lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: NKOLMPRQWCRNGF-PFQRDIBQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 500.6, ALogP 1.06, HBA 5, HBD 5, PSA 153.7, QED 0.34
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: OIEKPNQPBVLMCJ-ICBLRXDCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 516.6, ALogP 0.76, HBA 6, HBD 6, PSA 173.93, QED 0.28
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O
InChIKey: OCBKGBGVOOMENQ-WBYLZFDESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 539.63, ALogP 1.54, HBA 5, HBD 6, PSA 169.49, QED 0.28
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@@]2(CO)CC[C@@H]1C2
InChIKey: JHMDCTCOXQJTFX-JRKPZEMJSA-N
Target: Phosphatidylinositol 4-kinase type 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTU6
Assay: Inhibition of PI4K2A catalytic domain (unknown origin) assessed as enzyme residual activity incubated for 60 mins using ATP as substrate by ATP-Glo luminescent assay
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 259.31, ALogP 1.13, HBA 6, HBD 2, PSA 89.85, QED 0.84
Compound (SMILES): Cn1cccc1C(=O)N1CCn2cc(C(=O)NO)cc2C1
InChIKey: HXYDFXUSMZJLIU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells assessed as reduction in K40 hyperacetylation of alpha-tubulin incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 288.31, ALogP 0.6, HBA 5, HBD 2, PSA 79.5, QED 0.63
Compound (SMILES): Cn1c(C(=O)N2CCn3cc(C(=O)NO)cc3C2)cc(Cl)c1Cl
InChIKey: GPVDZHZKWSWTAW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells assessed as reduction in K40 hyperacetylation of alpha-tubulin incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 357.2, ALogP 1.91, HBA 5, HBD 2, PSA 79.5, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCn3cc(C(=O)NO)cc3C2)cc1
InChIKey: ZBYDKMSHGGWYID-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells assessed as reduction in K40 hyperacetylation of alpha-tubulin incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 315.33, ALogP 1.27, HBA 5, HBD 2, PSA 83.8, QED 0.66
Compound (SMILES): O=C(NO)c1cc2n(c1)CCN(C(=O)C1CCCCC1)C2
InChIKey: IRYNPILZVVOIKV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells assessed as reduction in K40 hyperacetylation of alpha-tubulin incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 291.35, ALogP 1.53, HBA 4, HBD 2, PSA 74.57, QED 0.64
Compound (SMILES): Cn1ccc2cc(C(=O)N3CCn4cc(C(=O)NO)cc4C3)ccc21
InChIKey: ZVYGMGIDIFWWGW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells assessed as reduction in K40 hyperacetylation of alpha-tubulin incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 338.37, ALogP 1.75, HBA 5, HBD 2, PSA 79.5, QED 0.55
Compound (SMILES): Cn1cccc1C(=O)N1CCn2nc(C(=O)NO)cc2C1
InChIKey: KMSICMDUXFRYHT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells assessed as reduction in K40 hyperacetylation of alpha-tubulin incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 289.3, ALogP 0, HBA 6, HBD 2, PSA 92.39, QED 0.6
Compound (SMILES): Cn1c(C(=O)N2CCn3nc(C(=O)NO)cc3C2)cc2ccccc21
InChIKey: ODOAGJBJOFXVAD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells assessed as reduction in K40 hyperacetylation of alpha-tubulin incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 339.36, ALogP 1.15, HBA 6, HBD 2, PSA 92.39, QED 0.54
Compound (SMILES): O=C(NO)c1cn2c(n1)CN(C(=O)c1ccc(-c3ccccc3)cc1)CC2
InChIKey: OGQGBQMGXFYPBR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells assessed as reduction in K40 hyperacetylation of alpha-tubulin incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 362.39, ALogP 2.33, HBA 5, HBD 2, PSA 87.46, QED 0.55
Compound (SMILES): COc1cc(C(=O)OCCN2CCN(CCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIKey: CERXKOFDWRFKLC-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54699
Assay: Inhibition of rat ENT2 expressed in rat H9c2 cells by cell-based 3H[5-]uridine uptake assay
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 562.62, ALogP 2.37, HBA 12, HBD 0, PSA 114.46, QED 0.31
Compound (SMILES): COc1cc(C(=O)OCCCN2CCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIKey: MOCOKCQYOSGWMM-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54699
Assay: Inhibition of rat ENT2 expressed in rat H9c2 cells by cell-based 3H[5-]uridine uptake assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 590.67, ALogP 3.15, HBA 12, HBD 0, PSA 114.46, QED 0.21
Compound (SMILES): COc1cc(C(=O)OCCCCN2CCN(CCCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIKey: FIYNXCXTJKFSCB-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54699
Assay: Inhibition of rat ENT2 expressed in rat H9c2 cells by cell-based 3H[5-]uridine uptake assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 618.72, ALogP 3.93, HBA 12, HBD 0, PSA 114.46, QED 0.18
Compound (SMILES): COc1cc(C(=O)OCCCCN2CC(C)N(CCCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2C)cc(OC)c1OC
InChIKey: SFVXRVCUUFTHRJ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54699
Assay: Inhibition of rat ENT2 expressed in rat H9c2 cells by cell-based 3H[5-]uridine uptake assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 646.78, ALogP 4.71, HBA 12, HBD 0, PSA 114.46, QED 0.17
Compound (SMILES): COc1nc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: IVHDOVLHZVPDCB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.4, ALogP 4.28, HBA 8, HBD 1, PSA 82.68, QED 0.46
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cn(C4CCOCC4)nc3C(N)=O)co2)ccn1.Cl
InChIKey: FGNHLIIFEDYNFZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.41, ALogP 1.94, HBA 8, HBD 2, PSA 138.16, QED 0.67
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3cn(C)nc3C(N)=O)n2)cn1
InChIKey: XTVOMCVEGADMQN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 325.33, ALogP 0.57, HBA 7, HBD 2, PSA 120.72, QED 0.73
Compound (SMILES): O=C(Nc1nc2ccc(CO)cc2[nH]1)c1cccc(Cn2nc(-c3cccnc3)ccc2=O)c1
InChIKey: SJQNLSWHMMJEKW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) by radiochemical assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 452.47, ALogP 2.97, HBA 7, HBD 3, PSA 125.79, QED 0.36
Compound (SMILES): CN(C)C(=O)Cc1ccc2nc(NC(=O)c3cccc(Cn4nc(-c5cccnc5)ccc4=O)c3)[nH]c2c1
InChIKey: GDTWJJTWBAUDNO-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) by radiochemical assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 507.55, ALogP 3.11, HBA 7, HBD 2, PSA 125.87, QED 0.35
Compound (SMILES): O=C1Nc2nc3ccccc3n2Cc2cc(ccc2O)-c2ccc(=O)n(n2)Cc2cccc1c2
InChIKey: GFCOIRMJYSQJJE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) by radiochemical assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 449.47, ALogP 3.63, HBA 7, HBD 2, PSA 102.04, QED 0.38
Compound (SMILES): O=C1Nc2nc3ccccc3n2CCn2cc(cn2)-c2ccc(=O)n(n2)Cc2cccc1c2
InChIKey: SFYDCYGYGAGMLV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) by radiochemical assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 437.46, ALogP 2.77, HBA 8, HBD 1, PSA 99.63, QED 0.4
Compound (SMILES): O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCCCc2cc(ccn2)-c2nc1cs2
InChIKey: LIEFOEBAUXOYCZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Biochemical Assay: The biochemical assay is in a AlphaScreen format. The kinase reaction is based on the IRAK-4 phosphorylation of a biotin labeled peptide. The phosphopeptide is incubated with anti-phosphothreonine antibody as well as streptavidin- and protein A-coated beads. Binding of the protein-A coated beads to the antibody and the streptavidin beads to the peptide, leads to an energy transfer from one bead to the other, ultimately producing a luminescent/fluorescent signal.Generally, the kinase reaction is carried out at 1 nM IRAK4, 1.6 μM peptide, 10 μM ATP in reaction buffer 50 mM Hepes, 60 mM NaCl, 5 mM MgCl2, 0.25 mM MnCl2, 2 mM DTT, 0.01% BSA, 0.01% Tween-20) for 3.5 h at RT.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 466.57, ALogP 3.46, HBA 8, HBD 2, PSA 111.03, QED 0.57
Compound (SMILES): NCC1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cc(O)cnc23)CC1
InChIKey: BNVZRFQNZWYPQH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 400.87, ALogP 2.52, HBA 7, HBD 3, PSA 108.78, QED 0.62
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cnc(N(C)CCN)nc12
InChIKey: BUJSZRICYLPWCM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin)
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 408.49, ALogP 2.9, HBA 8, HBD 2, PSA 106.26, QED 0.51
Compound (SMILES): CCN(CC)C(=O)c1cc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)ccn1
InChIKey: KDAHBPXUYBWRRA-JCNLHEQBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: sEH Assay: See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 512.96, ALogP 5.75, HBA 4, HBD 2, PSA 83.56, QED 0.49
Compound (SMILES): COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)cc1C
InChIKey: LYXGACOPHGGKEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 452.43, ALogP 4.23, HBA 3, HBD 0, PSA 49.85, QED 0.56
Compound (SMILES): COc1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)cc1C
InChIKey: LYXGACOPHGGKEX-VWLOTQADSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor assessed as inhibition of acetylcholine-induced calcium response
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.43, ALogP 4.23, HBA 3, HBD 0, PSA 49.85, QED 0.56
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc2cn[nH]c2c1
InChIKey: MPFUDUPAOWHBRQ-QPEQYQDCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using MFC substrate after 45 mins by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 261.28, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2cn[nH]c2c1
InChIKey: RJUIETDWZAGQNR-GUYCJALGSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition Assay: Aurora A inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 20 μM ATP and 12 nM Aurora A (Invitrogen cat #PV3612). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 275.31, ALogP 2.94, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@@H]2c1ccc2cn[nH]c2c1
InChIKey: RJUIETDWZAGQNR-DYVFJYSZSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat#A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat#03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat#30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-C1 pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat#9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat#1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat#T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 275.31, ALogP 2.94, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: BUMGKNPRCXMAGM-FVOFJUMPSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.44, ALogP 4.51, HBA 3, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: XMHCFCMVNKTYOH-ZBVNWKHZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using CEC substrate after 15 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.61, ALogP 4.27, HBA 6, HBD 2, PSA 86.38, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3cccnc3)n[nH]c2c1
InChIKey: SXAOLYUXAFWLCI-UXFRTJKQSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 378.44, ALogP 4.51, HBA 3, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cn1
InChIKey: OBBHEQWFNSGHCN-IQGZWHSZSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat#A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat#03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat#30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-C1 pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat#9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat#1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat#T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 392.46, ALogP 4.81, HBA 3, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)c(C)n1
InChIKey: HPJPZVODQVTPBB-PYEYBSRVSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in Escherichia coli incubated for 30 mins by ELISA method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 406.49, ALogP 5.12, HBA 3, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCCCC4)nc3)n[nH]c2c1
InChIKey: UKLKLYDMCXCYEN-JDGYGVNSSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat#A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat#03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat#30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-C1 pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat#9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat#1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat#T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 475.6, ALogP 5.49, HBA 4, HBD 2, PSA 73.91, QED 0.4
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCCCC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: LLWIMNNGCHBSEF-OTQKXZBHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using MFC substrate after 30 mins by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 505.62, ALogP 5.5, HBA 5, HBD 2, PSA 83.14, QED 0.36
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1
InChIKey: NZBZBQUHFXSFOR-VXPCJWDYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.54, ALogP 5.17, HBA 3, HBD 2, PSA 61.02, QED 0.46
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
InChIKey: DKVKUPRCFKTRIY-IRIFPNPLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC substrate after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.57, ALogP 5.18, HBA 4, HBD 2, PSA 70.25, QED 0.41
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC(F)F)cc45)ccc23)cc1
InChIKey: JILOKERUAWMFHD-ZYHKEOPXSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in Escherichia coli incubated for 30 mins by ELISA method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 500.55, ALogP 5.77, HBA 4, HBD 2, PSA 70.25, QED 0.34
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(F)cc45)ccc23)cc1
InChIKey: MXHNOOPFCLFDID-QADLAGKFSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat#A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat#03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat#30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-C1 pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat#9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat#1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat#T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 452.53, ALogP 5.31, HBA 3, HBD 2, PSA 61.02, QED 0.43
Compound (SMILES): CCc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
InChIKey: FEICYOZUBXMTLA-GMWMDPDHSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: Active PLK4 was purified from an E. coli expression system as an amino terminal GST fusion of residues 1-391 of human PLK4. The protein was purified from clarified cell extracts after induction at 15° C. overnight using glutathione sepharose, gel permeation chromatography, and ion exchange (Resource Q). The resulting protein was dephosphorylated with lambda phosphatase (NEB cat #P0753), and resolved from the phosphatase using gluthione sepharose. The dephosphorylated GST-PLK4 was stored in aliquots at −80° C. until use.PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat #A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat #03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat #30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-Cl pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat #9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat #1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat #T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 462.6, ALogP 5.73, HBA 3, HBD 2, PSA 61.02, QED 0.38
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCOCC4)cc3)n[nH]c2c1
InChIKey: RBNRSVPXZPBXCD-LUCHDKOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC substrate after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.58, ALogP 4.94, HBA 4, HBD 2, PSA 70.25, QED 0.43
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: RMGQWXVHWUUVLJ-DSUKGUNVSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 506.61, ALogP 4.95, HBA 5, HBD 2, PSA 79.48, QED 0.39
Compound (SMILES): O=C1Nc2ccc(F)cc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCOCC4)cc3)n[nH]c2c1
InChIKey: DQTLTCIEAKFGBZ-DNGGJULVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC substrate after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.57, ALogP 5.08, HBA 4, HBD 2, PSA 70.25, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: AHXHWEURVLCQAX-MDTIIALHSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat#A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat#03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat#30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-C1 pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat#9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat#1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat#T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 490.61, ALogP 5.25, HBA 4, HBD 2, PSA 70.25, QED 0.4
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4cc(F)c(CN5CCOCC5)c(F)c4)n[nH]c3c1)C(=O)N2
InChIKey: UZFYLZWGFGEELR-RQUXZYNKSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in Escherichia coli incubated for 30 mins by ELISA method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 542.59, ALogP 5.23, HBA 5, HBD 2, PSA 79.48, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1
InChIKey: GHVNNCGXWGZXJH-DAGBDIRBSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 489.62, ALogP 4.86, HBA 4, HBD 2, PSA 64.26, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCCC4)cc3)n[nH]c2c1
InChIKey: LYJJDILNOAREKN-SNTYCMLESA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat#A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat#03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat#30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-C1 pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat#9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat#1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat#T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 460.58, ALogP 5.71, HBA 3, HBD 2, PSA 61.02, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCCCC4)cc3)n[nH]c2c1
InChIKey: QRDCBCOPUDYBCB-CUQMHDSBSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 474.61, ALogP 6.1, HBA 3, HBD 2, PSA 61.02, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C(=O)CN(C)C)CC1
InChIKey: DADQYYJOCGTFOL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 590.09, ALogP 3.53, HBA 10, HBD 2, PSA 120.23, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C(=O)[C@H](C)N)CC1
InChIKey: WUPOJRLONGGROF-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 576.06, ALogP 3.32, HBA 10, HBD 3, PSA 143.01, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1
InChIKey: NBRHHKSETRXRCP-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 533.04, ALogP 4.46, HBA 9, HBD 2, PSA 99.92, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: IEPKZTQXMCCRFJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 521.03, ALogP 4.32, HBA 9, HBD 2, PSA 99.92, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC(N(C)C)C1
InChIKey: RFZOHHKCEHQQBE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 519.01, ALogP 4.07, HBA 9, HBD 2, PSA 99.92, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: ZYZAJOCFJDOSLF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 524.63, ALogP 4.38, HBA 9, HBD 2, PSA 111.34, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DCVITXJMCYHCFL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 534.06, ALogP 5.16, HBA 8, HBD 2, PSA 87.55, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SUPQPCQJBYPRPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 520.04, ALogP 5.15, HBA 7, HBD 3, PSA 98.41, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: FCHHBDZWKNCHCB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 513.65, ALogP 4.82, HBA 8, HBD 2, PSA 87.55, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: IQNVEOMHJHBNHC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 485.59, ALogP 4.5, HBA 7, HBD 3, PSA 98.41, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCNC
InChIKey: ZROCWKZRGJYPTG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 485.59, ALogP 4.17, HBA 8, HBD 3, PSA 96.34, QED 0.29
Compound (SMILES): CC1CC(=O)c2c3c(n(CCc4ccccc4)c2C1)-c1ccccc1C3=O
InChIKey: ZVASCVRKMXOAJR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki1 for inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 355.44, ALogP 4.71, HBA 3, HBD 0, PSA 39.07, QED 0.53
Compound (SMILES): O=C1CC(c2ccccc2)Cc2c1c1c(n2CCc2ccccc2)-c2ccccc2C1=O
InChIKey: TVWQJFUJHKJNOV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduction in mitoxantrone efflux after 30 mins by FACS method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 417.51, ALogP 5.85, HBA 3, HBD 0, PSA 39.07, QED 0.37
Compound (SMILES): COc1cccc(CCn2c3c(c4c2-c2ccccc2C4=O)C(=O)CCC3)c1
InChIKey: LOIVDCFVCNLNCO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 371.44, ALogP 4.47, HBA 4, HBD 0, PSA 48.3, QED 0.53
Compound (SMILES): CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)C(Cc1ccccc1)(Cc1ccccc1)CC2
InChIKey: MOHQOWFTKJLPON-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 459.59, ALogP 6.88, HBA 3, HBD 0, PSA 39.07, QED 0.29
Compound (SMILES): CCCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2cccnc21
InChIKey: JNRWWIZRCYYVFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 2314 nM (pChEMBL 5.639999866485596)
Descriptors: MW 341.46, ALogP 3.51, HBA 4, HBD 1, PSA 63.99, QED 0.91
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2cccnc21
InChIKey: BWRCKQFJHWQYMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 355.48, ALogP 3.9, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(CCO)c2=O)CC1
InChIKey: RWSHWYIQVOMVLL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 1.7, HBA 5, HBD 2, PSA 84.22, QED 0.89
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(CCCO)c2=O)CC1
InChIKey: MXKGVKJQVDAWMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.43, ALogP 2.09, HBA 5, HBD 2, PSA 84.22, QED 0.87
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(CCCCO)c2=O)CC1
InChIKey: TXLYAPSVJBMCRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.45, ALogP 2.48, HBA 5, HBD 2, PSA 84.22, QED 0.78
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(CCCCCO)c2=O)CC1
InChIKey: XELUMSNYGOKMID-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.48, ALogP 2.87, HBA 5, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(CCCCCCO)c2=O)CC1
InChIKey: NGDWQTRAACONLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 385.51, ALogP 3.26, HBA 5, HBD 2, PSA 84.22, QED 0.68
Compound (SMILES): CCOC(=O)CCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2cccnc21
InChIKey: HTUZGIOEZZLLCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 385.46, ALogP 2.66, HBA 6, HBD 1, PSA 90.29, QED 0.77
Compound (SMILES): CCOC(=O)CCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2cccnc21
InChIKey: QQLHCVLMFUXEJC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 399.49, ALogP 3.05, HBA 6, HBD 1, PSA 90.29, QED 0.72
Compound (SMILES): COC(=O)CCCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2cccnc21
InChIKey: BIVRSHYFJKMMJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 399.49, ALogP 3.05, HBA 6, HBD 1, PSA 90.29, QED 0.57
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(CCC(=O)O)c2=O)CC1
InChIKey: YQUWHIAXYNZEAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 1394 nM (pChEMBL 5.860000133514404)
Descriptors: MW 357.41, ALogP 2.18, HBA 5, HBD 2, PSA 101.29, QED 0.85
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(CCCC(=O)O)c2=O)CC1
InChIKey: MLNSDEROSCBNFA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 2466 nM (pChEMBL 5.610000133514404)
Descriptors: MW 371.44, ALogP 2.57, HBA 5, HBD 2, PSA 101.29, QED 0.81
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(CCCCC(=O)O)c2=O)CC1
InChIKey: KCPJRFQVOBFQRW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 1341 nM (pChEMBL 5.869999885559082)
Descriptors: MW 385.46, ALogP 2.96, HBA 5, HBD 2, PSA 101.29, QED 0.71
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(CCCCF)c2=O)CC1
InChIKey: DGODHYWQAXDKTG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 359.45, ALogP 3.45, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(CCCCCF)c2=O)CC1
InChIKey: WITSMXUOQNQBLT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 373.47, ALogP 3.84, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(CCCCCCF)c2=O)CC1
InChIKey: IJDIEWXYLHHPDE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 387.5, ALogP 4.23, HBA 4, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): CC1CCC(NC(=O)c2cc3cc(Br)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: OQDZSZKZKROAOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 472.36, ALogP 4.65, HBA 4, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cc3cc(Br)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: OQDZSZKZKROAOU-QUWSVYMGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 472.36, ALogP 4.65, HBA 4, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cc(Br)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: OQDZSZKZKROAOU-DHFPXDALSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 472.36, ALogP 4.65, HBA 4, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): CC1CCC(NC(=O)c2cc3cc(Br)cnc3n(CCN3CCOCC3)c2=O)CC1
InChIKey: FWNMCSJUCLCGGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 477.4, ALogP 2.8, HBA 6, HBD 1, PSA 76.46, QED 0.72
Compound (SMILES): COc1ccc(-c2cnc3c(c2)cc(C(=O)NC2CCC(C)CC2)c(=O)n3Cc2ccc(F)cc2)cc1
InChIKey: VLIMFZSMMDUNFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 3.83 nM (pChEMBL 8.420000076293945)
Descriptors: MW 499.59, ALogP 5.57, HBA 5, HBD 1, PSA 73.22, QED 0.38