lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: XIIOFHFUYBLOLW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit wildtype and V804M mutant RET kinase using CisBio's HTRF® KinEASE¿-TK assay technology. Briefly, N-terminal GST tagged recombinant human RET cytoplasmic domain (aa 658-end) from Eurofins (0.25 nM RET; Catalog No. 14-570M) or N-terminal GST tagged recombinant human V804M mutant RET cytoplasmic domain (aa 658-end) from Millipore (0.25 nM enzyme; Catalog No. 14-760) was incubated with 250 nM TK-substrate biotin (CisBio, part of Catalog No. 62TK0PEC) and 1 mM ATP along with test compound in a buffer consisting of 25 mM HEPES pH 7.4, 10 mM MgCl2, 0.01% Triton X-100, and 2% DMSO in a volume of 8 μL. Compounds were typically prepared in a threefold serial dilution in DMSO and added to the assay to give the appropriate final concentration. After a 30-minute incubation at 22° C., the reaction was quenched by adding 8 μL of quench solution containing 31.25 nM Sa-XL665 and 1×TK-ab-Cryptate in HTRF detection buffer (all from CisBio, part of Cat. No. 62TK0PEC). After a 1 hour incubation at 22° C., the extent of reaction was determined using a PerkinElmer EnVision multimode plate reader via HTRF dual wavelength detection, and the percent of control (POC) was calculated using a ratiometric emission factor. 100 POC was determined using no test compounds and 0 POC was determined using pre-quenched control reactions. The POC values were fit to a 4 parameter logistic curve, and the IC50 is defined as the concentration of inhibitor at which the POC equals 50 for the fitted curve.
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 525.61, ALogP 3.28, HBA 10, HBD 1, PSA 112.04, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3CCC[C@@H]3CCCC[C@H]32)cc1
InChIKey: GCFYEXIGUMACTD-SIKLNZKXSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using fluorogenic HDAC substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.71, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: JWJQXZNLFNMIHE-AHRODOEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG at -80 mV holding potential by automated Qpatch clamp assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 425.44, ALogP 3.18, HBA 7, HBD 2, PSA 102.49, QED 0.76
Compound (SMILES): COc1ccc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: YYPCMHMJIQOTMJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of PAR1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.86, ALogP 5.8, HBA 5, HBD 1, PSA 56.51, QED 0.39
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cn2)CC1
InChIKey: IKFBJNOEPLDTAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 387.89, ALogP 3.83, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccncc1
InChIKey: VFDVYUMIEWOVJX-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A1 catalytic domain (480 to 820 residues) (unknown origin) expressed in Escherichia coli BL21 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.48, ALogP 4.72, HBA 5, HBD 0, PSA 68.09, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(F)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SXEYAAMYAQFZGM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 555.6, ALogP 4.48, HBA 9, HBD 3, PSA 111.72, QED 0.22
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)cc1
InChIKey: QXVXBVRIVQJMHL-FOKLQQMPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 444.51, ALogP 1.46, HBA 6, HBD 2, PSA 131.16, QED 0.51
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
InChIKey: DFCWVDGZBOIYOG-FSRHSHDFSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of recombinant human C-terminal 10-His-tagged urokinase (M1 to L431 residues) expressed in mouse NS0 cells using Z-GGR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.22
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ZFSZIAIBGKCABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.96, ALogP 1.21, HBA 6, HBD 3, PSA 143.63, QED 0.55
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: UBNGBOPIZHLQTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 443.55, ALogP 2.71, HBA 6, HBD 2, PSA 114.08, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC1CNC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: TTWGDSSADVBNQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: GPCRScan assay: inhibition of 5-HT1B
Measurement: Ki = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 569.11, ALogP 6.22, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): Cc1nc(Nc2cccc(N3CCCC3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XOMFDZJQLSPGGV-INIZCTEOSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KB (unknown origin) assessed as reduction in substrate phosphorylation by FRET Adapta assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 551.69, ALogP 4.54, HBA 8, HBD 1, PSA 112.57, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Oc3ccc4c(c3)C(=O)N(Cc3ccccc3)c3cc(F)ccc3N4)cc2)CC1
InChIKey: ZPNTXOKOIHPCLI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R mutant (696 to 1022 residues) expressed in Sf21 insect cells by HTRF assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 508.6, ALogP 6.27, HBA 5, HBD 1, PSA 48.05, QED 0.34
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: XIIOFHFUYBLOLW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit wildtype and V804M mutant RET kinase using CisBio's HTRF® KinEASE¿-TK assay technology. Briefly, N-terminal GST tagged recombinant human RET cytoplasmic domain (aa 658-end) from Eurofins (0.25 nM RET; Catalog No. 14-570M) or N-terminal GST tagged recombinant human V804M mutant RET cytoplasmic domain (aa 658-end) from Millipore (0.25 nM enzyme; Catalog No. 14-760) was incubated with 250 nM TK-substrate biotin (CisBio, part of Catalog No. 62TK0PEC) and 1 mM ATP along with test compound in a buffer consisting of 25 mM HEPES pH 7.4, 10 mM MgCl2, 0.01% Triton X-100, and 2% DMSO in a volume of 8 μL. Compounds were typically prepared in a threefold serial dilution in DMSO and added to the assay to give the appropriate final concentration. After a 30-minute incubation at 22° C., the reaction was quenched by adding 8 μL of quench solution containing 31.25 nM Sa-XL665 and 1×TK-ab-Cryptate in HTRF detection buffer (all from CisBio, part of Cat. No. 62TK0PEC). After a 1 hour incubation at 22° C., the extent of reaction was determined using a PerkinElmer EnVision multimode plate reader via HTRF dual wavelength detection, and the percent of control (POC) was calculated using a ratiometric emission factor. 100 POC was determined using no test compounds and 0 POC was determined using pre-quenched control reactions. The POC values were fit to a 4 parameter logistic curve, and the IC50 is defined as the concentration of inhibitor at which the POC equals 50 for the fitted curve.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 525.61, ALogP 3.28, HBA 10, HBD 1, PSA 112.04, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3CCC[C@@H]3CCCC[C@H]32)cc1
InChIKey: GCFYEXIGUMACTD-SIKLNZKXSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using fluorogenic HDAC substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 364.49, ALogP 4.71, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: JWJQXZNLFNMIHE-AHRODOEDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using ethoxyresorufin as substrate incubated for 15 mins in presence of NADPH by fluorescence method
Measurement: IC50 >= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.44, ALogP 3.18, HBA 7, HBD 2, PSA 102.49, QED 0.76
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cn2)CC1
InChIKey: IKFBJNOEPLDTAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.89, ALogP 3.83, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccncc1
InChIKey: VFDVYUMIEWOVJX-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 catalytic domain (181 to 506 residues) (unknown origin) expressed in Escherichia coli BL21 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.48, ALogP 4.72, HBA 5, HBD 0, PSA 68.09, QED 0.39
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)cc1
InChIKey: QXVXBVRIVQJMHL-FOKLQQMPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 444.51, ALogP 1.46, HBA 6, HBD 2, PSA 131.16, QED 0.51
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
InChIKey: DFCWVDGZBOIYOG-FSRHSHDFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant human C-terminal 10-His-tagged factor Xa (L24 to K488 residues) expressed in baculovirus infected Sf21 insect cells using Mca-RPKPVE-Nval-WRK(Dnp)-NH2 as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 441.22
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ZFSZIAIBGKCABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.96, ALogP 1.21, HBA 6, HBD 3, PSA 143.63, QED 0.55
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: UBNGBOPIZHLQTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 443.55, ALogP 2.71, HBA 6, HBD 2, PSA 114.08, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC1CNC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: TTWGDSSADVBNQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: GPCRScan assay: inhibition of 5-HT1B
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 569.11, ALogP 6.22, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): Cc1nc(Nc2cccc(N3CCCC3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XOMFDZJQLSPGGV-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 551.69, ALogP 4.54, HBA 8, HBD 1, PSA 112.57, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Oc3ccc4c(c3)C(=O)N(Cc3ccccc3)c3cc(F)ccc3N4)cc2)CC1
InChIKey: ZPNTXOKOIHPCLI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR (696 to 1022 residues) expressed in Sf21 insect cells by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.6, ALogP 6.27, HBA 5, HBD 1, PSA 48.05, QED 0.34
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: XIIOFHFUYBLOLW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit wildtype and V804M mutant RET kinase using CisBio's HTRF® KinEASE¿-TK assay technology. Briefly, N-terminal GST tagged recombinant human RET cytoplasmic domain (aa 658-end) from Eurofins (0.25 nM RET; Catalog No. 14-570M) or N-terminal GST tagged recombinant human V804M mutant RET cytoplasmic domain (aa 658-end) from Millipore (0.25 nM enzyme; Catalog No. 14-760) was incubated with 250 nM TK-substrate biotin (CisBio, part of Catalog No. 62TK0PEC) and 1 mM ATP along with test compound in a buffer consisting of 25 mM HEPES pH 7.4, 10 mM MgCl2, 0.01% Triton X-100, and 2% DMSO in a volume of 8 μL. Compounds were typically prepared in a threefold serial dilution in DMSO and added to the assay to give the appropriate final concentration. After a 30-minute incubation at 22° C., the reaction was quenched by adding 8 μL of quench solution containing 31.25 nM Sa-XL665 and 1×TK-ab-Cryptate in HTRF detection buffer (all from CisBio, part of Cat. No. 62TK0PEC). After a 1 hour incubation at 22° C., the extent of reaction was determined using a PerkinElmer EnVision multimode plate reader via HTRF dual wavelength detection, and the percent of control (POC) was calculated using a ratiometric emission factor. 100 POC was determined using no test compounds and 0 POC was determined using pre-quenched control reactions. The POC values were fit to a 4 parameter logistic curve, and the IC50 is defined as the concentration of inhibitor at which the POC equals 50 for the fitted curve.
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 525.61, ALogP 3.28, HBA 10, HBD 1, PSA 112.04, QED 0.37
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: JWJQXZNLFNMIHE-AHRODOEDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate incubated for 15 mins in presence of NADPH by fluorescence method
Measurement: IC50 >= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.44, ALogP 3.18, HBA 7, HBD 2, PSA 102.49, QED 0.76
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cn2)CC1
InChIKey: IKFBJNOEPLDTAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 387.89, ALogP 3.83, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccncc1
InChIKey: VFDVYUMIEWOVJX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human Gal4-fused ER alpha expressed in 293FT cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.48, ALogP 4.72, HBA 5, HBD 0, PSA 68.09, QED 0.39
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)cc1
InChIKey: QXVXBVRIVQJMHL-FOKLQQMPSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 444.51, ALogP 1.46, HBA 6, HBD 2, PSA 131.16, QED 0.51
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
InChIKey: DFCWVDGZBOIYOG-FSRHSHDFSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay
Measurement: IC50 < 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 441.22
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ZFSZIAIBGKCABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 438.96, ALogP 1.21, HBA 6, HBD 3, PSA 143.63, QED 0.55
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: UBNGBOPIZHLQTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 443.55, ALogP 2.71, HBA 6, HBD 2, PSA 114.08, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC1CNC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: TTWGDSSADVBNQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: GPCRScan assay: inhibition of 5-HT1D
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 569.11, ALogP 6.22, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(Oc3ccc4c(c3)C(=O)N(Cc3ccccc3)c3cc(F)ccc3N4)cc2)CC1
InChIKey: ZPNTXOKOIHPCLI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: HTRF-Based EGFR Biochemical Assay: IC50 values were determined at both 1 μM and 1 mM ATP to identify both ATP competitive and non-competitive compounds. Hits were also counter-screened against wild type EGFR to evaluate the mutant selectivity. The HTRF-based screen was carried out using 1 μM ATP, and active compounds were counter-screened at 1 mM ATP and against wild type EGFR to identify those that were potentially non-ATP-competitive and mutant selective. This strategy identified several compounds of distinct chemical classes that were both selective for the L858R/T790M mutant over WT EGFR and relatively insensitive to ATP concentrations, suggesting an allosteric mechanism of action. HTRF-Based EGFR Biochemical Assays. EGFR biochemical assays were carried out using a homogeneous time-resolved fluorescence (HTRF) assay as described previously. The reaction mixtures contained 1 μM biotin-Lck-peptide substrate, wild type or mutant EGFR enzyme in reaction buffer (50 mM HEPES pH 7.1, 10 mM MgCl2, 0.01% BSA. 1 mM TCEP and 0.1 mM Na3VO4 at a final volume of 10 μL. Enzyme concentrations were adjusted to accommodate varying kinase activity and ATP concentrations (0.2-0.4 nM L858R/T790M; or 2-4 nM L858R, or 2-4 nM T790M, or 40 nM WT). All reactions were carried out at room temperature in white ProxiPlate 384-well Plus plates (PerkinElmer) and were quenched with 5 μL of 0.2 M EDTA at 60 min. Five μL per well of the detection reagent containing 2.5 ng PT66K (Cis-bio) and 0.05 μg SAXL (Prozyme) were added, and the plates were then incubated at room temperature for 1 hour and read with an EnVision plate reader.
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 508.6, ALogP 6.27, HBA 5, HBD 1, PSA 48.05, QED 0.34
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: XIIOFHFUYBLOLW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit wildtype and V804M mutant RET kinase using CisBio's HTRF® KinEASE¿-TK assay technology. Briefly, N-terminal GST tagged recombinant human RET cytoplasmic domain (aa 658-end) from Eurofins (0.25 nM RET; Catalog No. 14-570M) or N-terminal GST tagged recombinant human V804M mutant RET cytoplasmic domain (aa 658-end) from Millipore (0.25 nM enzyme; Catalog No. 14-760) was incubated with 250 nM TK-substrate biotin (CisBio, part of Catalog No. 62TK0PEC) and 1 mM ATP along with test compound in a buffer consisting of 25 mM HEPES pH 7.4, 10 mM MgCl2, 0.01% Triton X-100, and 2% DMSO in a volume of 8 μL. Compounds were typically prepared in a threefold serial dilution in DMSO and added to the assay to give the appropriate final concentration. After a 30-minute incubation at 22° C., the reaction was quenched by adding 8 μL of quench solution containing 31.25 nM Sa-XL665 and 1×TK-ab-Cryptate in HTRF detection buffer (all from CisBio, part of Cat. No. 62TK0PEC). After a 1 hour incubation at 22° C., the extent of reaction was determined using a PerkinElmer EnVision multimode plate reader via HTRF dual wavelength detection, and the percent of control (POC) was calculated using a ratiometric emission factor. 100 POC was determined using no test compounds and 0 POC was determined using pre-quenched control reactions. The POC values were fit to a 4 parameter logistic curve, and the IC50 is defined as the concentration of inhibitor at which the POC equals 50 for the fitted curve.
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 525.61, ALogP 3.28, HBA 10, HBD 1, PSA 112.04, QED 0.37
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: JWJQXZNLFNMIHE-AHRODOEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using terfenadine as substrate incubated for 15 mins in presence of NADPH by fluorescence method
Measurement: IC50 >= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.44, ALogP 3.18, HBA 7, HBD 2, PSA 102.49, QED 0.76
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cn2)CC1
InChIKey: IKFBJNOEPLDTAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5HT2C receptor by liquid scintillation counting
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 387.89, ALogP 3.83, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccncc1
InChIKey: VFDVYUMIEWOVJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant full-length human His-tagged ABL1 expressed in baculovirus expression system using Tyr2 peptide as substrate after 2 hrs by FRET-based Z-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 4.72, HBA 5, HBD 0, PSA 68.09, QED 0.39
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)cc1
InChIKey: QXVXBVRIVQJMHL-FOKLQQMPSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 444.51, ALogP 1.46, HBA 6, HBD 2, PSA 131.16, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ZFSZIAIBGKCABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 438.96, ALogP 1.21, HBA 6, HBD 3, PSA 143.63, QED 0.55
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: UBNGBOPIZHLQTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 443.55, ALogP 2.71, HBA 6, HBD 2, PSA 114.08, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC1CNC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: TTWGDSSADVBNQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: GPCRScan assay: inhibition of 5-HT1D
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 569.11, ALogP 6.22, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: XIIOFHFUYBLOLW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wildtype RET (unknown origin) in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 525.61, ALogP 3.28, HBA 10, HBD 1, PSA 112.04, QED 0.37
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: JWJQXZNLFNMIHE-AHRODOEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate incubated for 15 mins in presence of NADPH by fluorescence method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 425.44, ALogP 3.18, HBA 7, HBD 2, PSA 102.49, QED 0.76
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cn2)CC1
InChIKey: IKFBJNOEPLDTAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5HT2C receptor by liquid scintillation counting
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 387.89, ALogP 3.83, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccncc1
InChIKey: VFDVYUMIEWOVJX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal His/FALG-tagged HDAC1 expressed in Sf9 insect cells using acetylated peptide as susbtrate after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 4.72, HBA 5, HBD 0, PSA 68.09, QED 0.39
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)cc1
InChIKey: QXVXBVRIVQJMHL-FOKLQQMPSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 444.51, ALogP 1.46, HBA 6, HBD 2, PSA 131.16, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ZFSZIAIBGKCABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 438.96, ALogP 1.21, HBA 6, HBD 3, PSA 143.63, QED 0.55
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: UBNGBOPIZHLQTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 443.55, ALogP 2.71, HBA 6, HBD 2, PSA 114.08, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC1CNC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: TTWGDSSADVBNQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: GPCRScan assay: inhibition of 5-HT2A
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 569.11, ALogP 6.22, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: XIIOFHFUYBLOLW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) preincubated for 10 mins followed by substrate/ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.177 nM (pChEMBL 9.75)
Descriptors: MW 525.61, ALogP 3.28, HBA 10, HBD 1, PSA 112.04, QED 0.37
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: JWJQXZNLFNMIHE-AHRODOEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 15 mins in presence of NADPH by fluorescence method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 425.44, ALogP 3.18, HBA 7, HBD 2, PSA 102.49, QED 0.76
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cn2)CC1
InChIKey: IKFBJNOEPLDTAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 387.89, ALogP 3.83, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccncc1
InChIKey: VFDVYUMIEWOVJX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 expressed in Sf9 insect cells using acetylated peptide as susbtrate after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 4.72, HBA 5, HBD 0, PSA 68.09, QED 0.39
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)cc1
InChIKey: QXVXBVRIVQJMHL-FOKLQQMPSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 444.51, ALogP 1.46, HBA 6, HBD 2, PSA 131.16, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ZFSZIAIBGKCABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 438.96, ALogP 1.21, HBA 6, HBD 3, PSA 143.63, QED 0.55
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: UBNGBOPIZHLQTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 443.55, ALogP 2.71, HBA 6, HBD 2, PSA 114.08, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC1CNC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: TTWGDSSADVBNQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: GPCRScan assay: inhibition of 5-HT2A
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 569.11, ALogP 6.22, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: XIIOFHFUYBLOLW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 525.61, ALogP 3.28, HBA 10, HBD 1, PSA 112.04, QED 0.37
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: JWJQXZNLFNMIHE-AHRODOEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wildtype APP assessed as reduction in amyloid beta 42 level incubated for 18 hrs by sandwich AlphaLISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 425.44, ALogP 3.18, HBA 7, HBD 2, PSA 102.49, QED 0.76
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cn2)CC1
InChIKey: IKFBJNOEPLDTAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 387.89, ALogP 3.83, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccncc1
InChIKey: VFDVYUMIEWOVJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate after 15 mins by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.48, ALogP 4.72, HBA 5, HBD 0, PSA 68.09, QED 0.39
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)cc1
InChIKey: QXVXBVRIVQJMHL-FOKLQQMPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human CA9 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 444.51, ALogP 1.46, HBA 6, HBD 2, PSA 131.16, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ZFSZIAIBGKCABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 438.96, ALogP 1.21, HBA 6, HBD 3, PSA 143.63, QED 0.55
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: UBNGBOPIZHLQTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human CA9 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 443.55, ALogP 2.71, HBA 6, HBD 2, PSA 114.08, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC1CNC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: TTWGDSSADVBNQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 569.11, ALogP 6.22, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: XIIOFHFUYBLOLW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 525.61, ALogP 3.28, HBA 10, HBD 1, PSA 112.04, QED 0.37
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: JWJQXZNLFNMIHE-AHRODOEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H] JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillation counting analysis
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 425.44, ALogP 3.18, HBA 7, HBD 2, PSA 102.49, QED 0.76
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cn2)CC1
InChIKey: IKFBJNOEPLDTAT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT by liquid scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.89, ALogP 3.83, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccncc1
InChIKey: VFDVYUMIEWOVJX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate after 15 mins by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.48, ALogP 4.72, HBA 5, HBD 0, PSA 68.09, QED 0.39
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)cc1
InChIKey: QXVXBVRIVQJMHL-FOKLQQMPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human CA12 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 444.51, ALogP 1.46, HBA 6, HBD 2, PSA 131.16, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ZFSZIAIBGKCABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 438.96, ALogP 1.21, HBA 6, HBD 3, PSA 143.63, QED 0.55
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: UBNGBOPIZHLQTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human CA12 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 443.55, ALogP 2.71, HBA 6, HBD 2, PSA 114.08, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC1CNC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: TTWGDSSADVBNQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 569.11, ALogP 6.22, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: XIIOFHFUYBLOLW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 525.61, ALogP 3.28, HBA 10, HBD 1, PSA 112.04, QED 0.37
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: JWJQXZNLFNMIHE-AHRODOEDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Displacement of [3H] JNJ-962 from BACE2 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillation counting analysis
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 425.44, ALogP 3.18, HBA 7, HBD 2, PSA 102.49, QED 0.76
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cn2)CC1
InChIKey: IKFBJNOEPLDTAT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT by liquid scintillation counting
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 387.89, ALogP 3.83, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccncc1
InChIKey: VFDVYUMIEWOVJX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressd in CHO-hERG cells after 2.5 hrs by Rb+ efflux assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 432.48, ALogP 4.72, HBA 5, HBD 0, PSA 68.09, QED 0.39
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)cc1
InChIKey: QXVXBVRIVQJMHL-FOKLQQMPSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 444.51, ALogP 1.46, HBA 6, HBD 2, PSA 131.16, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ZFSZIAIBGKCABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 438.96, ALogP 1.21, HBA 6, HBD 3, PSA 143.63, QED 0.55
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: UBNGBOPIZHLQTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 443.55, ALogP 2.71, HBA 6, HBD 2, PSA 114.08, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC1CNC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: TTWGDSSADVBNQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: GPCRScan assay: inhibition of 5-HT2C
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 569.11, ALogP 6.22, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: XIIOFHFUYBLOLW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET G810R mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 244.1 nM (pChEMBL 6.610000133514404)
Descriptors: MW 525.61, ALogP 3.28, HBA 10, HBD 1, PSA 112.04, QED 0.37
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: JWJQXZNLFNMIHE-AHRODOEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 425.44, ALogP 3.18, HBA 7, HBD 2, PSA 102.49, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccncc1
InChIKey: VFDVYUMIEWOVJX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta ((unknown origin))
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.48, ALogP 4.72, HBA 5, HBD 0, PSA 68.09, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ZFSZIAIBGKCABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.01 nM (pChEMBL 11)
Descriptors: MW 438.96, ALogP 1.21, HBA 6, HBD 3, PSA 143.63, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC1CNC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: TTWGDSSADVBNQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: GPCRScan assay: inhibition of 5-HT2C
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 569.11, ALogP 6.22, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: XIIOFHFUYBLOLW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 525.61, ALogP 3.28, HBA 10, HBD 1, PSA 112.04, QED 0.37
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: JWJQXZNLFNMIHE-AHRODOEDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 425.44, ALogP 3.18, HBA 7, HBD 2, PSA 102.49, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccncc1
InChIKey: VFDVYUMIEWOVJX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 4.72, HBA 5, HBD 0, PSA 68.09, QED 0.39