lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(O)cc1
InChIKey: ZOHYRKHVFIHGOF-VZBZSUMNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells after 4 hrs by Western blot analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 370.45, ALogP 5.86, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIKey: PAAUSJRJCJHNJT-LVMHYTKUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 394.47, ALogP 6.03, HBA 2, HBD 2, PSA 65.98, QED 0.31
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2
InChIKey: GNMUEVRJHCWKTO-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 492, ALogP 5.53, HBA 7, HBD 2, PSA 92.4, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccncc12
InChIKey: NCPRCNJIGPDNGS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 1644 nM (pChEMBL 5.78000020980835)
Descriptors: MW 293.33, ALogP 4, HBA 4, HBD 1, PSA 63.94, QED 0.61
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(Cl)c12
InChIKey: HQWHFYOMOHBRTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 327.77, ALogP 4.65, HBA 4, HBD 1, PSA 63.94, QED 0.54
Compound (SMILES): CCc1noc(C)c1-c1cc2[nH]c3ccnc(Cl)c3c2cc1OC
InChIKey: YGKMNXJMNMMORF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to determine binding affinities of representative compounds to both BD1 and BD2 of BRD2, BRD3, and BRD4 proteins. Equilibrium dissociation constants (Id) values of Cpd. No. 350 to these six proteins were determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Serial dilutions of testing protein were mixed with Cpd. No. 350 to a final volume of 200 μl in the assay buffer. In order to achieve large dynamic rages, particularly for BD1 bromodomains, 100 mM phosphate buffer (pH=6.5, 0.01% Triton X-100 (Sigma, 282103) being added right before assays) was used as the assay buffer. Final Cpd. No. 350 concentration was 1.5 nM for all proteins. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, round-bottom plates (Thermo Scientific, Waltham, Mass.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd values of Cpd. No. 350, which were calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), are 2.0, 2.2, 6.5, 0.6, 5.5, and 3.0 nM to BRD2 BD1 and 2, BRD3 BD1 and 2, and BDR4 BD1 and 2, respectively.
Measurement: Ki = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 341.8, ALogP 4.9, HBA 4, HBD 1, PSA 63.94, QED 0.54
Compound (SMILES): CCc1onc(C)c1-c1cc2[nH]c3ccnc(Cl)c3c2cc1OC
InChIKey: COGXANVMWYYUMM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 2814 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.8, ALogP 4.9, HBA 4, HBD 1, PSA 63.94, QED 0.54
Compound (SMILES): CCc1noc(CC)c1-c1cc2[nH]c3ccnc(Cl)c3c2cc1OC
InChIKey: CKQYQLKQWQCCMP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to determine binding affinities of representative compounds to both BD1 and BD2 of BRD2, BRD3, and BRD4 proteins. Equilibrium dissociation constants (Id) values of Cpd. No. 350 to these six proteins were determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Serial dilutions of testing protein were mixed with Cpd. No. 350 to a final volume of 200 μl in the assay buffer. In order to achieve large dynamic rages, particularly for BD1 bromodomains, 100 mM phosphate buffer (pH=6.5, 0.01% Triton X-100 (Sigma, 282103) being added right before assays) was used as the assay buffer. Final Cpd. No. 350 concentration was 1.5 nM for all proteins. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, round-bottom plates (Thermo Scientific, Waltham, Mass.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd values of Cpd. No. 350, which were calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), are 2.0, 2.2, 6.5, 0.6, 5.5, and 3.0 nM to BRD2 BD1 and 2, BRD3 BD1 and 2, and BDR4 BD1 and 2, respectively.
Measurement: Ki = 8322 nM (pChEMBL 5.079999923706055)
Descriptors: MW 355.83, ALogP 5.16, HBA 4, HBD 1, PSA 63.94, QED 0.51
Compound (SMILES): COc1cc2c(cc1-c1c(C)n[nH]c1C)[nH]c1ccnc(Cl)c12
InChIKey: QGSWOCCDAUKNAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 1726 nM (pChEMBL 5.760000228881836)
Descriptors: MW 326.79, ALogP 4.39, HBA 3, HBD 2, PSA 66.59, QED 0.54
Compound (SMILES): COc1cc2c(cc1-c1c(C)nn(C)c1C)[nH]c1ccnc(Cl)c12
InChIKey: LVQHGMXOYRNRQU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to determine binding affinities of representative compounds to both BD1 and BD2 of BRD2, BRD3, and BRD4 proteins. Equilibrium dissociation constants (Id) values of Cpd. No. 350 to these six proteins were determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Serial dilutions of testing protein were mixed with Cpd. No. 350 to a final volume of 200 μl in the assay buffer. In order to achieve large dynamic rages, particularly for BD1 bromodomains, 100 mM phosphate buffer (pH=6.5, 0.01% Triton X-100 (Sigma, 282103) being added right before assays) was used as the assay buffer. Final Cpd. No. 350 concentration was 1.5 nM for all proteins. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, round-bottom plates (Thermo Scientific, Waltham, Mass.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd values of Cpd. No. 350, which were calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), are 2.0, 2.2, 6.5, 0.6, 5.5, and 3.0 nM to BRD2 BD1 and 2, BRD3 BD1 and 2, and BDR4 BD1 and 2, respectively.
Measurement: Ki = 2837 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.81, ALogP 4.4, HBA 4, HBD 1, PSA 55.73, QED 0.55
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)noc3C)c12
InChIKey: ZBKQIKDKLUJFMK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 388.43, ALogP 5.27, HBA 6, HBD 1, PSA 89.97, QED 0.45
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)n[nH]c3C)c12
InChIKey: VVRZMYLMDPVHTL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 98.8 nM (pChEMBL 7)
Descriptors: MW 387.44, ALogP 5, HBA 5, HBD 2, PSA 92.62, QED 0.45
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3cn[nH]c3)c12
InChIKey: XJIIOIPLGWEZJR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: FP Competitive Binding Assay (BRD-1F): The FAM labeled fluorescent probe (BRD-1F) was synthesized based on a known small-molecule BET bromodomain inhibitor. Kd values of BRD-1F to these three proteins were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Corning 384 well flat bottom black plates (Corning Life Science). Serial dilutions of testing protein were mixed with BRD-1F to a final volume of 80 μl in the assay buffer (100 mM potassium phosphate, pH 7.5, 100 μg/ml bovine γ-globulin, 0.02% sodium azide, Invitrogen, with 0.01% Triton X-100 and 2.5% Ethylene Glycol). Final BRD-1F concentration was 5 nM. Plates were incubated at room temperature for 1-2 hours with gentle shaking to assure equilibrium. The polarization values in millipolarization units (mP) were measured at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Equilibrium dissociation constants (Kd) were then calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 5.0 software (Graphpad Software, San Diego, Calif.).
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.39, ALogP 4.39, HBA 5, HBD 2, PSA 92.62, QED 0.5
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)nn(C)c3C)c12
InChIKey: SDJOVLUEILKTJF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 401.47, ALogP 5.01, HBA 6, HBD 1, PSA 81.76, QED 0.46
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)nn(-c4ccccc4)c3C)c12
InChIKey: KBURYWYOIOYLEJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 463.54, ALogP 6.47, HBA 6, HBD 1, PSA 81.76, QED 0.32
Compound (SMILES): CCc1n[nH]c(CC)c1-c1nccc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIKey: XOEVAYXDSJABMS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 415.5, ALogP 5.51, HBA 5, HBD 2, PSA 92.62, QED 0.39
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C4CC4)n[nH]c3C)c12
InChIKey: WHDUHJYPRJXLGF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 413.48, ALogP 5.57, HBA 5, HBD 2, PSA 92.62, QED 0.4
Compound (SMILES): CCc1[nH]nc(-c2ccccc2)c1-c1nccc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIKey: HSYFXAZMBHUTJZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.54, ALogP 6.62, HBA 5, HBD 2, PSA 92.62, QED 0.3
Compound (SMILES): CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C
InChIKey: MARJTHQRTDYWGB-HPIYHLJDSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins in presence of 1% human serum albumin by microtiter plate reader based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 478.68, ALogP 3.54, HBA 4, HBD 5, PSA 133.55, QED 0.29
Compound (SMILES): CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C.Cl
InChIKey: ZZFWSQSQNZHVSP-TWPACSSBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.68, ALogP 3.54, HBA 4, HBD 5, PSA 133.55, QED 0.29
Compound (SMILES): CCN(CCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: LHGFBGVOLWJYNC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 533.62, ALogP 5.79, HBA 8, HBD 0, PSA 79.6, QED 0.2
Compound (SMILES): COc1cc2oc(-c3ccc(OCCCCN(C)Cc4ccccc4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: OJHNAGYEVNHLIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 503.6, ALogP 5.78, HBA 7, HBD 0, PSA 70.37, QED 0.23
Compound (SMILES): CCN(CCCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1
InChIKey: LBEVTNNIHCJLJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 517.62, ALogP 6.17, HBA 7, HBD 0, PSA 70.37, QED 0.2
Compound (SMILES): COc1ccccc1CN(C)CCCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
InChIKey: DJLLGHHQTWRGFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 533.62, ALogP 5.79, HBA 8, HBD 0, PSA 79.6, QED 0.2
Compound (SMILES): CCN(CCCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: UZWFCPNNTSFTBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 547.65, ALogP 6.18, HBA 8, HBD 0, PSA 79.6, QED 0.17
Compound (SMILES): CCN(CCCCCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: BAAFVMSZJXOGGZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 575.7, ALogP 6.96, HBA 8, HBD 0, PSA 79.6, QED 0.13
Compound (SMILES): CCN(CCCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: TUCZTPCHFSWZTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 519.59, ALogP 5.48, HBA 8, HBD 1, PSA 90.6, QED 0.25
Compound (SMILES): CCN(CCCCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: QBYCNPOCPXMJCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 533.62, ALogP 5.87, HBA 8, HBD 1, PSA 90.6, QED 0.21
Compound (SMILES): CCN(CCCCCCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: WXZMHKXBHLIMJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 561.68, ALogP 6.65, HBA 8, HBD 1, PSA 90.6, QED 0.16
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4)cc3)N=C2c2ccccc2)c1
InChIKey: RNCDXUWRSOYPPS-USHMODERSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 503.56, ALogP 5.55, HBA 5, HBD 1, PSA 80.23, QED 0.32
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4C)cc3)N=C2c2ccccc2)c1
InChIKey: NNBCWTGHLOCLJZ-CEUNXORHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 517.59, ALogP 5.86, HBA 5, HBD 1, PSA 80.23, QED 0.3
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)N=C2c2ccccc2)c1
InChIKey: IHUXBTPTPDXDMS-CEUNXORHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 517.59, ALogP 5.86, HBA 5, HBD 1, PSA 80.23, QED 0.3
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)N=C2c2ccccc2)c1
InChIKey: SEMPYBYEGODUIH-CEUNXORHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 517.59, ALogP 5.86, HBA 5, HBD 1, PSA 80.23, QED 0.3
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4OC)cc3)N=C2c2ccccc2)c1
InChIKey: GHIJXLVCDAEAPH-USHMODERSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 533.58, ALogP 5.56, HBA 6, HBD 1, PSA 89.46, QED 0.28
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCCc2nc(-c3ccccn3)no2)C(=O)N1
InChIKey: VEVDSJNRSJPWSK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of hexa-histidine tagged recombinant tankyrase 1 biotinylated catalytic domain (amino acids 1106 to 1325) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 406.4, ALogP 1.55, HBA 7, HBD 2, PSA 130.32, QED 0.63
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCc2ccc(-n3cccn3)cc2)C(=O)N1
InChIKey: OWLIGWULYLQYLA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of hexa-histidine tagged recombinant tankyrase 1 biotinylated catalytic domain (amino acids 1106 to 1325) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 389.42, ALogP 2.25, HBA 5, HBD 2, PSA 96.33, QED 0.7
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCCc2ccc(Cl)cc2Cl)C(=O)N1
InChIKey: HHQJCXWKFODTFE-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length PARP10 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.27, ALogP 3.41, HBA 3, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCCc2ccc(Br)cc2)C(=O)N1
InChIKey: RWQZTEJSVHLLQJ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length PARP10 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.27, ALogP 2.87, HBA 3, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCCc2ccc(Cl)cc2)C(=O)N1
InChIKey: DITDXEHAIUQRTK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length PARP10 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.82, ALogP 2.76, HBA 3, HBD 2, PSA 78.51, QED 0.85
Compound (SMILES): COc1cccc(NC(=O)COc2ccc(/C=C3\N=C(c4ccccc4)N(c4cccc(OC)c4)C3=O)cc2)c1
InChIKey: AIBRPULOBGQCAB-MIXAMLLLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 533.58, ALogP 5.56, HBA 6, HBD 1, PSA 89.46, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(/C=C3\N=C(c4ccccc4)N(c4cccc(OC)c4)C3=O)cc2)cc1
InChIKey: ZPABCJASAJESQT-CEUNXORHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 533.58, ALogP 5.56, HBA 6, HBD 1, PSA 89.46, QED 0.28
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4Cl)cc3)N=C2c2ccccc2)c1
InChIKey: BJNJWWZVYQINAM-VEILYXNESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 538, ALogP 6.2, HBA 5, HBD 1, PSA 80.23, QED 0.27
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(Cl)c4)cc3)N=C2c2ccccc2)c1
InChIKey: GOYVTJDORDNFQM-QRQIAZFYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 538, ALogP 6.2, HBA 5, HBD 1, PSA 80.23, QED 0.27
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)N=C2c2ccccc2)c1
InChIKey: UUCFLLIALOFCDH-VEILYXNESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 538, ALogP 6.2, HBA 5, HBD 1, PSA 80.23, QED 0.27
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4)cc3)N=C2c2ccccc2)cc1
InChIKey: NCSHXALTUCLOHT-RRAHZORUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 503.56, ALogP 5.55, HBA 5, HBD 1, PSA 80.23, QED 0.32
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4C)cc3)N=C2c2ccccc2)cc1
InChIKey: VSVKHFWIYYHCFM-BRPDVVIDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 517.59, ALogP 5.86, HBA 5, HBD 1, PSA 80.23, QED 0.3
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)N=C2c2ccccc2)cc1
InChIKey: VTBHWBPHJRPEIA-BRPDVVIDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 517.59, ALogP 5.86, HBA 5, HBD 1, PSA 80.23, QED 0.3
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)N=C2c2ccccc2)cc1
InChIKey: IALFDZHNEPROSR-BRPDVVIDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 517.59, ALogP 5.86, HBA 5, HBD 1, PSA 80.23, QED 0.3
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4OC)cc3)N=C2c2ccccc2)cc1
InChIKey: CQROFPIONQPUHB-RRAHZORUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 533.58, ALogP 5.56, HBA 6, HBD 1, PSA 89.46, QED 0.28
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(OC)c4)cc3)N=C2c2ccccc2)cc1
InChIKey: OURYQBCLSCGNMX-CEUNXORHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 533.58, ALogP 5.56, HBA 6, HBD 1, PSA 89.46, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(/C=C3\N=C(c4ccccc4)N(c4ccc(OC)cc4)C3=O)cc2)cc1
InChIKey: OJSJZUVJRVIKSH-BRPDVVIDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 533.58, ALogP 5.56, HBA 6, HBD 1, PSA 89.46, QED 0.28
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4Cl)cc3)N=C2c2ccccc2)cc1
InChIKey: BJYWRQNXDNLTBY-USHMODERSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 538, ALogP 6.2, HBA 5, HBD 1, PSA 80.23, QED 0.27
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(Cl)c4)cc3)N=C2c2ccccc2)cc1
InChIKey: AWYBZWZHSOYTQI-VEILYXNESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 538, ALogP 6.2, HBA 5, HBD 1, PSA 80.23, QED 0.27
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)N=C2c2ccccc2)cc1
InChIKey: VCSYGZJLTSXJIR-USHMODERSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 538, ALogP 6.2, HBA 5, HBD 1, PSA 80.23, QED 0.27
Compound (SMILES): CN1c2ccc(NCc3ccc(-c4noc(CCCCCCC(=O)NO)n4)cc3)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIKey: FTVNKVXRXIRGTC-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant C-terminal His-tagged full length human HDAC3/NcoR2 complex expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 635.72, ALogP 5.68, HBA 9, HBD 5, PSA 159.85, QED 0.07
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)N[C@@H](CNC(=O)c1ccccc1N1CCC(=O)NC1=O)C(N)=O)CC2=O
InChIKey: YFRJWFALOKTWJY-PKDNWHCCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length PARP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 521.53, ALogP 0.6, HBA 7, HBD 4, PSA 177, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)NCCNC(=O)c1ccccc1N1CCC(=O)NC1=O)CC2=O
InChIKey: KRLQJSZEXYIYPQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length PARP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 478.51, ALogP 1.75, HBA 6, HBD 3, PSA 133.91, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)N1CCN(C(=O)c3ccccc3N3CCC(=O)NC3=O)CC1)CC2=O
InChIKey: VRIIEPKACOZIMS-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length PARP10 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 504.54, ALogP 2.19, HBA 6, HBD 1, PSA 116.33, QED 0.67
Compound (SMILES): CCNC(=O)NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CACMCLIHCDTJHL-IDTAVKCVSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of human full length PRMT7 expressed in Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.46, ALogP -0.92, HBA 10, HBD 5, PSA 160.44, QED 0.37
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(N[C@H]3CC[C@H](O)CC3)nc21
InChIKey: PTVSTQCTVOIQBP-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha-1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 302.38, ALogP 2.09, HBA 6, HBD 2, PSA 80.04, QED 0.91
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(NC3CCOCC3)nc21
InChIKey: OYXVJMGNNKEOSX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 288.35, ALogP 1.96, HBA 6, HBD 1, PSA 69.04, QED 0.93
Compound (SMILES): CC(C)C(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1
InChIKey: SIBBXUMRESEGRS-WKILWMFISA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 371.49, ALogP 2.87, HBA 6, HBD 2, PSA 88.91, QED 0.84
Compound (SMILES): CCNC(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1
InChIKey: VGQNDBIBHCCFKP-SHTZXODSSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 372.47, ALogP 2.41, HBA 6, HBD 3, PSA 100.94, QED 0.75
Compound (SMILES): CC(C)NC(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1
InChIKey: FJVVBMGXZMJPOI-WKILWMFISA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 386.5, ALogP 2.8, HBA 6, HBD 3, PSA 100.94, QED 0.73
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(N[C@H]3CC[C@H](NC(=O)NC4CCCC4)CC3)nc21
InChIKey: FPOJVFPVFJTSDR-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 412.54, ALogP 3.34, HBA 6, HBD 3, PSA 100.94, QED 0.7
Compound (SMILES): CC(C)C(=O)N[C@H]1CC[C@@H](Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1
InChIKey: SIBBXUMRESEGRS-IYBDPMFKSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 371.49, ALogP 2.87, HBA 6, HBD 2, PSA 88.91, QED 0.84
Compound (SMILES): CCNC(=O)N[C@H]1CC[C@@H](Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1
InChIKey: VGQNDBIBHCCFKP-GASCZTMLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 372.47, ALogP 2.41, HBA 6, HBD 3, PSA 100.94, QED 0.75
Compound (SMILES): CC(C)C(=O)N1CCC(Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1
InChIKey: ZEAYLBFKDUMFPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 357.46, ALogP 2.43, HBA 6, HBD 1, PSA 80.12, QED 0.91
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1
InChIKey: YTNDEFNPJUZDTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 358.45, ALogP 1.98, HBA 6, HBD 2, PSA 92.15, QED 0.87
Compound (SMILES): CC(C)NC(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)[nH]c3n2)CC1
InChIKey: ZERPCBZTDATMJJ-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1988 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.42, ALogP 1.75, HBA 5, HBD 4, PSA 111.8, QED 0.67
Compound (SMILES): CC(C)NC(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C)c3n2)CC1
InChIKey: IEZJTLFFNLOEKV-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 358.45, ALogP 1.76, HBA 6, HBD 3, PSA 100.94, QED 0.77
Compound (SMILES): CC(C)NC(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C4CCCC4)c3n2)CC1
InChIKey: QJPUIIKZKMYPSK-QAQDUYKDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 412.54, ALogP 3.34, HBA 6, HBD 3, PSA 100.94, QED 0.7
Compound (SMILES): CC(C)NC(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C4CCOCC4)c3n2)CC1
InChIKey: PBXFZPKEBIEGOE-QAQDUYKDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 428.54, ALogP 2.57, HBA 7, HBD 3, PSA 110.17, QED 0.68
Compound (SMILES): C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1
InChIKey: BXNMZRPTQFVRFA-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human TRPM8 by single cell patch clamp electrophysiology
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 428.46, ALogP 5.48, HBA 3, HBD 1, PSA 70.5, QED 0.44
Compound (SMILES): COc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: IHWMYZQUTPMTII-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 511.54, ALogP 4.9, HBA 8, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cc(-c2cc3c(-c4ccncc4)ncnc3s2)cnc1Cl)c1ccc(F)cc1F
InChIKey: OGUIPHCQISNMKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 515.95, ALogP 5.55, HBA 7, HBD 1, PSA 97.73, QED 0.31
Compound (SMILES): CCC[C@H](O)[C@H](CNCC(C)C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C
InChIKey: OKIJQELRSBSEJX-PMACEKPBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]MCP1-beta binding to CCR5 in human HT1080 cell membranes incubated for 4 to 6 hrs
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 517.59, ALogP 2.86, HBA 5, HBD 6, PSA 131.59, QED 0.24
Compound (SMILES): CCC[C@H](O)[C@H](CNCC(C)(C)C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C
InChIKey: BYVKUTDQYZLLAZ-PMACEKPBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]MCP1-beta binding to CCR5 in human HT1080 cell membranes incubated for 4 to 6 hrs
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 531.62, ALogP 3.25, HBA 5, HBD 6, PSA 131.59, QED 0.25
Compound (SMILES): CCC[C@H](O)[C@H](CNCC1CC1)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C
InChIKey: BQUPZWGSYOWEQM-PMACEKPBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]MCP1-beta binding to CCR5 in human HT1080 cell membranes incubated for 4 to 6 hrs
Measurement: IC50 = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 515.58, ALogP 2.61, HBA 5, HBD 6, PSA 131.59, QED 0.24
Compound (SMILES): CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: IGWALEJLEGJGGB-AHRSYUTCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by FLIPR based flux assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 441.54, ALogP 4.23, HBA 3, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): COC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: OZSUEZWETKBTTF-UHOSZYNNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by FLIPR based flux assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 443.51, ALogP 3.08, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): CCCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: BCRSYZQXPRWUJQ-UIFIKXQLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by FLIPR based flux assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 455.57, ALogP 4.62, HBA 3, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): COCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: LTPHLHYPANVLHW-AHRSYUTCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by FLIPR based flux assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 457.54, ALogP 3.47, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): CC(C)CC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: BYSRJIZIRWFBII-QIJUGHKUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by FLIPR based flux assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 469.59, ALogP 4.87, HBA 3, HBD 2, PSA 61.44, QED 0.54
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CCc2ccccc2)C1
InChIKey: AQTIPNCIMOFYSH-SDUSCBPUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by FLIPR based flux assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 503.61, ALogP 5.06, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](COc2ccccc2)C1
InChIKey: BYUCUQIVOVVIPO-FJIJXJHWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by FLIPR based flux assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 505.58, ALogP 4.51, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NCC)C1=O
InChIKey: NIGNHDUWKZDZLS-YKBLPDKLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]MCP1-beta binding to CCR5 in human HT1080 cell membranes incubated for 4 to 6 hrs
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 553.67, ALogP 4.86, HBA 4, HBD 3, PSA 93.78, QED 0.41
Compound (SMILES): CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(Cl)cc23)C1=O
InChIKey: DEXJQUDODNDJEZ-GNRVTEMESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]MCP1-beta binding to CCR5 in human HT1080 cell membranes incubated for 4 to 6 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 458.05, ALogP 4.97, HBA 5, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: NUJWKQSEJDYCDB-GNRVTEMESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]MCP1-beta binding to CCR5 in human HT1080 cell membranes incubated for 4 to 6 hrs
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 491.6, ALogP 5.34, HBA 5, HBD 1, PSA 61.36, QED 0.57
Compound (SMILES): CC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: ZILPZMJIIYWEIE-IIPCHUTBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]MCP1-beta binding to CCR5 in human HT1080 cell membranes incubated for 4 to 6 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.58, ALogP 4.95, HBA 5, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: PWDBREUBRYUEGC-BTJKTKAUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 331.46, ALogP 1.68, HBA 4, HBD 0, PSA 36.02, QED 0.84