lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)N/N=C/C12CC3CC(CC(C3)C1)C2
InChIKey: JQWIROUDWSKVDL-VIZOYTHASA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor Y7.33A mutant assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 = 8332 nM (pChEMBL 5.079999923706055)
Descriptors: MW 220.32, ALogP 1.67, HBA 2, HBD 3, PSA 74.26, QED 0.38
Compound (SMILES): O=C(O)c1ccnc(-c2cc(C(=O)NCCc3ccccc3)ccn2)c1
InChIKey: DSGOLESVOJUGOK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of N-terminal his6-tagged human KDM5B (1 to 769 residues) expressed in sf9 insect cells incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 347.37, ALogP 2.81, HBA 4, HBD 2, PSA 92.18, QED 0.72
Compound (SMILES): N[C@@H](CCCN(CCI)C[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: GLCOSOCNOCATCH-GMDRLUGNSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Inhibition of SUV39H1 using [3H]-SAM as substrate preincubated for 10 mins before substrate addition measured after 30 mins by scintillation counter
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 625.47, ALogP 0.99, HBA 11, HBD 5, PSA 171.88, QED 0.14
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WXRGFPHDRFQODR-ICLZECGLSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L in human MV4-11 cells assessed as downregulation of HOXA9/MEIS1 mRNA expression after 6 days by real-time PCR analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 539.68, ALogP 2.85, HBA 9, HBD 5, PSA 150.79, QED 0.26
Compound (SMILES): O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1
InChIKey: LIBVHXXKHSODII-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length human SMYD2 amino acid 1 to 433 expressed in Escherichia coli BL21 (DE3) using Biotinaminohexanoyl- GSRAHSSHLKSKKGQSTSRH as substrate after 75 mins by AlphaScreen assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 577.55, ALogP 4.55, HBA 6, HBD 4, PSA 102.93, QED 0.21
Compound (SMILES): N[C@@H]1C[C@H]1c1cc(F)cc(F)c1OCc1ccccc1
InChIKey: FEABGXGNJUOXAX-SWLSCSKDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 275.3, ALogP 3.36, HBA 2, HBD 1, PSA 35.25, QED 0.93
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Cl
InChIKey: YEVOZZZLKJKCCD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.83, ALogP 2.4, HBA 7, HBD 2, PSA 88.61, QED 0.83
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN(CC=C(C)C)C(=O)CN(CCc2c[nH]c3ccccc23)C1=O
InChIKey: XIJUBGRWSWKSLJ-CONSDPRKSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCoR2 using Ac-Lys(Ac)-7-amino-4-methylcoumarin as substrate after 30 mins by trypsin-coupled fluorogenic assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 678.88, ALogP 2.9, HBA 6, HBD 6, PSA 193.58, QED 0.07
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCCNC(C)=O)NC(=O)CCN(CC(C)C)C(=O)CN(CCc2c[nH]c3ccccc23)C1=O
InChIKey: VBSVPIWFMZPHNV-LQJZCPKCSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCoR2 using Ac-Lys(Ac)-7-amino-4-methylcoumarin as substrate after 30 mins by trypsin-coupled fluorogenic assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 680.89, ALogP 3.63, HBA 6, HBD 4, PSA 160.78, QED 0.19
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN(CC(C)C)C(=O)CN(CCc2c[nH]c3ccccc23)C1=O
InChIKey: UWJMLPAEGOKDNK-KYJUHHDHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 30 mins by trypsin-coupled fluorogenic assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 666.87, ALogP 2.59, HBA 6, HBD 6, PSA 193.58, QED 0.09
Compound (SMILES): Cc1cc(SCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: JBPKCJMARVRSBZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 372.32, ALogP 3.91, HBA 5, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): Clc1ccc(-n2ccc(NCCN3CCCCC3)n2)cc1Cl
InChIKey: YAVDCIMEFGGWAD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 339.27, ALogP 4.08, HBA 4, HBD 1, PSA 33.09, QED 0.89
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc(Cl)cc1Cl
InChIKey: MAKSTWQPSPFHFW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 356.25, ALogP 3.2, HBA 5, HBD 0, PSA 39.52, QED 0.82
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human recombinant CYP2E1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): c1ccc2cc(-n3ccc(OCCN4CCOCC4)n3)ccc2c1
InChIKey: WCZLJWBBNSGTEU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 323.4, ALogP 2.74, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): c1cn(C2CCCCC2)nc1OCCN1CCOCC1
InChIKey: BXLQXLMNUBDBRA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 279.38, ALogP 2.1, HBA 5, HBD 0, PSA 39.52, QED 0.83
Compound (SMILES): Cc1cc(OCCN2C[C@@H](C)O[C@@H](C)C2)nn1-c1ccc2ccccc2c1
InChIKey: ZEDMSACHUKBGJU-HDICACEKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 365.48, ALogP 3.82, HBA 5, HBD 0, PSA 39.52, QED 0.69
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIKey: AINNCHVLRRGREE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human Carbonic anhydrase 9-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 400.35, ALogP 1.64, HBA 5, HBD 4, PSA 142.03, QED 0.39
Compound (SMILES): O=C(NCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIKey: WKUTYURYKGUAPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human Carbonic anhydrase 9-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 414.38, ALogP 2.03, HBA 5, HBD 4, PSA 142.03, QED 0.36
Compound (SMILES): O=C(NCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIKey: GCWNMMYPQYXINB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human Carbonic anhydrase 9-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 428.4, ALogP 2.42, HBA 5, HBD 4, PSA 142.03, QED 0.34
Compound (SMILES): O=C(NCCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIKey: RSXKZRJAIWEVPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human Carbonic anhydrase 9-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 442.43, ALogP 2.81, HBA 5, HBD 4, PSA 142.03, QED 0.31
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: KUGIFHQBIIHRIZ-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.59, ALogP 1.75, HBA 11, HBD 2, PSA 152.35, QED 0.47
Compound (SMILES): COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SCIVONNAMHTUEH-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.59, ALogP 1.58, HBA 11, HBD 2, PSA 152.35, QED 0.47
Compound (SMILES): COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SCIVONNAMHTUEH-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.59, ALogP 1.58, HBA 11, HBD 2, PSA 152.35, QED 0.47
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](N3CCN(S(C)(=O)=O)CC3)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: BTHPXDNRFHNRDI-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.56, ALogP 2.29, HBA 11, HBD 2, PSA 152.35, QED 0.4
Compound (SMILES): COc1ncc(Nc2ncc([C@H](N3CCN(S(C)(=O)=O)CC3)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: BTHPXDNRFHNRDI-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.56, ALogP 2.29, HBA 11, HBD 2, PSA 152.35, QED 0.4
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SYUHGFRIKWMPPV-ZIAGYGMSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.62, ALogP 2.14, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SYUHGFRIKWMPPV-KGLIPLIRSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.62, ALogP 2.14, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SYUHGFRIKWMPPV-UONOGXRCSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.62, ALogP 2.14, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SYUHGFRIKWMPPV-KBPBESRZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.62, ALogP 2.14, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): COc1ncc(Nc2ncc(C(C)(C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: DZRQGNOLDZNGKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.62, ALogP 1.92, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(=O)[nH]c2)n1
InChIKey: ZRGWDDIDICLFTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.55, ALogP 0.33, HBA 10, HBD 3, PSA 163.09, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(Cl)nc2)n1
InChIKey: DDOGMZTWQKWDBQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.99, ALogP 1.69, HBA 10, HBD 2, PSA 143.12, QED 0.49
Compound (SMILES): Cc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: NRNPLKNQEHSDHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.58, ALogP 1.35, HBA 10, HBD 2, PSA 143.12, QED 0.54
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(C(F)(F)F)nc2)n1
InChIKey: POILOEPNLLDHRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.55, ALogP 2.06, HBA 10, HBD 2, PSA 143.12, QED 0.49
Compound (SMILES): COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: XXVQUOSJLYEXMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.56, ALogP 0.44, HBA 12, HBD 2, PSA 165.24, QED 0.47
Compound (SMILES): COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: HUIOREQGDCWTAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.56, ALogP 1.19, HBA 11, HBD 2, PSA 152.35, QED 0.48
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cncc(F)c2)n1
InChIKey: MLKLYQDMHYWKGW-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.54, ALogP 1.18, HBA 10, HBD 2, PSA 143.12, QED 0.54
Compound (SMILES): COc1cncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)c1
InChIKey: OHZHBEQIRGURAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.57, ALogP 1.05, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: KUGIFHQBIIHRIZ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.59, ALogP 1.75, HBA 11, HBD 2, PSA 152.35, QED 0.47
Compound (SMILES): O=C(O)COc1ccc(/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: DIMCFYCVDIHDGT-AFUMVMLFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 429.43, ALogP 3.32, HBA 7, HBD 1, PSA 103.01, QED 0.43
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc(O)c(O)c2)S1
InChIKey: QZHOVEUKVHJHAJ-YWEYNIOJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 253.3, ALogP 2.22, HBA 5, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc(C(=O)O)cc2)S1
InChIKey: QYCZDJALECNZGD-YVMONPNESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.31, ALogP 2.51, HBA 4, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc(O)cc2O)S1
InChIKey: NKGRNXHBKJUSBO-BAQGIRSFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 253.3, ALogP 2.22, HBA 5, HBD 3, PSA 69.56, QED 0.53
Compound (SMILES): O=C1NC(=S)/C(=C/c2cc(O)ccc2O)S1
InChIKey: JSVMJPILVPWINI-YWEYNIOJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 253.3, ALogP 2.22, HBA 5, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc(O)c(O)c2O)S1
InChIKey: AEYVPPVMCLJOGX-UTCJRWHESA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant Tdp2
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 269.3, ALogP 1.93, HBA 6, HBD 4, PSA 89.79, QED 0.35
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc(O)cc2)S1
InChIKey: IHUJBKQHRPGIFN-YVMONPNESA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 237.31, ALogP 2.52, HBA 4, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc(C(=O)[O-])cc2)S1.[Na+]
InChIKey: GHZKZBKALXTVIL-HGKIGUAWSA-M
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 265.31, ALogP 2.51, HBA 4, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): COC(=O)c1ccc(/C=C2\SC(=O)NC2=S)cc1
InChIKey: YQEWVSSEEWAWFP-TWGQIWQCSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 279.34, ALogP 2.6, HBA 5, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc(P(=O)(O)O)cc2)S1
InChIKey: VLKVMYBEIKOHEI-YVMONPNESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 301.29, ALogP 1.61, HBA 4, HBD 3, PSA 86.63, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(Cn2c3ccccc3c3ccccc32)cc1
InChIKey: CASUOFRPUDPLQN-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of dye-labeled tracer binding to HDAC10 (unknown origin) transfected in human HeLa cells measured after 2 hrs by nano-luciferase reporter gene-based BRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.36, ALogP 3.96, HBA 3, HBD 2, PSA 54.26, QED 0.44
Compound (SMILES): COc1cc(COc2ccc(NC(=O)CCCCCCC(=O)OCCN=[N+]=[N-])cc2)cc(N=[N+]=[N-])c1
InChIKey: NAOJAOVLWAHYKJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins by microplate reader analysis
Measurement: IC50 = 67500 nM (pChEMBL 4.170000076293945)
Descriptors: MW 495.54, ALogP 6.35, HBA 7, HBD 1, PSA 171.38, QED 0.09
Compound (SMILES): COc1cc(COc2ccc(NC(=O)CCCCCCC(=O)OCc3ccc(CN=[N+]=[N-])cc3)cc2)cc(N=[N+]=[N-])c1
InChIKey: RGBCEGOCWPBOJQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 571.64, ALogP 8.05, HBA 7, HBD 1, PSA 171.38, QED 0.06
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CCN(CC(C)C)C(=O)CN(CCc2c[nH]c3ccccc23)C1=O
InChIKey: DCHJMXBGNPORHN-OUTSHDOLSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCoR2 using Ac-Lys(Ac)-7-amino-4-methylcoumarin as substrate after 30 mins by trypsin-coupled fluorogenic assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 595.79, ALogP 3.69, HBA 5, HBD 2, PSA 122.89, QED 0.36
Compound (SMILES): CCOC(=O)CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: ZPHWSTHBADVSGT-NRFANRHFSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.54, ALogP 3.16, HBA 6, HBD 3, PSA 122.83, QED 0.24
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cccc2ccccc12
InChIKey: QPTGWITYTSXRJB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 282.32, ALogP 1.75, HBA 3, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): O=C(CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)NC12CC3CC(CC(C3)C1)C2
InChIKey: XWORIPUWULNBFL-NYHIWRMDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.56, ALogP 0.39, HBA 6, HBD 5, PSA 113.26, QED 0.37
Compound (SMILES): CC(=O)C1CCN(CCOc2ccn(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: VLUCTGXHNZESMM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 382.29, ALogP 3.86, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: HLAPBHGJHLAYSD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 356.25, ALogP 3.2, HBA 5, HBD 0, PSA 39.52, QED 0.82
Compound (SMILES): Cc1cc(OCCN2CCN(C)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: HZJLMGJUIYTSMU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 369.3, ALogP 3.11, HBA 5, HBD 0, PSA 33.53, QED 0.81
Compound (SMILES): CCOC(=O)N1CCN(CCOc2cc(C)n(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: QIDBLHIQPFHHSN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 427.33, ALogP 3.64, HBA 6, HBD 0, PSA 59.83, QED 0.7
Compound (SMILES): NNC(=O)c1ccc(N)cc1
InChIKey: WPBZMCGPFHZRHJ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human myeloperoxidase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 151.17, ALogP -0.13, HBA 3, HBD 3, PSA 81.14, QED 0.23
Compound (SMILES): Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3)nn3c2NC[C@@H](CO)C3)ccc1=O
InChIKey: LYHNSWOZRDSWLX-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.47, ALogP 3.24, HBA 7, HBD 2, PSA 84.97, QED 0.52
Compound (SMILES): C[C@@H]1CCCCN1CCCNCc1ccc(CNCCCN2CCCC[C@@H]2C)cc1.Cl
InChIKey: WRVNJYDAFWFMGM-HQPOOZHGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human recombinant CXCR4 expressed in CHO cells assessed as inhibition of SDF1a-induced electrical impedance by dielectric spectroscopic analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.68, ALogP 4.39, HBA 4, HBD 2, PSA 30.54, QED 0.5
Compound (SMILES): CCCC/C(=C\c1cccc(OCCc2ccccc2)c1OCCc1ccccc1)C(=O)O
InChIKey: ZRROTXMOLOPGME-XTCLZLMSSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 444.57, ALogP 6.59, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CCOC(=O)c1ncn2c1CN=C(c1ccc(C)cc1)c1ccccc1-2
InChIKey: WVKNAMPPTVCDER-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from human recombinant GABA-A alpha2beta2gamma2L receptor expressed in HEK293 cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 345.4, ALogP 3.71, HBA 5, HBD 0, PSA 56.48, QED 0.68
Compound (SMILES): CCOC(=O)c1ncn2c1CN=C(c1ccc(F)cc1)c1cc(F)ccc1-2
InChIKey: GJGYQBVUXZXJSO-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from human recombinant GABA-A alpha2beta2gamma2L receptor expressed in HEK293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 367.36, ALogP 3.68, HBA 5, HBD 0, PSA 56.48, QED 0.66
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SMDXCXGYILFFLE-XDIGFQIYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human GPR103 expressed in CHO cells co-expressing Galpha16 assessed as increase in intracellular calcium level measured for 2 mins by fluorimetry
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 830.95, ALogP -3.54, HBA 11, HBD 13, PSA 337.87, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN(Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YTJPUOQXHFYKMJ-YDPTYEFTSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human GPR103 expressed in CHO cells co-expressing Galpha16 assessed as increase in intracellular calcium level measured for 2 mins by fluorimetry
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 830.95, ALogP -3.24, HBA 11, HBD 12, PSA 329.08, QED 0.02
Compound (SMILES): N=C(N)NCCCN(CC(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN
InChIKey: YJAQVTAGTDIDNY-YDPTYEFTSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human GPR103 expressed in CHO cells co-expressing Galpha16 assessed as increase in intracellular calcium level measured for 2 mins by fluorimetry
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 830.95, ALogP -3.59, HBA 11, HBD 12, PSA 329.08, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)NN(CC(N)=O)Cc1ccccc1
InChIKey: KKWTXMDIBLYFBC-YDPTYEFTSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human GPR103 expressed in CHO cells co-expressing Galpha16 assessed as increase in intracellular calcium level measured for 2 mins by fluorimetry
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 830.95, ALogP -3.24, HBA 11, HBD 12, PSA 329.08, QED 0.02
Compound (SMILES): CCCN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN
InChIKey: VCYUFBCVIMTRMR-CUPIEXAXSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human GPR103 expressed in CHO cells co-expressing Galpha16 assessed as increase in intracellular calcium level measured for 2 mins by fluorimetry
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 843, ALogP -1.78, HBA 10, HBD 11, PSA 308.85, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN(CC(O)CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NWCRSZIJDPIRGJ-BEUIHVCQSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]26RFa from human GPR103 expressed in HEK293 cells incubated for 1 h by gamma counter based method
Measurement: IC50 = 1994 nM (pChEMBL 5.699999809265137)
Descriptors: MW 887.06, ALogP -3.01, HBA 12, HBD 12, PSA 309.46, QED 0.02
Compound (SMILES): COCCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: JXDMCBSKXVYKEG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by 33P minase hotspot assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 397.87, ALogP 3.99, HBA 6, HBD 3, PSA 88.17, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: ISYIJSJVYFOFPY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by 33P minase hotspot assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 374.85, ALogP 4.02, HBA 6, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): CC(=O)Nc1cccc(Nc2nccc(Nc3ccccc3Cl)n2)c1
InChIKey: XSPGWDVICYATDA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by 33P minase hotspot assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 353.81, ALogP 4.58, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): O=c1[nH]c2ccc(Nc3nccc(Nc4ccccc4Cl)n3)cc2[nH]1
InChIKey: IHHQKCHZXRIDLL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by 33P minase hotspot assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 352.79, ALogP 3.79, HBA 5, HBD 4, PSA 98.49, QED 0.45
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccccc3Cl)n2)ccc1C(=O)O
InChIKey: XWKGGYUMIFVAAX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by 33P minase hotspot assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 370.8, ALogP 4.32, HBA 6, HBD 3, PSA 96.37, QED 0.59
Compound (SMILES): Clc1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: SWLCIRDDAOKOHP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by 33P minase hotspot assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 381.87, ALogP 4.45, HBA 6, HBD 2, PSA 62.31, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: XNPFPPICVRIXSI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by 33P minase hotspot assay
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 375.84, ALogP 3.26, HBA 6, HBD 3, PSA 110, QED 0.63
Compound (SMILES): Fc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccccc1Cl
InChIKey: GGUACUDIPNNWFV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by 33P minase hotspot assay
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 399.86, ALogP 4.59, HBA 6, HBD 2, PSA 62.31, QED 0.65
Compound (SMILES): Fc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1ccccc1Cl
InChIKey: KIYUOKDYRVSOAT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by 33P minase hotspot assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.88, ALogP 4.59, HBA 6, HBD 2, PSA 62.31, QED 0.62
Compound (SMILES): O=C(NCCO)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: DFIKQTZUHIIMDU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by 33P minase hotspot assay
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 383.84, ALogP 3.34, HBA 6, HBD 4, PSA 99.17, QED 0.5
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
InChIKey: XSPXJYVALVHTAJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by 33P minase hotspot assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 357.78, ALogP 3.86, HBA 5, HBD 3, PSA 92.93, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
InChIKey: RAOIIZFWMFAGEK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by 33P minase hotspot assay
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 393.83, ALogP 3.4, HBA 6, HBD 3, PSA 110, QED 0.61
Compound (SMILES): Clc1ccccc1Nc1ccnc(Nc2ccc(-c3nnn[nH]3)cc2)n1
InChIKey: GADYBZMYJCZJLX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by 33P minase hotspot assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 364.8, ALogP 3.8, HBA 7, HBD 3, PSA 104.3, QED 0.49
Compound (SMILES): Fc1cnc(Nc2ccc(-c3nnn[nH]3)cc2)nc1Nc1ccccc1Cl
InChIKey: JGBVPRGLWQWHIG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by 33P minase hotspot assay
Measurement: IC50 = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 382.79, ALogP 3.94, HBA 7, HBD 3, PSA 104.3, QED 0.48
Compound (SMILES): Oc1cc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)ccc1-c1nnn[nH]1
InChIKey: UHSGZEJRMQHHSF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of autophosphorylation of Aurora A kinase at Thr288 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.79, ALogP 3.64, HBA 8, HBD 4, PSA 124.53, QED 0.4
Compound (SMILES): Clc1ccccc1Nc1nc(Nc2ccc(-c3nnn[nH]3)cc2)ncc1Cl
InChIKey: YQQWGLNBSUZDRG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by 33P minase hotspot assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 399.25, ALogP 4.45, HBA 7, HBD 3, PSA 104.3, QED 0.46
Compound (SMILES): O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
InChIKey: BLFRZPJRKJLHGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by 33P kinase hotspot assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 358.76, ALogP 4.45, HBA 5, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(Nc3ccccc3F)n2)cc1
InChIKey: DSRXYFSONVBAKS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Isothermal titration calorimetry (ITC): The binding of inhibitors to Aurora A kinase was analyzed with a MicroCal iTC200 titration calorimeter (GE Healthcare, Piscataway, N.J.). The protein was exchanged into 100 mM Na/K phosphate (pH 7.4) via PD-10 columns (GE Healthcare Lifesciences; Piscataway, N.J.). A total of 18 aliquots (2.2 uL each) of the protein solution (125 uM) were injected into 200 μL of the inhibitor solution (10 uM) at 25° C. The ITC cell mixture was constantly stirred at 1000 rpm and recorded for 120 seconds between injections. Heat generation due to dilution (blank) was determined in a separate experiment by diluting protein into buffer. The corrected heat values were fitted using a nonlinear least square curve-fitting algorithm (Microcal Origin 7.0) to obtain the stoichiometry (n), binding constant (Ka, Kd).
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 324.32, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1
InChIKey: QFNWNXOHCUAEBM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Isothermal titration calorimetry (ITC): The binding of inhibitors to Aurora A kinase was analyzed with a MicroCal iTC200 titration calorimeter (GE Healthcare, Piscataway, N.J.). The protein was exchanged into 100 mM Na/K phosphate (pH 7.4) via PD-10 columns (GE Healthcare Lifesciences; Piscataway, N.J.). A total of 18 aliquots (2.2 uL each) of the protein solution (125 uM) were injected into 200 μL of the inhibitor solution (10 uM) at 25° C. The ITC cell mixture was constantly stirred at 1000 rpm and recorded for 120 seconds between injections. Heat generation due to dilution (blank) was determined in a separate experiment by diluting protein into buffer. The corrected heat values were fitted using a nonlinear least square curve-fitting algorithm (Microcal Origin 7.0) to obtain the stoichiometry (n), binding constant (Ka, Kd).
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 374.32, ALogP 4.68, HBA 5, HBD 3, PSA 87.14, QED 0.6
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1
InChIKey: NCXZWZMYZVWHNN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Isothermal titration calorimetry (ITC): The binding of inhibitors to Aurora A kinase was analyzed with a MicroCal iTC200 titration calorimeter (GE Healthcare, Piscataway, N.J.). The protein was exchanged into 100 mM Na/K phosphate (pH 7.4) via PD-10 columns (GE Healthcare Lifesciences; Piscataway, N.J.). A total of 18 aliquots (2.2 uL each) of the protein solution (125 uM) were injected into 200 μL of the inhibitor solution (10 uM) at 25° C. The ITC cell mixture was constantly stirred at 1000 rpm and recorded for 120 seconds between injections. Heat generation due to dilution (blank) was determined in a separate experiment by diluting protein into buffer. The corrected heat values were fitted using a nonlinear least square curve-fitting algorithm (Microcal Origin 7.0) to obtain the stoichiometry (n), binding constant (Ka, Kd).
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 385.22, ALogP 4.42, HBA 5, HBD 3, PSA 87.14, QED 0.6
Compound (SMILES): N#Cc1ccccc1Nc1ccnc(Nc2ccc(C(=O)O)cc2)n1
InChIKey: MEKVNSMGVQRYJI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Isothermal titration calorimetry (ITC): The binding of inhibitors to Aurora A kinase was analyzed with a MicroCal iTC200 titration calorimeter (GE Healthcare, Piscataway, N.J.). The protein was exchanged into 100 mM Na/K phosphate (pH 7.4) via PD-10 columns (GE Healthcare Lifesciences; Piscataway, N.J.). A total of 18 aliquots (2.2 uL each) of the protein solution (125 uM) were injected into 200 μL of the inhibitor solution (10 uM) at 25° C. The ITC cell mixture was constantly stirred at 1000 rpm and recorded for 120 seconds between injections. Heat generation due to dilution (blank) was determined in a separate experiment by diluting protein into buffer. The corrected heat values were fitted using a nonlinear least square curve-fitting algorithm (Microcal Origin 7.0) to obtain the stoichiometry (n), binding constant (Ka, Kd).
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 331.34, ALogP 3.53, HBA 6, HBD 3, PSA 110.93, QED 0.66
Compound (SMILES): NC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: DKZGAIQFKXCKMJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by 33P minase hotspot assay
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.79, ALogP 3.72, HBA 5, HBD 3, PSA 92.93, QED 0.66
Compound (SMILES): C[C@@H]1CCCCN1CCCNCc1ccc(CNCCCN2CCCC[C@H]2C)cc1.Cl
InChIKey: WRVNJYDAFWFMGM-BNUOYOMZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human recombinant CXCR4 expressed in CHO cells assessed as inhibition of SDF1a-induced electrical impedance by dielectric spectroscopic analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 414.68, ALogP 4.39, HBA 4, HBD 2, PSA 30.54, QED 0.5
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c(C2CC2)c1C
InChIKey: JSNBZJXRGPKEHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 396.58, ALogP 4.92, HBA 3, HBD 1, PSA 51.1, QED 0.66
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c(-c2ccc(CC)cc2)c1C
InChIKey: LFOBVSANTUUHQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 460.66, ALogP 6.27, HBA 3, HBD 1, PSA 51.1, QED 0.47
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c(-c2ccncc2)c1C
InChIKey: ARGUCAOPWRLIDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 433.6, ALogP 5.11, HBA 4, HBD 1, PSA 63.99, QED 0.62
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c(I)c1C
InChIKey: GZNQWILOGYZACV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 482.41, ALogP 4.65, HBA 3, HBD 1, PSA 51.1, QED 0.47
Compound (SMILES): Cc1cc(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cn1CCCC(F)(F)F
InChIKey: JETYTZFLVSGSDN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 396.45, ALogP 4.2, HBA 3, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): Cc1cc(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cn1CC1CCOCC1
InChIKey: ZMKXHVXMIBUHKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 384.52, ALogP 3.28, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)cc1C
InChIKey: BWFHQUWTZYXJKW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 304.43, ALogP 3.41, HBA 3, HBD 1, PSA 51.1, QED 0.82
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)cc1C
InChIKey: BTWDWNAWMKULEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 384.56, ALogP 4.68, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CCCCCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c(=O)cc1C
InChIKey: AHCIYSVQHQBDEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 356.51, ALogP 3.9, HBA 3, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CCCCCn1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(=O)cc1C
InChIKey: QYTYCKLIPDRLNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 370.54, ALogP 4.29, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): CCCCCn1cc(C(=O)Nc2ccccc2)c(=O)cc1C(C)(C)C
InChIKey: QAILTYMAZIQAFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 340.47, ALogP 4.59, HBA 3, HBD 1, PSA 51.1, QED 0.78