lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2
InChIKey: PRTDUHZCDXSBIZ-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 450.5, ALogP 3.53, HBA 8, HBD 2, PSA 119.6, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)C(CC(C)C)N2CCCC2)cc1
InChIKey: GMWFVXBLHOYMAG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 259.39, ALogP 3.69, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): C=CCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: SIFVHGKZPNIKBO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 298.21, ALogP 4.22, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MDZKJHQSJHYOHJ-LLICELPBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of GST-tagged human SHP1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: SWGIDRBGIJDBQO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 551.62, ALogP 5.72, HBA 7, HBD 2, PSA 118.41, QED 0.11
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2ccc(Br)cc2)c2occc12
InChIKey: JVIQXYQBYHGBQA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Effect on blockade of Kv11.1 channel
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.22, ALogP 4.69, HBA 5, HBD 1, PSA 68.9, QED 0.64
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)c1c(O)cc(O)cc1O
InChIKey: JFWOJRCRRTUMLR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.24, ALogP 2.14, HBA 6, HBD 3, PSA 120.9, QED 0.45
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CCCC(C(=O)c1ccc(C(=O)OC)cc1)N1CCCC1
InChIKey: RUCXEVOCSDADAL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 289.38, ALogP 2.92, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): CCCC(C(=O)c1ccc(-c2cccs2)cc1)N1CCCC1
InChIKey: HEFDYDISPNHKAM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 313.47, ALogP 4.86, HBA 3, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CCCC(C(=O)c1ccc(Br)cc1)N1CCCC1
InChIKey: RAHKQMUBMIJUFG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 310.24, ALogP 3.9, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCCC(C(=O)c1ccc(I)cc1)N1CCCC1
InChIKey: QXBWECFEEZMKTN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 357.24, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CCCC(C(=O)c1cccc(I)c1)N1CCCC1
InChIKey: NYDUTEZMPZHSRY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 357.24, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CCCC(C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCC(C(=O)c1ccc(NC(C)=O)cc1)N1CCCC1
InChIKey: DSIUMNNVBQZCEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory activity against 5HT1A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 3.09, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCCC(C(=O)c1ccc(C(F)(F)F)cc1)N1CCCC1
InChIKey: OIZUHURZTLEFGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against 5HT1B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.34, ALogP 4.15, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC#Cc1ccc(C(=O)C(CCC)N2CCCC2)cc1
InChIKey: FCINLQHPPAWABH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 269.39, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): CCCC(C(=O)c1ccccc1C)N1CCCC1
InChIKey: VVIVTDYOMWHKAE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC(CC(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: CCCKABNBMAAFTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory activity against 5HT1C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC(CC(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: BQKRARPXRCZXGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory activity against 5HT1A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.23, ALogP 4.44, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CN(C)CCCOc1ccc(CN2CCCCC2)cc1
InChIKey: QUUUOVGZDVVVGL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.42, ALogP 3, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CCCCNC(CCC)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: HYMIOQDNASQILW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.25, ALogP 4.73, HBA 2, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): CCCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCCC1
InChIKey: OVEGFFRUJIZDSI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.26, ALogP 4.83, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccc(Cl)cc2)c2ccoc12
InChIKey: DPURAGOSIHFKPV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Effect on blockade of Kv11.1 channel
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.77, ALogP 4.58, HBA 5, HBD 1, PSA 68.9, QED 0.68
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCOCC2)ccc1F
InChIKey: LUCFRFDOOYLALP-CYBMUJFWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 346.38, ALogP 0.71, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: ODNXRXAXPHKAQQ-JGCGQSQUSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity for human serum albumin domain III
Measurement: Kd = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 761.97, ALogP 6.18, HBA 11, HBD 2, PSA 143.35, QED 0.07
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-RUZDIDTESA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Binding affinity to Bclw
Measurement: Kd = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): CCCC(C(=O)c1ccc(O)cc1)N1CCCC1
InChIKey: XCHIECWEKDGHNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory activity against 5HT1A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.84, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): CCCC(C(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIKey: NAHZCGQMXZCULW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 276.34, ALogP 3.04, HBA 4, HBD 0, PSA 63.45, QED 0.45
Compound (SMILES): CCCC(C(=O)c1ccc2ccccc2c1)N1CCCC1
InChIKey: DTNUPBSOODGRKW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 281.4, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCC(C(=O)c1cccc(C)c1)N1CCCC1
InChIKey: HHSYAWUBPBEDMP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: DLPSDPPZXRJQOY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.76, ALogP 3.52, HBA 5, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
InChIKey: VIANWBJPMVJZPN-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.94, ALogP 3.14, HBA 7, HBD 2, PSA 86.28, QED 0.56
Compound (SMILES): CCCC(C(=O)c1ccc(OC)cc1)N1CCCC1
InChIKey: HWYVHRCKBXGZLV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 261.36, ALogP 3.14, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: OYYFMZJTKZIRQM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 300.23, ALogP 4.44, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)c1cccnc1Oc1ccc(F)cc1)c1cccs1
InChIKey: LRQBXHMVEXEFBO-GFCCVEGCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 342.4, ALogP 4.57, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=C(NC[C@@H]1CCN2CCC[C@@H]12)c1cc(Cl)cn2ccnc12
InChIKey: SKYGATVDBNOBSE-FZMZJTMJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to adrenergic beta-2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.81, ALogP 2.2, HBA 4, HBD 1, PSA 49.64, QED 0.94
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O
InChIKey: SSDRFTJAKXCHTF-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta transfected in HEK293 cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CC(C)(O)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1
InChIKey: YRAQEMCYCSSHJG-NSHDSACASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.26, ALogP 1.87, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: VHSIAYLBCLUAFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Radioligand Binding Assay (CNR1)
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 514.8, ALogP 6.39, HBA 5, HBD 1, PSA 81.06, QED 0.32
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: QNJAKUMXJFWQOG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibitory activity against IGFR
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 580.69, ALogP 4.63, HBA 10, HBD 3, PSA 121.73, QED 0.21
Compound (SMILES): O=c1c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c2cc(F)ccc2n1CCC1CC1
InChIKey: QEMCDXCXSVPAAB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1a NS5B RNA polymerase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 427.46, ALogP 3.02, HBA 6, HBD 2, PSA 100.76, QED 0.67
Compound (SMILES): CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(O)c1
InChIKey: UWJUQVWARXYRCG-HIFRSBDPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 249.35, ALogP 2.33, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: ZVSFNBNLNLXEFQ-RQZHXJHFSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.55, ALogP 5.06, HBA 4, HBD 2, PSA 52.93, QED 0.45
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MDZKJHQSJHYOHJ-LLICELPBSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of GST-tagged human LAR
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: SWGIDRBGIJDBQO-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibitory activity against Bcl-XL in presence of alpha-1 acid glycoprotein from 1% human serum
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 551.62, ALogP 5.72, HBA 7, HBD 2, PSA 118.41, QED 0.11
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CCCC(C(=O)c1ccc(-c2cccs2)cc1)N1CCCC1
InChIKey: HEFDYDISPNHKAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory activity against 5HT1A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.47, ALogP 4.86, HBA 3, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CCCC(C(=O)c1ccc(Br)cc1)N1CCCC1
InChIKey: RAHKQMUBMIJUFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory activity against 5HT1A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.24, ALogP 3.9, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCCC(C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human dopamine transporter expressed in mouse N2A cells by scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory activity against 5HT1A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCC(C(=O)c1ccc(NC(C)=O)cc1)N1CCCC1
InChIKey: DSIUMNNVBQZCEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against 5HT1B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 3.09, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCCC(C(=O)c1ccc(C(F)(F)F)cc1)N1CCCC1
InChIKey: OIZUHURZTLEFGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory activity against 5HT1C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.34, ALogP 4.15, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCC(C(=O)c1ccccc1C)N1CCCC1
InChIKey: VVIVTDYOMWHKAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory activity against 5HT1A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC(CC(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: CCCKABNBMAAFTD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibitory activity against dopamine D1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC(CC(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: BQKRARPXRCZXGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against 5HT1B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.23, ALogP 4.44, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CN(C)CCCOc1ccc(CN2CCCCC2)cc1
InChIKey: QUUUOVGZDVVVGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.42, ALogP 3, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCOCC2)ccc1F
InChIKey: LUCFRFDOOYLALP-CYBMUJFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.38, ALogP 0.71, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-RUZDIDTESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): CCCC(C(=O)c1ccc(O)cc1)N1CCCC1
InChIKey: XCHIECWEKDGHNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against 5HT1B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.84, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): CCCC(C(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIKey: NAHZCGQMXZCULW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory activity against 5HT1A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 3.04, HBA 4, HBD 0, PSA 63.45, QED 0.45
Compound (SMILES): CCCC(C(=O)c1ccc2ccccc2c1)N1CCCC1
InChIKey: DTNUPBSOODGRKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory activity against 5HT1A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCC(C(=O)c1cccc(C)c1)N1CCCC1
InChIKey: HHSYAWUBPBEDMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory activity against 5HT1A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
InChIKey: VIANWBJPMVJZPN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ligand stimulated erbB2 autophosphorylation in T24 NIH cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 467.94, ALogP 3.14, HBA 7, HBD 2, PSA 86.28, QED 0.56
Compound (SMILES): CCCC(C(=O)c1ccc(OC)cc1)N1CCCC1
InChIKey: HWYVHRCKBXGZLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory activity against 5HT1A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.36, ALogP 3.14, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)c1cccnc1Oc1ccc(F)cc1)c1cccs1
InChIKey: LRQBXHMVEXEFBO-GFCCVEGCSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 342.4, ALogP 4.57, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=C(NC[C@@H]1CCN2CCC[C@@H]12)c1cc(Cl)cn2ccnc12
InChIKey: SKYGATVDBNOBSE-FZMZJTMJSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Antagonism at 5HT4 receptor in rat tunica muscularis mucosa
Measurement: Kd = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 318.81, ALogP 2.2, HBA 4, HBD 1, PSA 49.64, QED 0.94
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O
InChIKey: SSDRFTJAKXCHTF-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha containing wild-type I272F domain transfected in HEK293 cells
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: VHSIAYLBCLUAFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Functional activation assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 514.8, ALogP 6.39, HBA 5, HBD 1, PSA 81.06, QED 0.32
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: QNJAKUMXJFWQOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory activity against JAK3
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 580.69, ALogP 4.63, HBA 10, HBD 3, PSA 121.73, QED 0.21
Compound (SMILES): O=c1c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c2cc(F)ccc2n1CCC1CC1
InChIKey: QEMCDXCXSVPAAB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA polymerase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.46, ALogP 3.02, HBA 6, HBD 2, PSA 100.76, QED 0.67
Compound (SMILES): CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(O)c1
InChIKey: UWJUQVWARXYRCG-HIFRSBDPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 249.35, ALogP 2.33, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human recombinant EPHB4
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: ZVSFNBNLNLXEFQ-RQZHXJHFSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.55, ALogP 5.06, HBA 4, HBD 2, PSA 52.93, QED 0.45
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MDZKJHQSJHYOHJ-LLICELPBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of GST-tagged human SHP2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: SWGIDRBGIJDBQO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibitory activity against Bcl-XL in presence of HSA3 from 1% human serum
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 551.62, ALogP 5.72, HBA 7, HBD 2, PSA 118.41, QED 0.11
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CCCC(C(=O)c1ccc(-c2cccs2)cc1)N1CCCC1
InChIKey: HEFDYDISPNHKAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against 5HT1B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.47, ALogP 4.86, HBA 3, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CCCC(C(=O)c1ccc(Br)cc1)N1CCCC1
InChIKey: RAHKQMUBMIJUFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against 5HT1B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.24, ALogP 3.9, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCCC(C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in mouse N2A cells by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against 5HT1B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCC(C(=O)c1ccc(NC(C)=O)cc1)N1CCCC1
InChIKey: DSIUMNNVBQZCEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory activity against 5HT1C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 3.09, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCCC(C(=O)c1ccc(C(F)(F)F)cc1)N1CCCC1
InChIKey: OIZUHURZTLEFGZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibitory activity against dopamine D1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.34, ALogP 4.15, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCC(C(=O)c1ccccc1C)N1CCCC1
InChIKey: VVIVTDYOMWHKAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against 5HT1B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC(CC(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: CCCKABNBMAAFTD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitory activity against dopamine D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC(CC(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: BQKRARPXRCZXGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory activity against 5HT1C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.23, ALogP 4.44, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABA-A alpha1 (unknown origin)
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCOCC2)ccc1F
InChIKey: LUCFRFDOOYLALP-CYBMUJFWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.38, ALogP 0.71, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-RUZDIDTESA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity for human serum albumin domain III
Measurement: Kd = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): CCCC(C(=O)c1ccc(O)cc1)N1CCCC1
InChIKey: XCHIECWEKDGHNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory activity against 5HT1C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.84, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): CCCC(C(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIKey: NAHZCGQMXZCULW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against 5HT1B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 3.04, HBA 4, HBD 0, PSA 63.45, QED 0.45
Compound (SMILES): CCCC(C(=O)c1ccc2ccccc2c1)N1CCCC1
InChIKey: DTNUPBSOODGRKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against 5HT1B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCC(C(=O)c1cccc(C)c1)N1CCCC1
InChIKey: HHSYAWUBPBEDMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against 5HT1B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCC(C(=O)c1ccc(OC)cc1)N1CCCC1
InChIKey: HWYVHRCKBXGZLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against 5HT1B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.36, ALogP 3.14, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)c1cccnc1Oc1ccc(F)cc1)c1cccs1
InChIKey: LRQBXHMVEXEFBO-GFCCVEGCSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 342.4, ALogP 4.57, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: VHSIAYLBCLUAFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay (CNR2)
Measurement: IC50 = 4627 nM (pChEMBL 5.329999923706055)
Descriptors: MW 514.8, ALogP 6.39, HBA 5, HBD 1, PSA 81.06, QED 0.32
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: QNJAKUMXJFWQOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibitory activity against JNK1alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 580.69, ALogP 4.63, HBA 10, HBD 3, PSA 121.73, QED 0.21
Compound (SMILES): O=c1c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c2cc(F)ccc2n1CCC1CC1
InChIKey: QEMCDXCXSVPAAB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 isozyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.46, ALogP 3.02, HBA 6, HBD 2, PSA 100.76, QED 0.67
Compound (SMILES): CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(O)c1
InChIKey: UWJUQVWARXYRCG-HIFRSBDPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 249.35, ALogP 2.33, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant ERBB2
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: ZVSFNBNLNLXEFQ-RQZHXJHFSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to GST-tagged ERRbeta LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.55, ALogP 5.06, HBA 4, HBD 2, PSA 52.93, QED 0.45
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MDZKJHQSJHYOHJ-LLICELPBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against rabbit muscle glycogen phosphorylase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: SWGIDRBGIJDBQO-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibitory activity against Bcl-XL in presence of HSA from 1% human serum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.62, ALogP 5.72, HBA 7, HBD 2, PSA 118.41, QED 0.11
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CCCC(C(=O)c1ccc(-c2cccs2)cc1)N1CCCC1
InChIKey: HEFDYDISPNHKAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory activity against 5HT1C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.47, ALogP 4.86, HBA 3, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CCCC(C(=O)c1ccc(Br)cc1)N1CCCC1
InChIKey: RAHKQMUBMIJUFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory activity against 5HT1C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.24, ALogP 3.9, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCC[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory activity against 5HT1C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCC(C(=O)c1ccc(NC(C)=O)cc1)N1CCCC1
InChIKey: DSIUMNNVBQZCEG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibitory activity against dopamine D1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 3.09, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCCC(C(=O)c1ccc(C(F)(F)F)cc1)N1CCCC1
InChIKey: OIZUHURZTLEFGZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitory activity against dopamine D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.34, ALogP 4.15, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCC(C(=O)c1ccccc1C)N1CCCC1
InChIKey: VVIVTDYOMWHKAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory activity against 5HT1C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC(CC(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: CCCKABNBMAAFTD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibitory activity against dopamine D3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC(CC(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: BQKRARPXRCZXGV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibitory activity against dopamine D1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.23, ALogP 4.44, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to GABA-A alpha2 (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCOCC2)ccc1F
InChIKey: LUCFRFDOOYLALP-CYBMUJFWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.38, ALogP 0.71, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-RUZDIDTESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Binding affinity for GST-tagged mouse MCL1 expressed in Escherichia coli BL21 cells
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): CCCC(C(=O)c1ccc(O)cc1)N1CCCC1
InChIKey: XCHIECWEKDGHNL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibitory activity against dopamine D1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.84, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): CCCC(C(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIKey: NAHZCGQMXZCULW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory activity against 5HT1C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 3.04, HBA 4, HBD 0, PSA 63.45, QED 0.45
Compound (SMILES): CCCC(C(=O)c1ccc2ccccc2c1)N1CCCC1
InChIKey: DTNUPBSOODGRKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory activity against 5HT1C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCC(C(=O)c1cccc(C)c1)N1CCCC1
InChIKey: HHSYAWUBPBEDMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory activity against 5HT1C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCC(C(=O)c1ccc(OC)cc1)N1CCCC1
InChIKey: HWYVHRCKBXGZLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory activity against 5HT1C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.36, ALogP 3.14, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)c1cccnc1Oc1ccc(F)cc1)c1cccs1
InChIKey: LRQBXHMVEXEFBO-GFCCVEGCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 342.4, ALogP 4.57, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: VHSIAYLBCLUAFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at the CB1 receptor
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 514.8, ALogP 6.39, HBA 5, HBD 1, PSA 81.06, QED 0.32
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: QNJAKUMXJFWQOG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 580.69, ALogP 4.63, HBA 10, HBD 3, PSA 121.73, QED 0.21
Compound (SMILES): O=c1c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c2cc(F)ccc2n1CCC1CC1
InChIKey: QEMCDXCXSVPAAB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Effect on PXR activity
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 427.46, ALogP 3.02, HBA 6, HBD 2, PSA 100.76, QED 0.67
Compound (SMILES): CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(O)c1
InChIKey: UWJUQVWARXYRCG-HIFRSBDPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of 5HT
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 249.35, ALogP 2.33, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67