lovingscience/chembl-v37-raw-activities huggingface dataset:
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: 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 464.57, ALogP 5.18, HBA 4, HBD 2, PSA 70.25, QED 0.41
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCOCC4)cc3)n[nH]c2c1
InChIKey: RBNRSVPXZPBXCD-LUCHDKOYSA-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 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: 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 4.95, HBA 5, HBD 2, PSA 79.48, QED 0.39
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 490.61, ALogP 5.25, HBA 4, HBD 2, PSA 70.25, QED 0.4
Compound (SMILES): CN1CCN(Cc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1
InChIKey: GHVNNCGXWGZXJH-DAGBDIRBSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
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(CN4CCCCC4)cc3)n[nH]c2c1
InChIKey: QRDCBCOPUDYBCB-CUQMHDSBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition Assay: The enzymatic activity of FLT3 was determined using the Z-Lyte assay kit from Invitrogen (Invitrogen cat #PV3191). The assay was performed using the recommended manufacturer's instructions with 117.5 uM ATP and 1 nM FLT3 (Invitrogen cat #PV3182). 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 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)cc1N(C)CCN(C)C
InChIKey: IEPKZTQXMCCRFJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: HER2 Exon 20 YVMA Insertion Mutation: A compound's ability in selectively inhibiting Her2 exon 20 YVMA insertion mutations can be assessed using Ba/F3 cells, a murine pro-B cell line, which have been transduced with Her2 Exon20 YVMA insertions. An expression vector, pLVX-IRES puro (Clontech) coding for human EGFR exon 20 insertions YVMA (A775_G776ins YVMA), was transfected into HEK293 cells by the Trans-Lentiviral ORF Packaging System (Thermo Scientific), to produce virus encoding EGFR exon 20 insertions. Ba/F3 (DSMZ) cells maintained in RPMI 1640 medium supplemented with 10% fetal bovine serum, 200 μM L-glutamine/200 μg/mL penicillin/200 μg/mL streptomycin (Life Technology) and 10 ng/mL IL-3 (R&D system), were infected by EGFR Exon20 virus and subsequently selected by puromycin (Life Technology) selection and IL-3 depletion. Ba/F3 cells expressing Her2 Exon20 YVMA insertions (named Ba/F3-Her2 Exon20 YVMA) can proliferate in the absence of IL-3. The anti-proliferative activity of compounds was determined as follows: BaF3-Her2 Exon20 YVMA cells seeded in 96 well plates (2500 cells/well) were treated with test compound (dissolved in DMSO) at a series of concentrations (4-fold dilution, top concentration: 10,000 nM). The plates were incubated for 72 h in a 37° C. incubator with 5% CO2, and the number of viable cells in each well were measured indirectly by CellTiter 96® Aqueous One Solution Cell Proliferation Assay (Promega; this assay is a colorimetric method for determining the number of viable cells through measurement of their metabolic activity by detection of enzymatic conversion of tetrazolium salts into blue formazan derivatives). Reagent (20 μL) was added into each well, and the plates were returned to the incubator for 2 h. The absorbance in each well was then measured at 490 nm using an Envision plate reader (Perkin Elmer). IC50 values were calculated by determining the concentration of compound required to decrease the MTS signal by 50% comparing to the DMSO control in best-fit curves using Microsoft XLfit software or Accelrys Pipeline Pilot.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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(-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: HER2 Exon 20 YVMA Insertion Mutation: A compound's ability in selectively inhibiting Her2 exon 20 YVMA insertion mutations can be assessed using Ba/F3 cells, a murine pro-B cell line, which have been transduced with Her2 Exon20 YVMA insertions. An expression vector, pLVX-IRES puro (Clontech) coding for human EGFR exon 20 insertions YVMA (A775_G776ins YVMA), was transfected into HEK293 cells by the Trans-Lentiviral ORF Packaging System (Thermo Scientific), to produce virus encoding EGFR exon 20 insertions. Ba/F3 (DSMZ) cells maintained in RPMI 1640 medium supplemented with 10% fetal bovine serum, 200 μM L-glutamine/200 μg/mL penicillin/200 μg/mL streptomycin (Life Technology) and 10 ng/mL IL-3 (R&D system), were infected by EGFR Exon20 virus and subsequently selected by puromycin (Life Technology) selection and IL-3 depletion. Ba/F3 cells expressing Her2 Exon20 YVMA insertions (named Ba/F3-Her2 Exon20 YVMA) can proliferate in the absence of IL-3. The anti-proliferative activity of compounds was determined as follows: BaF3-Her2 Exon20 YVMA cells seeded in 96 well plates (2500 cells/well) were treated with test compound (dissolved in DMSO) at a series of concentrations (4-fold dilution, top concentration: 10,000 nM). The plates were incubated for 72 h in a 37° C. incubator with 5% CO2, and the number of viable cells in each well were measured indirectly by CellTiter 96® Aqueous One Solution Cell Proliferation Assay (Promega; this assay is a colorimetric method for determining the number of viable cells through measurement of their metabolic activity by detection of enzymatic conversion of tetrazolium salts into blue formazan derivatives). Reagent (20 μL) was added into each well, and the plates were returned to the incubator for 2 h. The absorbance in each well was then measured at 490 nm using an Envision plate reader (Perkin Elmer). IC50 values were calculated by determining the concentration of compound required to decrease the MTS signal by 50% comparing to the DMSO control in best-fit curves using Microsoft XLfit software or Accelrys Pipeline Pilot.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 520.04, ALogP 5.15, HBA 7, HBD 3, PSA 98.41, QED 0.25
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 L858R/T790M mutant phosphorylation in human patient derived H1975 cells incubated for 3 hrs by ELISA method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
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: HER2 Exon 20 YVMA Insertion Mutation: A compound's ability in selectively inhibiting Her2 exon 20 YVMA insertion mutations can be assessed using Ba/F3 cells, a murine pro-B cell line, which have been transduced with Her2 Exon20 YVMA insertions. An expression vector, pLVX-IRES puro (Clontech) coding for human EGFR exon 20 insertions YVMA (A775_G776ins YVMA), was transfected into HEK293 cells by the Trans-Lentiviral ORF Packaging System (Thermo Scientific), to produce virus encoding EGFR exon 20 insertions. Ba/F3 (DSMZ) cells maintained in RPMI 1640 medium supplemented with 10% fetal bovine serum, 200 μM L-glutamine/200 μg/mL penicillin/200 μg/mL streptomycin (Life Technology) and 10 ng/mL IL-3 (R&D system), were infected by EGFR Exon20 virus and subsequently selected by puromycin (Life Technology) selection and IL-3 depletion. Ba/F3 cells expressing Her2 Exon20 YVMA insertions (named Ba/F3-Her2 Exon20 YVMA) can proliferate in the absence of IL-3. The anti-proliferative activity of compounds was determined as follows: BaF3-Her2 Exon20 YVMA cells seeded in 96 well plates (2500 cells/well) were treated with test compound (dissolved in DMSO) at a series of concentrations (4-fold dilution, top concentration: 10,000 nM). The plates were incubated for 72 h in a 37° C. incubator with 5% CO2, and the number of viable cells in each well were measured indirectly by CellTiter 96® Aqueous One Solution Cell Proliferation Assay (Promega; this assay is a colorimetric method for determining the number of viable cells through measurement of their metabolic activity by detection of enzymatic conversion of tetrazolium salts into blue formazan derivatives). Reagent (20 μL) was added into each well, and the plates were returned to the incubator for 2 h. The absorbance in each well was then measured at 490 nm using an Envision plate reader (Perkin Elmer). IC50 values were calculated by determining the concentration of compound required to decrease the MTS signal by 50% comparing to the DMSO control in best-fit curves using Microsoft XLfit software or Accelrys Pipeline Pilot.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 485.59, ALogP 4.17, HBA 8, HBD 3, PSA 96.34, QED 0.29
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: DEQANNDTNATYII-JDBXKHNRSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1019.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
InChIKey: ZTKCGLWIXHAITR-JIFWBGJESA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Compound was evaluated for aspartyl protease inhibition selectivity relative to Cathepsin E
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 812.02, ALogP 4.36, HBA 9, HBD 7, PSA 207.66, QED 0.06
Compound (SMILES): C[C@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: VPKHEHMSYIDIAS-OITFXKCUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity measured against [3H]CTOP binding to Opioid receptor mu 1 in rat brain using radioreceptor binding assays.
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: YOHHACNTFXDZSG-XHMWRUPGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity measured against [3H]CTOP (Opioid receptor mu 1) in rat brain using radioreceptor binding assays.
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 704.83, ALogP 1.58, HBA 11, HBD 7, PSA 243.09, QED 0.12
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: BLNPATOSLCUUSL-JSXRDJHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity was assessed in an guinea pig ileum (GPI) smooth muscle bioassay
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 560.7, ALogP 1.22, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): COc1ccc(-c2csc3c2[N+]2=CCC=C2C3[O-])cc1
InChIKey: RPFKYALJEUSADV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 283.35, ALogP 2.84, HBA 3, HBD 0, PSA 35.3, QED 0.79
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1
InChIKey: QEFJYMFUMVHTBR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 554.65, ALogP 3.4, HBA 7, HBD 2, PSA 138.05, QED 0.36
Compound (SMILES): Cn1cccc1C(=O)N1CCn2cc(C(=O)NO)cc2C1
InChIKey: HXYDFXUSMZJLIU-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length N-terminal GST-tagged human HDAC11 using Arg-His-Lys-Lys(Ac) substrate incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 288.31, ALogP 0.6, HBA 5, HBD 2, PSA 79.5, QED 0.63
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2cn[nH]c2c1
InChIKey: RJUIETDWZAGQNR-GUYCJALGSA-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 > 10000 nM (pChEMBL 5)
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: 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 378.44, ALogP 4.51, HBA 3, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3cccnc3)n[nH]c2c1
InChIKey: SXAOLYUXAFWLCI-UXFRTJKQSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.44, ALogP 4.51, HBA 3, HBD 2, PSA 70.67, QED 0.55
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 PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (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: 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 464.57, ALogP 5.18, HBA 4, HBD 2, PSA 70.25, QED 0.41
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCOCC4)cc3)n[nH]c2c1
InChIKey: RBNRSVPXZPBXCD-LUCHDKOYSA-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 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: 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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 506.61, ALogP 4.95, HBA 5, HBD 2, PSA 79.48, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1
InChIKey: GHVNNCGXWGZXJH-DAGBDIRBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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(CN4CCCCC4)cc3)n[nH]c2c1
InChIKey: QRDCBCOPUDYBCB-CUQMHDSBSA-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 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)cc1N(C)CCN(C)C
InChIKey: IEPKZTQXMCCRFJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 521.03, ALogP 4.32, HBA 9, HBD 2, PSA 99.92, QED 0.3
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 L858R mutant phosphorylation in human patient derived H3255 cells incubated for 3 hrs by ELISA method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: DEQANNDTNATYII-JDBXKHNRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 1019.26
Compound (SMILES): C[C@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: VPKHEHMSYIDIAS-OITFXKCUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory activity measured against [3H]CTOP binding to Opioid receptor mu 1 in rat brain using radioreceptor binding assays.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: BLNPATOSLCUUSL-JSXRDJHFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity was assessed in mouse vas deferens (MVD) smooth muscle bioassay
Measurement: IC50 = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 560.7, ALogP 1.22, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1
InChIKey: QEFJYMFUMVHTBR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 554.65, ALogP 3.4, HBA 7, HBD 2, PSA 138.05, QED 0.36
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2cn[nH]c2c1
InChIKey: RJUIETDWZAGQNR-GUYCJALGSA-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 PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (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): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3cccnc3)n[nH]c2c1
InChIKey: SXAOLYUXAFWLCI-UXFRTJKQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using AMMC substrate after 45 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.44, ALogP 4.51, HBA 3, HBD 2, PSA 70.67, QED 0.55
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 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 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(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: RMGQWXVHWUUVLJ-DSUKGUNVSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 506.61, ALogP 4.95, HBA 5, HBD 2, PSA 79.48, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1
InChIKey: GHVNNCGXWGZXJH-DAGBDIRBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 489.62, ALogP 4.86, HBA 4, HBD 2, PSA 64.26, QED 0.42
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 wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method
Measurement: IC50 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)c1cc(=O)[nH]c2ccccc12
InChIKey: COLHTAJZZCFZDN-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: Inhibition of recombinant APOBEC3G (unknown origin) expressed in HEK293 cells assessed as reduction in cytosine deaminase activity using 5'-6-FAM and 3'-TAMRA quench molecule tagged cytosine-containing single-stranded DNA substrate incubated for 2 hrs by fluorescence-based assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 349.38, ALogP 2.69, HBA 6, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): c1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: PQZOJXYSZWLDNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 336.4, ALogP 5.08, HBA 3, HBD 1, PSA 46.5, QED 0.5
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: IIENEOKAKZAFCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 354.39, ALogP 5.22, HBA 3, HBD 1, PSA 46.5, QED 0.48
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: AYJWEYGACPJTGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 370.84, ALogP 5.74, HBA 3, HBD 1, PSA 46.5, QED 0.44
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: OIURMUZLFZOZIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 366.42, ALogP 5.09, HBA 4, HBD 1, PSA 55.73, QED 0.48
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]c(C)c(C)c34)CC2)c1
InChIKey: RKAKGPYRNHXPDK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) by radiometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.57, ALogP 3.15, HBA 7, HBD 2, PSA 103.45, QED 0.54
Compound (SMILES): Cc1[nH]c2ncnc(N3CCC(CN(C)C)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c2c1C
InChIKey: PRNCXCNGOBQGGJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) by radiometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.61, ALogP 3.42, HBA 7, HBD 2, PSA 106.69, QED 0.54
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)CC1
InChIKey: KORKKQLDGMHNKO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPK8
Assay: Antagonist activity at mouse TRPV4 receptor expressed in HEK293 cells assessed as inhibition of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 500.5, ALogP 3.58, HBA 6, HBD 1, PSA 112.86, QED 0.48
Compound (SMILES): COc1nn(Cc2ccc(NC(=O)c3ccccc3)cc2)c(=O)o1
InChIKey: RNMXDOINOBDDHI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in COS7 cell membranes pre-incubated for 10 mins before [3H]-AEA substrate addition by liquid scintillation counting
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 325.32, ALogP 2.15, HBA 6, HBD 1, PSA 86.36, QED 0.78
Compound (SMILES): COc1nn(Cc2cccc(OCc3ccccc3)c2)c(=O)o1
InChIKey: ZZCFHWVVOIYUPY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in COS7 cell membranes pre-incubated for 10 mins before [3H]-AEA substrate addition by liquid scintillation counting
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 312.32, ALogP 2.47, HBA 6, HBD 0, PSA 66.49, QED 0.7
Compound (SMILES): COc1nn(Cc2ccc(OCc3ccccc3)cc2)c(=O)o1
InChIKey: FIJCLIUDXNOIRR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in COS7 cell membranes pre-incubated for 10 mins before [3H]-AEA substrate addition by liquid scintillation counting
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 312.32, ALogP 2.47, HBA 6, HBD 0, PSA 66.49, QED 0.7
Compound (SMILES): CN(C(=O)Oc1nsnc1N1CCOCC1)C1CCCCCCC1
InChIKey: WKSHMJCYWFOADB-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cells at 1 uM pre-incubated for 10 mins before 2-AG substrate addition followed by rapid 40 fold compound dilution measured after 30 mins by HPLC method
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 354.48, ALogP 2.92, HBA 7, HBD 0, PSA 67.79, QED 0.83
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)NCCc4cccc(F)c4)cc3C2)c1
InChIKey: XEIUUMULWZILRT-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of MGAT2 (unknown origin) assessed as effect on incorporation of [1-14C]decanoyl moiety into DAG using [1-14C]decanoyl-CoA and 1-decanoyl-rac-glycerol as substrates
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 468.55, ALogP 3.44, HBA 4, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1
InChIKey: GRXCLNMCJWKTAT-UHFFFAOYSA-N
Target: Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P26572
Assay: Inhibition of MGAT1 (unknown origin) assessed as effect on incorporation of [1-14C]decanoyl moiety into DAG using [1-14C]decanoyl-CoA and 2-oleoylglycerol as substrates
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 467.55, ALogP 2.9, HBA 7, HBD 1, PSA 106.42, QED 0.57
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCCOC5)n4)cc3C2)c1
InChIKey: YWLMZNHPPMZFAA-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of human MGAT3 expressed in HEK293 cells assessed as effect on incorporation of [1,3-14C] glycerol into TAG by TLC method in presence of DGAT1 inhibitor PF-04620110 and DGAT2 inhibitor PF-06424439
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 497.58, ALogP 2.52, HBA 8, HBD 1, PSA 115.65, QED 0.53
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CC(F)(F)C5)n4)cc3C2)c1
InChIKey: HDOWDUOKCODCGN-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of human MGAT3 expressed in HEK293 cells assessed as effect on incorporation of [1,3-14C] glycerol into TAG by TLC method in presence of DGAT1 inhibitor PF-04620110 and DGAT2 inhibitor PF-06424439
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 503.53, ALogP 3.14, HBA 7, HBD 1, PSA 106.42, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1
InChIKey: UMFITWUAMUVHJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 336.37, ALogP 0.72, HBA 5, HBD 4, PSA 129.72, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: BDKQEENATAIJAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 376.43, ALogP 1.55, HBA 5, HBD 1, PSA 98.93, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2)cc1
InChIKey: IPKFBGPSWRSLEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 348.38, ALogP 0.94, HBA 5, HBD 3, PSA 120.93, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIKey: WGTNOJQCRQOJEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 346.41, ALogP 1.54, HBA 4, HBD 1, PSA 89.7, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)ccc3C2)cc1
InChIKey: VUKZKNAWALGCHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 332.38, ALogP 1.24, HBA 4, HBD 2, PSA 100.7, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIKey: FNPLXMFGUKXYIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 316.38, ALogP 1.53, HBA 3, HBD 1, PSA 80.47, QED 0.91
Compound (SMILES): COc1ccc2c(c1)CCCN2C(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: QJELURSUJAZKKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 346.41, ALogP 1.94, HBA 4, HBD 1, PSA 89.7, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCCc3cc(O)ccc32)cc1
InChIKey: BOAVHKBRXIXQKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 332.38, ALogP 1.63, HBA 4, HBD 2, PSA 100.7, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: UVLCSZMJFKEEJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 316.38, ALogP 1.93, HBA 3, HBD 1, PSA 80.47, QED 0.92
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(-c3ccn4nccc4c3)nn2)CC1
InChIKey: JYBLRFDZVBZKOY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 417.52, ALogP 2.68, HBA 8, HBD 0, PSA 63.72, QED 0.46
Compound (SMILES): O=Cc1cnn2ccc(-n3cc(CCCN4CCN(c5cccc(Cl)c5Cl)CC4)nn3)cc12
InChIKey: CGJFUPKHNBCZFP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 484.39, ALogP 3.79, HBA 8, HBD 0, PSA 71.56, QED 0.37
Compound (SMILES): O=Cc1cnn2ccc(-n3cc(CCCCN4CCN(c5cccc(Cl)c5Cl)CC4)nn3)cc12
InChIKey: YMUDLHBKUTXRGL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 498.42, ALogP 4.18, HBA 8, HBD 0, PSA 71.56, QED 0.27
Compound (SMILES): O=Cc1cnn2ccc(-n3cc(CCN4CCN(c5cccc(Cl)c5Cl)CC4)nn3)cc12
InChIKey: CUAINFDJRFUIDT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 470.36, ALogP 3.4, HBA 8, HBD 0, PSA 71.56, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCc2cn(-c3ccn4ncc(C=O)c4c3)nn2)CC1
InChIKey: UHYDZQALANMGBP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 431.5, ALogP 2.1, HBA 9, HBD 0, PSA 80.79, QED 0.41
Compound (SMILES): Clc1cccc(N2CCN(CCc3cn(-c4ccn5nccc5c4)nn3)CC2)c1Cl
InChIKey: HMVJSLZLZZJKHU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 442.35, ALogP 3.59, HBA 7, HBD 0, PSA 54.49, QED 0.47
Compound (SMILES): Clc1cccc(N2CCN(CCCc3cn(-c4ccn5nccc5c4)nn3)CC2)c1Cl
InChIKey: ILRFVZOWNPFKOR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 456.38, ALogP 3.98, HBA 7, HBD 0, PSA 54.49, QED 0.44
Compound (SMILES): Clc1cccc(N2CCN(CCCCc3cn(-c4ccn5nccc5c4)nn3)CC2)c1Cl
InChIKey: XEJNCXFNKSUHHY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 470.41, ALogP 4.37, HBA 7, HBD 0, PSA 54.49, QED 0.38
Compound (SMILES): CCC(=O)N(CC1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: GNYXNORIRVJTAO-VQIWEWKSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 405.59, ALogP 4.68, HBA 3, HBD 1, PSA 49.57, QED 0.76
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2ccc3c(c2)CCC[C@@H]3O)CC1
InChIKey: FDNVARBCVAIKSE-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in electrically-stimulated guinea pig isolated ileum assessed as inhibition of muscle contraction
Measurement: IC50 = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 392.54, ALogP 4.46, HBA 3, HBD 1, PSA 43.78, QED 0.82
Compound (SMILES): CCC(=O)N(CC1CCN(Cc2ccc3c(c2)CCC[C@@H]3O)CC1)c1ccccc1
InChIKey: MTYYLZNJETVGMC-VWLOTQADSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 406.57, ALogP 4.71, HBA 3, HBD 1, PSA 43.78, QED 0.76
Compound (SMILES): CCC(=O)N(c1ccc(F)c(F)c1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1.O=C(O)C(F)(F)F
InChIKey: PHOLQTOCUNZALP-GJFSDDNBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 427.54, ALogP 4.71, HBA 3, HBD 1, PSA 49.57, QED 0.75
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1.O=C(O)C(F)(F)F
InChIKey: AHMIMHSFVOEQKB-GJFSDDNBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in electrically-stimulated guinea pig isolated ileum assessed as inhibition of muscle contraction
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 391.56, ALogP 4.43, HBA 3, HBD 1, PSA 49.57, QED 0.82
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1.O=C(O)C(F)(F)F
InChIKey: BGBWEUHFETUXPO-GJFSDDNBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 460.45, ALogP 5.74, HBA 3, HBD 1, PSA 49.57, QED 0.62
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(OC)c1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1.O=C(O)C(F)(F)F
InChIKey: BLUAULCZMUXBHI-GJFSDDNBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 456.03, ALogP 5.09, HBA 4, HBD 1, PSA 58.8, QED 0.66
Compound (SMILES): CCC(=O)N(CC1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1)c1ccccc1
InChIKey: PWUFZWNSZQVLFV-RUZDIDTESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H] DAMGO from human delta opioid receptor
Measurement: IC50 = 0.2754 nM (pChEMBL 9.5600004196167)
Descriptors: MW 405.59, ALogP 4.68, HBA 3, HBD 1, PSA 49.57, QED 0.76
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1
InChIKey: VBCZHLDOYLCXOK-XMMPIXPASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically stimulated muscle contraction
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.56, ALogP 4.43, HBA 3, HBD 1, PSA 49.57, QED 0.82