lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1nnc(CCNC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)n1
InChIKey: WBQNJPBYOGNEQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using L-alpha-phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by Kinase Glo luminescence kinase assay
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 453.53, ALogP 2.03, HBA 9, HBD 2, PSA 131.76, QED 0.56
Compound (SMILES): COc1ccccc1/C=C/c1ccc(SC)cc1
InChIKey: XXFATDVGBODBIF-JXMROGBWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant CYP1B1 (unknown origin) expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by fluorescence spectrophotometric analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 256.37, ALogP 4.59, HBA 2, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): COc1cccc(/C=C/c2ccc(SC)cc2)c1
InChIKey: JTXKNDUHHPCMOX-VOTSOKGWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 256.37, ALogP 4.59, HBA 2, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): COc1ccc(/C=C/c2ccc(SC)cc2)cc1
InChIKey: IMVIEOQAHQYFHO-ONEGZZNKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 256.37, ALogP 4.59, HBA 2, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): COc1cccc(/C=C/c2ccc(SC)cc2)c1OC
InChIKey: RZSNGJCRQYZADQ-JXMROGBWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 286.4, ALogP 4.6, HBA 3, HBD 0, PSA 18.46, QED 0.59
Compound (SMILES): COc1ccc(/C=C/c2ccc(SC)cc2)c(OC)c1
InChIKey: SHXSOEOUJIGBKF-QPJJXVBHSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 286.4, ALogP 4.6, HBA 3, HBD 0, PSA 18.46, QED 0.59
Compound (SMILES): COc1ccc(OC)c(/C=C/c2ccc(SC)cc2)c1
InChIKey: QGHWGMTYOWUALR-QPJJXVBHSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 286.4, ALogP 4.6, HBA 3, HBD 0, PSA 18.46, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2ccc(SC)cc2)cc(OC)c1
InChIKey: JTIBLQQIMZLSDG-SNAWJCMRSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 286.4, ALogP 4.6, HBA 3, HBD 0, PSA 18.46, QED 0.59
Compound (SMILES): COc1ccc(/C=C/c2ccc(SC)cc2)c(OC)c1OC
InChIKey: KWNLJTCSUYYMAB-VMPITWQZSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 316.42, ALogP 4.6, HBA 4, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C/c1ccc(SC)cc1
InChIKey: DORXQBONJLBEDF-VMPITWQZSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 316.42, ALogP 4.6, HBA 4, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): COc1cc(OC)c(/C=C/c2ccc(SC)cc2)c(OC)c1
InChIKey: DJYDKBJJZKBFLB-JXMROGBWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 316.42, ALogP 4.6, HBA 4, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): CSc1ccc(/C=C/c2ccccc2Cl)cc1
InChIKey: SJHQDZJOSGZGGT-RMKNXTFCSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 260.79, ALogP 5.23, HBA 1, HBD 0, PSA 0, QED 0.54
Compound (SMILES): CCCCCCCC(=O)CCc1ccc(O)c(OC)c1
InChIKey: CZNLTCTYLMYLHL-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as enzyme-mediated metabolite formation using coumarin as substrate incubated for 5 mins followed by NADPH addition measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.39, ALogP 4.26, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: BWCCBKUPFRNBAM-LBPRGKRZSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of Ron
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 478.36, ALogP 4.82, HBA 6, HBD 2, PSA 95.06, QED 0.51
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VMNVUJVEHZEIDG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 326.35, ALogP 3.23, HBA 4, HBD 1, PSA 89.31, QED 0.5
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(F)cc1
InChIKey: XNPOFWWRLXGGEI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.35, ALogP 3.46, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: JKROEASKFSYUDV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.8, ALogP 3.98, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(Br)cc1
InChIKey: DKKPQUFSNQFNET-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.25, ALogP 4.09, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): COc1ccc(C(=O)NC(C(=O)c2ccc(C#N)cc2)C(C)C)cc1
InChIKey: MWEJPRYWFKNEQK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.39, ALogP 3.2, HBA 4, HBD 1, PSA 79.19, QED 0.82
Compound (SMILES): CC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)c1ccc(C#N)cc1
InChIKey: PHNSUXWWTIXLNZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.25, ALogP 4.5, HBA 3, HBD 1, PSA 69.96, QED 0.78
Compound (SMILES): CC(C)C(NC(=O)c1ccc(Cl)cc1F)C(=O)c1ccc(C#N)cc1
InChIKey: JGPICCTXSJGRDH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.8, ALogP 3.99, HBA 3, HBD 1, PSA 69.96, QED 0.82
Compound (SMILES): CC(C)C(NC(=O)c1cc(Cl)ccc1C(F)(F)F)C(=O)c1ccc(C#N)cc1
InChIKey: GDCSGNPQQSANAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 408.81, ALogP 4.87, HBA 3, HBD 1, PSA 69.96, QED 0.72
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1C(F)(F)F)C(=O)c1ccc(C#N)cc1
InChIKey: RFWQIWOJUKZICG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.36, ALogP 4.21, HBA 3, HBD 1, PSA 69.96, QED 0.8
Compound (SMILES): CC(C)C(NC(=O)c1cnoc1C(C)(C)C)C(=O)c1ccc(C#N)cc1
InChIKey: KUOPDXDRBGFUSS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.42, ALogP 3.48, HBA 5, HBD 1, PSA 95.99, QED 0.83
Compound (SMILES): Cc1noc(-c2ccccc2)c1C(=O)NC(C(=O)c1ccc(C#N)cc1)C(C)C
InChIKey: FUKPSYBHXMJTPH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.44, ALogP 4.16, HBA 5, HBD 1, PSA 95.99, QED 0.64
Compound (SMILES): Cc1noc(C(C)C)c1C(=O)NC(C(=O)c1ccc(C#N)cc1)C(C)C
InChIKey: UXGWCMBTDPTQJV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.42, ALogP 3.62, HBA 5, HBD 1, PSA 95.99, QED 0.8
Compound (SMILES): CC(C)C(NC(=O)c1cc2ccccc2n1C)C(=O)c1ccc(C#N)cc1
InChIKey: VPUPKQJXPYSPGR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.43, ALogP 3.69, HBA 4, HBD 1, PSA 74.89, QED 0.71
Compound (SMILES): CCCCCCCCCC(=O)NC(C(=O)c1ccc(C#N)cc1)C(C)C
InChIKey: JEZYRPUMEHJVEN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.51, ALogP 5.02, HBA 3, HBD 1, PSA 69.96, QED 0.42
Compound (SMILES): Cc1ccc(N2CC(c3nc(-c4cccc(Cl)c4)no3)CC2=O)cc1
InChIKey: DJZLJDGUYAGQIY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.81, ALogP 4.22, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): O=C1CC(c2nc(-c3cccc(Cl)c3)no2)CN1c1ccc(Cl)cc1
InChIKey: VMPDRJKDAILQAL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.23, ALogP 4.56, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): COc1ccc(N2CC(c3nc(-c4cccc(Cl)c4)no3)CC2=O)cc1
InChIKey: YPFJBDRTBYDSSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.81, ALogP 3.92, HBA 5, HBD 0, PSA 68.46, QED 0.7
Compound (SMILES): Cc1cccc(N2CC(c3nc(-c4cccc(Cl)c4)no3)CC2=O)c1
InChIKey: XTIBTHQFEFOGNS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 353.81, ALogP 4.22, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): O=C1CC(c2nc(-c3cccc(Cl)c3)no2)CN1c1cccc(Cl)c1
InChIKey: UOFQETXIPKMWEY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 374.23, ALogP 4.56, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): COc1cccc(N2CC(c3nc(-c4cccc(Cl)c4)no3)CC2=O)c1
InChIKey: QYQJPFJLNUYYCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.81, ALogP 3.92, HBA 5, HBD 0, PSA 68.46, QED 0.7
Compound (SMILES): Cc1ccccc1N1CC(c2nc(-c3cccc(Cl)c3)no2)CC1=O
InChIKey: DTAYUTKRKXGTFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 353.81, ALogP 4.22, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): O=C1CC(c2nc(-c3cccc(Cl)c3)no2)CN1c1ccccc1Cl
InChIKey: PDMFLZNGTOBPMC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 374.23, ALogP 4.56, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): O=C1CC(c2nc(-c3cccc(Cl)c3)no2)CN1c1ccccc1F
InChIKey: DAGKBVYRNZNXPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.77, ALogP 4.05, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): COc1ccccc1N1CC(c2nc(-c3cccc(Cl)c3)no2)CC1=O
InChIKey: IOJYPCUXRDVJDC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 369.81, ALogP 3.92, HBA 5, HBD 0, PSA 68.46, QED 0.7
Compound (SMILES): O=C1CC(c2nc(-c3cccc(Cl)c3)no2)CN1c1ccc(Cl)c(Cl)c1
InChIKey: YRTXJHRXGRMPOL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.67, ALogP 5.22, HBA 4, HBD 0, PSA 59.23, QED 0.6
Compound (SMILES): Cc1ccc(N2CC(c3nc(-c4cccc(Cl)c4)no3)CC2=O)cc1C
InChIKey: GXCPDQPSBLIMLF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.84, ALogP 4.53, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): CC(C)C(NC(=O)N1CCc2ccccc2C1)C(=O)c1ccc(C#N)cc1
InChIKey: ICZZSPAOWPLMSA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.45, ALogP 3.53, HBA 3, HBD 1, PSA 73.2, QED 0.85
Compound (SMILES): CC(C)C(NC(=O)N(C)C(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIKey: RAQSTFBWMXLVQS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 324.85, ALogP 3.99, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC(C)C(NC(=O)NC(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIKey: OPWGBOAEYGMIKX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.83, ALogP 3.65, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CC(C)C(NC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIKey: QNZKHXHWRNJPBD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.81, ALogP 4.07, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CC(C)C(NC(=O)OC(C)(C)C)C(=O)c1ccc(C#N)cc1
InChIKey: LZAWPGLJCUXQOP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.37, ALogP 3.29, HBA 4, HBD 1, PSA 79.19, QED 0.87
Compound (SMILES): CC(C)C(NC(=O)OC(C)(C)C)C(=O)c1ccc(C#N)c(F)c1
InChIKey: XOFOPCOUHWLPJL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.36, ALogP 3.43, HBA 4, HBD 1, PSA 79.19, QED 0.86
Compound (SMILES): CC(C)C(NC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)cn1
InChIKey: JYVPQGZHLMFNTN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.8, ALogP 3.47, HBA 4, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): CC(C)(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: OSRJLGOOPNGZRD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.83, ALogP 4.37, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C(NC(C(=O)c1ccc(Cl)cc1)C1CC1)c1ccccc1
InChIKey: JGBBKLTUEVDXPM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.78, ALogP 3.73, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3ncnc(NCc4ccccc4)c3c2)cc1
InChIKey: KPIQHODXSDMYLR-CMDGGOBGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 autophosphorylation Thr 1139 residue in human BT474 cells at 2 to 14 uM after 12 hrs by fluorescence assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 380.5, ALogP 5.48, HBA 4, HBD 1, PSA 41.05, QED 0.45
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)c2ccc3ccccc3c21.[Br-]
InChIKey: CBBLSBVDQYNXCW-ULSIHAOVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 1797.12
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21.[Br-]
InChIKey: CZVQGSJYSWESQC-IYXRSTFYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting
Measurement: Ki = 0.663 nM (pChEMBL 9.180000305175781)
Descriptors: MW 1211.45
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LAROZEWEPNAWMD-HAGHYFMRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting
Measurement: Ki = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 619.68, ALogP -3.13, HBA 9, HBD 11, PSA 290.95, QED 0.06
Compound (SMILES): N#Cc1ccc2nc(Nc3ccc(Oc4ncccc4C(F)(F)F)cc3)[nH]c2c1
InChIKey: GAHCTGQCJXQYNK-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta by Lance assay
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 395.34, ALogP 5.38, HBA 5, HBD 2, PSA 86.62, QED 0.48
Compound (SMILES): N#Cc1ccc2nc(Nc3ccc(Oc4ccccc4)cc3)[nH]c2c1
InChIKey: HRMBUBFDDLZSRF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta by Lance assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 326.36, ALogP 4.97, HBA 4, HBD 2, PSA 73.73, QED 0.56
Compound (SMILES): N#Cc1ccc2nc(Nc3ccc(-c4ccccc4)cc3)[nH]c2c1
InChIKey: PIAVBWNWDQQHHF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta by Lance assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 310.36, ALogP 4.85, HBA 3, HBD 2, PSA 64.5, QED 0.57
Compound (SMILES): N#Cc1ccc2nc(Nc3ccc(-c4cccnc4F)cc3)[nH]c2c1
InChIKey: VFAPMHXLINRCAL-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta by Lance assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 329.34, ALogP 4.38, HBA 4, HBD 2, PSA 77.39, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(Nc3nc4ccc(C#N)cc4[nH]3)cc2)cn1
InChIKey: XSJMTZYMCMZIQI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta by Lance assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 314.35, ALogP 3.58, HBA 5, HBD 2, PSA 82.32, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1
InChIKey: BQPYYTDDPDJCGA-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta by Lance assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 290.37, ALogP 4.48, HBA 3, HBD 2, PSA 64.5, QED 0.73
Compound (SMILES): Cc1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1
InChIKey: BTMILTGAEMVSJA-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta by Lance assay
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 248.29, ALogP 3.49, HBA 3, HBD 2, PSA 64.5, QED 0.73
Compound (SMILES): CC(C)(O)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1
InChIKey: GQWZYHWBIWTFGP-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta by Lance assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 292.34, ALogP 3.41, HBA 4, HBD 3, PSA 84.73, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)c(F)c1
InChIKey: IDYAWUDKLVDMOK-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1gamma2 expressed in HEK293 cells assessed as inhibition of LRP6 Thr1479 phosphorylation by immunoblotting
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 308.36, ALogP 4.61, HBA 3, HBD 2, PSA 64.5, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
InChIKey: QLMYDNKGKRQUED-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1gamma2 expressed in HEK293 cells assessed as inhibition of LRP6 Thr1479 phosphorylation by immunoblotting
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 310.36, ALogP 4.51, HBA 4, HBD 2, PSA 83.85, QED 0.55
Compound (SMILES): Cc1cc2nc(Nc3ccc(C(C)(C)C)cc3)[nH]c2cc1C#N
InChIKey: ZMODJJYUAHGGIS-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1gamma2 expressed in HEK293 cells assessed as inhibition of LRP6 Thr1479 phosphorylation by immunoblotting
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 304.4, ALogP 4.78, HBA 3, HBD 2, PSA 64.5, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3o2)cc1
InChIKey: RNEAYAHGULAXBV-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1gamma2 expressed in HEK293 cells assessed as inhibition of LRP6 Thr1479 phosphorylation by immunoblotting
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 291.35, ALogP 4.74, HBA 4, HBD 1, PSA 61.85, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3s2)cc1
InChIKey: RAPWJZSTWZACFT-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1gamma2 expressed in HEK293 cells assessed as inhibition of LRP6 Thr1479 phosphorylation by immunoblotting
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 307.42, ALogP 5.21, HBA 4, HBD 1, PSA 48.71, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(Nc2cn3cc(C#N)ccc3n2)cc1
InChIKey: OAKZCBWDPYHGBN-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1gamma2 expressed in HEK293 cells assessed as inhibition of LRP6 Thr1479 phosphorylation by immunoblotting
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 290.37, ALogP 4.25, HBA 4, HBD 1, PSA 53.12, QED 0.77
Compound (SMILES): CN(C)C(=O)Oc1ccc2ccccc2c1Br
InChIKey: LFIQVKLNAVCFNU-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 294.15, ALogP 3.66, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C(Oc1ccc2ccccc2c1Br)N1CCC1
InChIKey: OHYXLZXIFWCFIZ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.16, ALogP 3.81, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCCNC(=O)Oc1ccc2ccccc2c1Br
InChIKey: VSEYUALMNQZXOG-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 322.2, ALogP 4.49, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CC(C)NC(=O)Oc1ccc2ccccc2c1Br
InChIKey: GCBXSVPXIPEIOO-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.18, ALogP 4.1, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(NCc1ccccc1)Oc1ccc2ccccc2c1Br
InChIKey: OOPCPJKZTLSHKR-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 356.22, ALogP 4.89, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FHXBAFXQVZOILS-OETIFKLTSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicle from MRP1-expressing HeLa cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 513.7, ALogP 4.45, HBA 5, HBD 3, PSA 130, QED 0.41
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: MUOHJTRCBBDUOW-QXYWQCSFSA-N
Target: Solute carrier organic anion transporter family member 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P46720
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp1-expressing HeLa cells
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 448.51, ALogP 1.17, HBA 7, HBD 5, PSA 136.68, QED 0.46
Compound (SMILES): CNc1nc2c(Cc3cccnc3)c(C)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2s1
InChIKey: RJBKVKVYNJTHJS-DQSYDGHTSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 475.52, ALogP 1.21, HBA 10, HBD 5, PSA 154.26, QED 0.35
Compound (SMILES): O=C1OC(c2ccc(OS(=O)(=O)O)cc2)(c2ccc(OS(=O)(=O)O)cc2)c2c(Br)ccc(Br)c21
InChIKey: AANIYWVYGNJWIU-UHFFFAOYSA-N
Target: Organic anion transporter 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1U7
Assay: TP_TRANSPORTER: inhibition of Pravastatin uptake in Oat3-expressing LLC-PK1 cells
Measurement: Ki = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 636.25, ALogP 4.04, HBA 8, HBD 2, PSA 153.5, QED 0.3
Compound (SMILES): CCOC(=O)/C=C/c1ccc(O)cc1
InChIKey: ZOQCEVXVQCPESC-VMPITWQZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 192.21, ALogP 1.97, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HSNPMXROZIQAQD-FMXWRHKGSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicles from MRP4-expressing HEK-293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 563.78, ALogP 4.25, HBA 6, HBD 3, PSA 147.07, QED 0.35
Compound (SMILES): COc1cc(C(O)CNC(C)C)ccc1O
InChIKey: XXCCGRRUBBGZRE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75751
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.25 uM) in OCT3-expressing HEK293 cells
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 225.29, ALogP 1.43, HBA 4, HBD 3, PSA 61.72, QED 0.71
Compound (SMILES): Cc1nc(C)c(P2(=O)O[C@H](C)C[C@@H](C)O2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: PFKHLXIJSNUZDT-KAYWLYCHSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: TP_TRANSPORTER: inhibition of LTC4 uptake in membrane vesicles from MRP2-expressing LLC PK1 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 698.76, ALogP 6.87, HBA 10, HBD 0, PSA 124.34, QED 0.08
Compound (SMILES): CC(C)C(c1ccccc1)C(O)CC[N+]1(C)CCCCC1.[Br-]
InChIKey: CALMOSBYAPVNLT-UHFFFAOYSA-M
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: TP_TRANSPORTER: inhibition of TEA uptake in Xenopus laevis oocytes
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 290.47, ALogP 3.81, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): Cl.Cl.Cl.O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1
InChIKey: ZPFVQKPWGDRLHL-WITOOOCMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated drug resistance in human KBV cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM after 72 hrs by MTT assay (Rvb = 398.34 +/- 0.58 uM)
Measurement: IC50 = 12260 nM (pChEMBL 4.909999847412109)
Descriptors: MW 527.62, ALogP 5.21, HBA 5, HBD 1, PSA 48.83, QED 0.37
Compound (SMILES): CCCCC[N+](CCCCC)(CCCCC)CCCCC
InChIKey: GJSGYPDDPQRWPK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 50 uM) in OCT1-expressing MDCK cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 298.58, ALogP 6.56, HBA 0, HBD 0, PSA 0, QED 0.22
Compound (SMILES): C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3OC(C(=O)O)[C@@H](O)C(O)C3O)c(CCC(=O)O)c2C)NC1=O
InChIKey: ARBDURHEPGRPSR-XHVNDKKUSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in HepG2 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 760.8, ALogP 1.88, HBA 10, HBD 9, PSA 260.6, QED 0.13
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2.Cl
InChIKey: IQOJZZHRYSSFJM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 563.65, ALogP 5.56, HBA 6, HBD 2, PSA 92.89, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GLVWZDCWCRWVFM-KSRHSBLNSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70127
Assay: TP_TRANSPORTER: inhibition of Taurocholate uptake (Taurocholate: 1 uM) in membrane vesicles isolated from Bsep-expressing Sf9 cells
Measurement: IC50 = 67900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 579.78, ALogP 3.22, HBA 7, HBD 4, PSA 167.3, QED 0.3
Compound (SMILES): Cc1c(C)c2c(c(C)c1OS(=O)(=O)O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIKey: MTCJRDKAPLOLHD-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70127
Assay: TP_TRANSPORTER: inhibition of Taurocholate uptake (Taurocholate: 1 uM) in liver canalicular membrane vesicle from female rat
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 521.61, ALogP 3.85, HBA 8, HBD 2, PSA 128.23, QED 0.52
Compound (SMILES): CC[n+]1c(CC2C=C(C)N=C(c3ccccc3)N2C)ccc2ccccc21.[Cl-]
InChIKey: QOYNJNDPPQNAPL-UHFFFAOYSA-M
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of TEA uptake (in the presence of bicarbonate) (TEA: 20 uM) in OCT1-expressing HEK293 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.49, ALogP 4.35, HBA 2, HBD 0, PSA 19.48, QED 0.64
Compound (SMILES): CCC[N+](CCC)(CCC)CCC
InChIKey: OSBSFAARYOCBHB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 50 uM) in OCT1-expressing MDCK cells
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 186.36, ALogP 3.44, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@H](C)C(=O)N2CCCC[C@@H]2C(=O)N(C)[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C
InChIKey: UGWMRFXIOXUDPM-HKONDZHQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation (Calcein-AM: 0.25 uM) in MDR-CEM cells
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1182.51
Compound (SMILES): CN(CCCl)C1c2ccccc2-c2ccccc21
InChIKey: NERVJFDGDIPHLJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.25 uM) in OCT2-expressing HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 257.76, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIKey: OFQJHBJQVMZGHX-ULIFNZDWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: TP_TRANSPORTER: drug resistance(SN-38) in BCRP-expressing K562 cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 522.65, ALogP 7.48, HBA 5, HBD 0, PSA 64.84, QED 0.11
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCNCC1
InChIKey: WRYCMIFVXDQIKN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 0.025 uM) in MDR1-expressing LLC-PK1 cells
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 367.88, ALogP 3.96, HBA 4, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1
InChIKey: NSVFSAJIGAJDMR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Daunorubicin transepithelial transport (basal to apical), (-)-efonidipine (Daunorubicin: 0.035 uM) in MDR1-expressing LLC-PK1 cells
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 631.67, ALogP 7.3, HBA 9, HBD 1, PSA 120.24, QED 0.11
Compound (SMILES): COc1ccc(CCN(C)CCC[C@@]2(C#N)CCc3c2ccc(OC)c3OC)cc1OC
InChIKey: VLSLFQMGJUJBQJ-SANMLTNESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: drug resistance (paclitaxel) in MES-SA/DX5 cells
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 438.57, ALogP 4.38, HBA 6, HBD 0, PSA 63.95, QED 0.52
Compound (SMILES): COc1ccc(CCN(C)CCC[C@]2(C#N)CCc3c2ccc(OC)c3OC)cc1OC
InChIKey: VLSLFQMGJUJBQJ-AREMUKBSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: drug resistance (paclitaxel) in MES-SA/DX5 cells
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 438.57, ALogP 4.38, HBA 6, HBD 0, PSA 63.95, QED 0.52
Compound (SMILES): COc1ccc(CCN(C)CCCC2(C#N)CCc3c2ccc(OC)c3OC)cc1OC
InChIKey: VLSLFQMGJUJBQJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: drug resistance (paclitaxel) in MES-SA/DX5 cells
Measurement: IC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 438.57, ALogP 4.38, HBA 6, HBD 0, PSA 63.95, QED 0.52
Compound (SMILES): COc1ccc(CCNCCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: JBERDSXBGRTWOG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of LDS-751 efflux in NIH-3T3-G185 cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 470.61, ALogP 4.76, HBA 7, HBD 1, PSA 81.97, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1
InChIKey: QZVNQOLPLYWLHQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in Xenopus oocyte heterologically expressing alpha-1C subunit
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 505.57, ALogP 4.21, HBA 8, HBD 1, PSA 111.01, QED 0.34
Compound (SMILES): C[C@]12CC[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: GLONBVCUAVPJFV-PCDHEYSGSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicles from MRP4-expressing Sf9 cells
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 464.56, ALogP 1.8, HBA 7, HBD 4, PSA 133.52, QED 0.46
Compound (SMILES): CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIKey: JUFZNHUSCGNSBE-ULIFNZDWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: TP_TRANSPORTER: drug resistance(SN-38) in BCRP-expressing K562 cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 477.65, ALogP 7.58, HBA 3, HBD 0, PSA 21.7, QED 0.21
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@@H](c2ccccc2)N1
InChIKey: RUWCWTXHTOBJIA-NHCUHLMSSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Mus musculus
UniProt: P70172
Assay: TP_TRANSPORTER: inhibition of Taurocholate accumulation in ASBT-expressing HEK293 cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 357.52, ALogP 4.49, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cccc(O)c1
InChIKey: UHYWVEURSKDJJI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 using S-tetralol as substrate by fluorimetry
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 257.24, ALogP 2.34, HBA 3, HBD 3, PSA 86.63, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(O)c1
InChIKey: QRGCIJVRPSXXNA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 using S-tetralol as substrate by fluorimetry
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 291.69, ALogP 3, HBA 3, HBD 3, PSA 86.63, QED 0.81
Compound (SMILES): COc1cc(NC(=O)c2cccc(O)c2)c(C(=O)O)cc1OC
InChIKey: HJZFMYQOUXCRHT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 using S-tetralol as substrate by fluorimetry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 317.3, ALogP 2.36, HBA 5, HBD 3, PSA 105.09, QED 0.78
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cccc(O)c1
InChIKey: RLQDLAXIDYUFND-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 using S-tetralol as substrate by fluorimetry
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 302.24, ALogP 2.25, HBA 5, HBD 3, PSA 129.77, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(O)c1
InChIKey: NTURBAOVFJKLGD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 using S-tetralol as substrate by fluorimetry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 336.14, ALogP 3.11, HBA 3, HBD 3, PSA 86.63, QED 0.8
Compound (SMILES): CCCCOc1cc(C(=O)Nc2ccccc2C(=O)O)ccc1[N+](=O)[O-]
InChIKey: LPANIPHXDYNVBQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 using 1-acenaphthenol as substrate by spectrophotometry
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 358.35, ALogP 3.72, HBA 5, HBD 2, PSA 118.77, QED 0.42