lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZXPDGTGMZKIESV-LUZJUFSVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]R-PIA or [3H]CGS 21680 from human adenosine A2A receptor in CHO cells
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 406.87, ALogP 0.86, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: BHIAYYZJURJDGM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.43, ALogP 5.13, HBA 4, HBD 0, PSA 57.69, QED 0.5
Compound (SMILES): CN1[C@@H](Cc2ccccc2)CC[C@H]1Cc1ccccc1
InChIKey: FSPNFPLGHOHBGT-KDURUIRLSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat brain synaptic vesicle by liquid scintillation spectroscopy
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 265.4, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): c1ccc(CCC[C@@H]2CC[C@H](CCCc3ccccc3)N2)cc1
InChIKey: WKJLZWWXLFVFEV-SZPZYZBQSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat brain synaptic vesicle by liquid scintillation spectroscopy
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 307.48, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CN1[C@H](CCCc2ccccc2)CC[C@@H]1CCCc1ccccc1
InChIKey: FPNHERGNPFELRS-ZRZAMGCNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat brain synaptic vesicle by liquid scintillation spectroscopy
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 321.51, ALogP 5.5, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): O=C(NO)C(c1cccc(F)c1)c1cccc(F)c1
InChIKey: OCJJUBQJPOHGBE-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC5 (620-1122) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 263.24, ALogP 2.6, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@@H]1[C@@](C)(O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: ALOSAFNTVICCGI-GVOMISRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 473.61, ALogP 4, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(C(=O)NO)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: NDCGISZPOIMWEF-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC4 (612-1034) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 1.07, HBA 6, HBD 4, PSA 141.67, QED 0.4
Compound (SMILES): c1ccc(CC[C@@H]2CC[C@H](CCc3ccccc3)N2)cc1
InChIKey: PUDQCLXRJFKADI-BGYRXZFFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat brain synaptic vesicle by liquid scintillation spectroscopy
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 279.43, ALogP 4.37, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN1[C@H](CCc2ccccc2)CC[C@@H]1CCc1ccccc1
InChIKey: KTRZGLCVCAVBHT-OYRHEFFESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat brain synaptic vesicle by liquid scintillation spectroscopy
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 293.45, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): c1ccc(CC[C@@H]2CC[C@@H](CCc3ccccc3)N2)cc1
InChIKey: PUDQCLXRJFKADI-WOJBJXKFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat brain synaptic vesicle by liquid scintillation spectroscopy
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 279.43, ALogP 4.37, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): O=C(NO)C(c1ccc2c(c1)CCO2)c1ccc2c(c1)CCO2
InChIKey: WEOWFSNVPPFUOU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC4 (612-1034) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 311.34, ALogP 2.19, HBA 4, HBD 2, PSA 67.79, QED 0.67
Compound (SMILES): CN1[C@H](CCc2ccccc2)CC[C@H]1CCc1ccccc1
InChIKey: KTRZGLCVCAVBHT-NHCUHLMSSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat brain synaptic vesicle by liquid scintillation spectroscopy
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 293.45, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=C(NO)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: MITRLTIJDHOUFN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC4 (612-1034) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 296.15, ALogP 3.63, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: IQZXVPKSRQNNRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 501.44, ALogP 5.15, HBA 3, HBD 1, PSA 74.13, QED 0.4
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LPUNOWSWFBIBQH-JVXRWYCYSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells assessed as increase in intracellular Ca2+ level by fura 2/AM probe-based fluorescence assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 443.27, ALogP -0.81, HBA 12, HBD 6, PSA 212.37, QED 0.24
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: OLCWZBFDIYXLAA-IOSLPCCCSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-B3): Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of phospholipase C isozymes (PLC-gamma1).   (Class of assay: confirmatory) 
Measurement: IC50 = 2198 nM (pChEMBL 5.659999847412109)
Descriptors: MW 425.23, ALogP -1.64, HBA 11, HBD 6, PSA 223.37, QED 0.29
Compound (SMILES): c1ccc(CC[C@H]2CC[C@H](CCc3ccccc3)N2)cc1
InChIKey: PUDQCLXRJFKADI-PMACEKPBSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat brain synaptic vesicle by liquid scintillation spectroscopy
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 279.43, ALogP 4.37, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CC[C@@H]1CCc1ccccc1
InChIKey: KTRZGLCVCAVBHT-SFTDATJTSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat brain synaptic vesicle by liquid scintillation spectroscopy
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 293.45, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CC(C)(C)n1c(=O)cc(Cl)[s+]1[O-]
InChIKey: XPUSAGLDGBTNOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 207.68, ALogP 1.98, HBA 3, HBD 0, PSA 45.06, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=O)O)[C@@H](O)[C@H]1O
InChIKey: LDEMREUBLBGZBO-KQYNXXCUSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.24, ALogP -1.9, HBA 10, HBD 5, PSA 191.86, QED 0.39
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: WHTCPDAXWFLDIH-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phospholipase C stimulation elicited by 10 nM 2-MeSATP
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 427.2, ALogP -1.75, HBA 11, HBD 6, PSA 232.6, QED 0.28
Compound (SMILES): OC[C@H](c1ccccc1)N1[C@H](CCc2ccccc2)CC[C@@H]1CCc1ccccc1
InChIKey: ZEOMJYZHMPLSJT-OZNIXHKMSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat brain synaptic vesicle by liquid scintillation spectroscopy
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 399.58, ALogP 5.82, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): OC[C@H](c1ccccc1)N1[C@H](CCc2ccccc2)CC[C@H]1CCc1ccccc1
InChIKey: ZEOMJYZHMPLSJT-JCYYIGJDSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat brain synaptic vesicle by liquid scintillation spectroscopy
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 399.58, ALogP 5.82, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): OC[C@@H](c1ccccc1)N1[C@H](CCc2ccccc2)CC[C@@H]1CCc1ccccc1
InChIKey: ZEOMJYZHMPLSJT-IARZGTGTSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat brain synaptic vesicle by liquid scintillation spectroscopy
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 399.58, ALogP 5.82, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): OC[C@@H](c1ccccc1)N1[C@@H](CCc2ccccc2)CC[C@@H]1CCc1ccccc1
InChIKey: ZEOMJYZHMPLSJT-KCHLEUMXSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat brain synaptic vesicle by liquid scintillation spectroscopy
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 399.58, ALogP 5.82, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCCCC1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: IYPCLQNNVOPZPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.03, ALogP 3.84, HBA 3, HBD 1, PSA 77.37, QED 0.54
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: BFMJMAMGDAILJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 510.01, ALogP 4.08, HBA 3, HBD 1, PSA 77.37, QED 0.5
Compound (SMILES): CC1=CC(c2ccccc2)NC(=S)N1
InChIKey: KHCZLACEZABOFR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 204.3, ALogP 2.11, HBA 1, HBD 2, PSA 24.06, QED 0.69
Compound (SMILES): CC(C(=O)NO)c1ccccc1
InChIKey: BRSJAMGWFMNNTO-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC5 (620-1122) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 165.19, ALogP 1.3, HBA 2, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): O=C(NO)C(Cc1ccccc1)c1ccccc1
InChIKey: SZZUTOJFUFBUFD-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC5 (620-1122) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 2.52, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NO
InChIKey: KJWWMOZTYMOMEU-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC5 (620-1122) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 2.71, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): c1ccc(C[C@H]2CC[C@@H](Cc3ccccc3)N2)cc1
InChIKey: JWFLOEKZECISRU-HDICACEKSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat brain synaptic vesicle by liquid scintillation spectroscopy
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 251.37, ALogP 3.59, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): CC(C(=O)NO)(c1ccccc1)c1ccccc1
InChIKey: LDAQHFMKFUATRE-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC5 (620-1122) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 241.29, ALogP 2.5, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): O=C(NO)C1c2ccccc2Cc2ccccc21
InChIKey: SIYRPEHGIQLXJG-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC5 (620-1122) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 239.27, ALogP 2.23, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): O=C(NO)C1c2ccccc2Oc2ccccc21
InChIKey: ULUVQBMMAOHWSH-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC5 (620-1122) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 241.25, ALogP 2.43, HBA 3, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): CN1c2ccccc2C(C(=O)NO)c2ccccc21
InChIKey: QZUGUUMWGJYJFD-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC5 (620-1122) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 254.29, ALogP 2.41, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LXMWJJLAVBIJKA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 495.98, ALogP 3.69, HBA 3, HBD 1, PSA 77.37, QED 0.52
Compound (SMILES): O=C(NO)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: HHJNWMNXSDYVHL-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC5 (620-1122) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 263.24, ALogP 2.6, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cc(=O)c(O)co1
InChIKey: FIDUCYJXWXTROD-LBPRGKRZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as oxidation of L-DOPA
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 332.31, ALogP 0.67, HBA 6, HBD 3, PSA 131.86, QED 0.71
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(SCc2ccccc2)cc1
InChIKey: GUOBGIGORNBZEV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.47, ALogP 5.05, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): NC(=O)[C@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: CGJRRFJDMMUHJW-GFCCVEGCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Tyrosine Kinase Assay: Kinase assay using IGF1-receptor.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 352.4, ALogP 1.53, HBA 7, HBD 3, PSA 117.23, QED 0.64
Compound (SMILES): CC(C)ON([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ABXUEPSHNXWTBZ-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP2 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.49, ALogP 3.79, HBA 4, HBD 1, PSA 83.91, QED 0.69
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(CCc2ccccc2)cc1
InChIKey: XCJJDOWGIZSDKH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 346.43, ALogP 4.55, HBA 2, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): COc1cc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)ccn1
InChIKey: CQCYZYXYLGEQJN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.56, ALogP 4.22, HBA 7, HBD 0, PSA 54.38, QED 0.64
Compound (SMILES): Fc1ncccc1-c1cc2sc(N3CCC(N4CCCCC4)CC3)nc2cn1
InChIKey: UHPDNBNYOLQPBZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.52, ALogP 4.35, HBA 6, HBD 0, PSA 45.15, QED 0.62
Compound (SMILES): Clc1cc2sc(N3CCC(N4CCCCC4)CC3)nc2cn1
InChIKey: QUGZEKVHJOWGND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 336.89, ALogP 3.8, HBA 5, HBD 0, PSA 32.26, QED 0.78
Compound (SMILES): Fc1cc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)ccn1
InChIKey: OJFKDXVECGWNTB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 204.08 nM (pChEMBL 6.690000057220459)
Descriptors: MW 397.52, ALogP 4.35, HBA 6, HBD 0, PSA 45.15, QED 0.62
Compound (SMILES): Fc1ncccc1-c1cnc2nc(N3CCC(N4CCCCC4)CC3)sc2c1
InChIKey: ZBVOFUBEUUXETE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 397.52, ALogP 4.35, HBA 6, HBD 0, PSA 45.15, QED 0.62
Compound (SMILES): Cc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1
InChIKey: KCWQXFDUUFOCGF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 393.56, ALogP 4.52, HBA 6, HBD 0, PSA 45.15, QED 0.65
Compound (SMILES): N#Cc1cncc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)c1
InChIKey: PNNGZISXBRFXQE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 404.54, ALogP 4.08, HBA 7, HBD 0, PSA 68.94, QED 0.66
Compound (SMILES): COc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1
InChIKey: KEGOYMJCBYDQGI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 409.56, ALogP 4.22, HBA 7, HBD 0, PSA 54.38, QED 0.64
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(Oc2ccccc2)cc1
InChIKey: IEXBOJGUGHJECN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 334.37, ALogP 4.55, HBA 3, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): COc1cc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)ccn1
InChIKey: NYERXTAQHGNTEO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 409.56, ALogP 4.22, HBA 7, HBD 0, PSA 54.38, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: XEDVBJPLYKRSKG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse cathepsin S expressed in baculovirus by FRET assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 573.55, ALogP 4.3, HBA 6, HBD 0, PSA 67.67, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: YYBFXMXFWMJGLB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP2 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 367.43, ALogP 3.23, HBA 4, HBD 2, PSA 83.47, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccc([S@+](C)[O-])cc4)c3c2)o1
InChIKey: WAODYHWCESZZOF-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal 6xHis-tagged CDK1 by [gamma-33-P]ATP based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.41, ALogP 5.41, HBA 3, HBD 0, PSA 49.34, QED 0.47
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(CSc2ccccc2)cc1
InChIKey: WROBXNIPOICBSO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.47, ALogP 5.05, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): Nc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1
InChIKey: LKQAEEFKVPULTI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse brain histamine H3 receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 394.55, ALogP 3.79, HBA 7, HBD 1, PSA 71.17, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1
InChIKey: DJZNIZCARKSSDE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP2 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 397.45, ALogP 3.24, HBA 5, HBD 2, PSA 92.7, QED 0.49
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(NCc2ccccc2)cc1
InChIKey: GTJXDICXFBBDIR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 347.41, ALogP 4.37, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): N#Cc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cc1
InChIKey: BFBFICFCZIEHLW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 1111.11 nM (pChEMBL 5.949999809265137)
Descriptors: MW 403.56, ALogP 4.68, HBA 6, HBD 0, PSA 56.05, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1
InChIKey: WTUFOMZOHTZGNS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 393.56, ALogP 4.52, HBA 6, HBD 0, PSA 45.15, QED 0.65
Compound (SMILES): COc1c(C)cc(/C(=C\CCCc2nnc(C)o2)c2cc(C)c3oc(=O)n(C)c3c2)cc1C(=O)SC
InChIKey: OIXOQSQILWVOGS-AWQFTUOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 using poly(rC)-oligo)dG) as template
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 507.61, ALogP 5.41, HBA 9, HBD 0, PSA 100.36, QED 0.29
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(CNc2ccccc2)cc1
InChIKey: VRCBONSLAHZZTQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 347.41, ALogP 4.37, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): N#Cc1cc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)ccc1F
InChIKey: KPJNSSGIUKWMPK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 101.01 nM (pChEMBL 7)
Descriptors: MW 421.55, ALogP 4.82, HBA 6, HBD 0, PSA 56.05, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1
InChIKey: IOCHHPRTMWARFO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse brain histamine H3 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.59, ALogP 4.17, HBA 7, HBD 1, PSA 74.25, QED 0.66
Compound (SMILES): Oc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1
InChIKey: VQVGSCXKGOBRQK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse brain histamine H3 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.53, ALogP 3.91, HBA 7, HBD 1, PSA 65.38, QED 0.73
Compound (SMILES): CC(C(=O)NO)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CPUBMGYGVNFLPZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP2 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 381.45, ALogP 3.8, HBA 4, HBD 2, PSA 83.47, QED 0.52
Compound (SMILES): c1ncc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1
InChIKey: WVXYZXRHQOUJJQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 380.52, ALogP 3.6, HBA 7, HBD 0, PSA 58.04, QED 0.69
Compound (SMILES): CC[S@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIKey: NCGGCRHITOMNJS-VWLOTQADSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of C-terminal 6xHis-tagged CDK1 by [gamma-33-P]ATP based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.44, ALogP 5.8, HBA 3, HBD 0, PSA 49.34, QED 0.44
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(Cc2ccccc2)cc1
InChIKey: YVAQXSJDDQRTTP-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 332.4, ALogP 4.35, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): O=C(Cc1ccccc1)c1ccc(OC(Cc2ccccc2)C(=O)[O-])cc1.[Na+]
InChIKey: VOIXZEIJDMFVLR-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 360.41, ALogP 4.19, HBA 3, HBD 1, PSA 63.6, QED 0.61
Compound (SMILES): N#Cc1cncc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)c1
InChIKey: NVAWRPKZEOSLKX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.54, ALogP 4.08, HBA 7, HBD 0, PSA 68.94, QED 0.66
Compound (SMILES): Nc1cnc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1
InChIKey: CFCMQQZGILKVFV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 395.54, ALogP 3.19, HBA 8, HBD 1, PSA 84.06, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1
InChIKey: CJMZBKHNNKVAOE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 436.59, ALogP 4.17, HBA 7, HBD 1, PSA 74.25, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2C(=O)NO)cc1
InChIKey: QPFIKHZWPMXTRS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP9 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 307.33, ALogP 1.65, HBA 5, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: MYZHQACPXTZCJY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP9 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.4, ALogP 3.43, HBA 5, HBD 2, PSA 92.7, QED 0.53
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: OAJUMLCSJOEUON-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.42, ALogP 3.44, HBA 6, HBD 2, PSA 101.93, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(C)C(=O)NO)cc2)cc1
InChIKey: ZCRWOWSOWBMWGI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP2 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 411.48, ALogP 3.8, HBA 5, HBD 2, PSA 92.7, QED 0.48
Compound (SMILES): Fc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1
InChIKey: QINCTGKEJQBZLN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse brain histamine H3 receptor
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.52, ALogP 4.35, HBA 6, HBD 0, PSA 45.15, QED 0.62
Compound (SMILES): c1ncc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1
InChIKey: UBBYLYDQJUESJK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 380.52, ALogP 3.6, HBA 7, HBD 0, PSA 58.04, QED 0.69
Compound (SMILES): C[S+]([O-])c1ccc(Oc2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: RPBGCJQDVJCGSK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 hrs by fluorimetry
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 431.49, ALogP 3.17, HBA 6, HBD 2, PSA 115.76, QED 0.35
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WQRJSSRVHCJAKB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 hrs by fluorimetry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.4, ALogP 3.31, HBA 4, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2CC(=O)O)cc1
InChIKey: BZWDHUMJSSLVCR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP2 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 306.34, ALogP 2.16, HBA 4, HBD 1, PSA 80.67, QED 0.92
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1
InChIKey: YMAXKJGQKQACFZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP9 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 398.44, ALogP 3.95, HBA 5, HBD 1, PSA 89.9, QED 0.65
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(/C=C/c2ccccc2)cc1
InChIKey: DVAPGBUSTKYDCE-VAWYXSNFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 344.41, ALogP 4.93, HBA 2, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: OREDIHYKGISTDR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 hrs by fluorimetry
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 383.43, ALogP 3.31, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HGICQEUHJFERNR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 hrs by fluorimetry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 352.41, ALogP 3.81, HBA 3, HBD 1, PSA 71.44, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1
InChIKey: FIPYOKGRSDJCAR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4 hrs by fluorimetry
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 382.44, ALogP 3.82, HBA 4, HBD 1, PSA 80.67, QED 0.7
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(Cc2ccccc2)cc1
InChIKey: YVAQXSJDDQRTTP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 332.4, ALogP 4.35, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): O=C([O-])C(Cc1ccccc1)Oc1ccc(/C=C\c2ccccc2)cc1.[Na+]
InChIKey: HSEQSNBDWQVTQN-AFEZEDKISA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 344.41, ALogP 4.93, HBA 2, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): Fc1cc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)ccn1
InChIKey: YPJIUKHOWACRQW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 397.52, ALogP 4.35, HBA 6, HBD 0, PSA 45.15, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2CC(=O)NO)cc1
InChIKey: ITWGWXCEGHFMHT-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa pseudolysin pretreated with compound for 1 hr followed by the addition of 1.73 uM bradykinin like substrate by spectrofluorometry
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 321.35, ALogP 1.58, HBA 5, HBD 2, PSA 92.7, QED 0.64
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1
InChIKey: YOMXWXIANUYIMH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP9 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 413.45, ALogP 3.37, HBA 6, HBD 2, PSA 101.93, QED 0.45
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(OCc2ccccc2)cc1
InChIKey: GMTQKGJGBNSDQS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 348.4, ALogP 4.34, HBA 3, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(COc2ccccc2)cc1
InChIKey: JLLUPEVJHDHQCE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 348.4, ALogP 4.34, HBA 3, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(C#Cc2ccccc2)cc1
InChIKey: OSGLQLKJGXNGEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 342.39, ALogP 4.16, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(CCCc2ccccc2)cc1
InChIKey: SMIOIVPAQCHIDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 360.45, ALogP 4.94, HBA 2, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): COc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1
InChIKey: HJLCHLAAXMALNR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 409.56, ALogP 4.22, HBA 7, HBD 0, PSA 54.38, QED 0.64
Compound (SMILES): CC(C(=O)O)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HSMGGAWDRKACFW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 hrs by fluorimetry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 366.44, ALogP 4.37, HBA 3, HBD 1, PSA 71.44, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(C)C(=O)O)cc2)cc1
InChIKey: XORCBTCEBZUVES-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4 hrs by fluorimetry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 396.46, ALogP 4.38, HBA 4, HBD 1, PSA 80.67, QED 0.67
Compound (SMILES): Fc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1
InChIKey: RWWMQYYGHIHOGU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 309.28 nM (pChEMBL 6.510000228881836)
Descriptors: MW 397.52, ALogP 4.35, HBA 6, HBD 0, PSA 45.15, QED 0.62
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NC2CCCCC2)C1
InChIKey: VXBHLYJKXPBFME-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 434.58, ALogP 4.32, HBA 2, HBD 2, PSA 68.44, QED 0.75
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CC(O)CN2CCOCC2)C1
InChIKey: PXKOHHBXQMUYBL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.55, ALogP 3.27, HBA 7, HBD 1, PSA 87.9, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CC(O)Cn2nc(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIKey: FYCUDBGTTRTECY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 688.68, ALogP 4.49, HBA 8, HBD 1, PSA 108.21, QED 0.38
Compound (SMILES): C=Cc1c(C)nn(CCCN2CCN(c3ccc(C)cc3)CC2)c(=O)c1N
InChIKey: SSHKNPUBWWFZGC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from adrenergic alpha1A receptor in Wistar rat submaxillary gland after 60 mins
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 367.5, ALogP 2.3, HBA 6, HBD 1, PSA 67.39, QED 0.85
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: QIPWTYSOANVUKJ-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JII9
Assay: Antagonist activity at CXCR3 in rat leukocytes assessed as inhibition of ITAC-induced cell migration by flow cytometry
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 428.54, ALogP 4.51, HBA 2, HBD 2, PSA 68.44, QED 0.64
Compound (SMILES): C[C@@]1(C(=O)Nc2cnccn2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: YSRFTZRNFJRVPH-QFIPXVFZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 60 mins by fluorescence electrophoresis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.5, ALogP 2.86, HBA 9, HBD 3, PSA 129.02, QED 0.41
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R in IGF1R-SAL cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38