HBD 1, PSA 72.68, QED 0.69