lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)O)c1
InChIKey: NUPMODQPNRAEJX-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human recombinant GST-tagged CREBBP using non acetylated ligand 1 as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 341.36, ALogP 3.63, HBA 4, HBD 2, PSA 92.7, QED 0.75
Compound (SMILES): CC(=O)c1ccc(C2CC2)c(NC(=O)c2cccc(C(=O)O)c2)c1
InChIKey: LRXDOXPMBNFPSL-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human recombinant GST-tagged CREBBP using non acetylated ligand 1 as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 323.35, ALogP 3.72, HBA 3, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(-n2cnnn2)c1
InChIKey: RFJAKDAYIKQPOG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human recombinant GST-tagged CREBBP using non acetylated ligand 1 as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 351.37, ALogP 2.52, HBA 7, HBD 1, PSA 99, QED 0.69
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIKey: QNIJVFKLDZZLON-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human recombinant GST-tagged CREBBP using non acetylated ligand 1 as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.51, ALogP 4.34, HBA 5, HBD 2, PSA 101.57, QED 0.51
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)O)cc(-c2ccncc2)c1
InChIKey: RTKJFOVNLSZOFC-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human recombinant GST-tagged CREBBP using non acetylated ligand 1 as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 404.42, ALogP 4.3, HBA 5, HBD 2, PSA 105.59, QED 0.57
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)O)cc(-c2ccoc2)c1
InChIKey: HEMBESATTQDKPY-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Competitive binding affinity to human His-tagged CREBBP expressed in T7 phage-infected Escherichia coli BL21(DE3) cells incubated for 1 hr by bromoscan assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 393.4, ALogP 4.5, HBA 5, HBD 2, PSA 105.84, QED 0.57
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(CO)cc(C(=O)O)c1
InChIKey: YVNPWSQKUMTVFG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human recombinant GST-tagged CREBBP using non acetylated ligand 1 as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 357.36, ALogP 2.73, HBA 5, HBD 3, PSA 112.93, QED 0.66
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(COC)cc(C(=O)O)c1
InChIKey: GTJKBLFFCRMRAD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Competitive binding affinity to human His-tagged CREBBP expressed in T7 phage-infected Escherichia coli BL21(DE3) cells incubated for 1 hr by bromoscan assay
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 371.39, ALogP 3.38, HBA 5, HBD 2, PSA 101.93, QED 0.69
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(COC2CCCCO2)cc(C(=O)O)c1
InChIKey: OFUZQPZEKVXSMR-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Competitive binding affinity to human His-tagged CREBBP expressed in T7 phage-infected Escherichia coli BL21(DE3) cells incubated for 1 hr by bromoscan assay
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 441.48, ALogP 4.28, HBA 6, HBD 2, PSA 111.16, QED 0.56
Compound (SMILES): CCOc1ccc(C(C)=O)cc1C(=O)Nc1cccc(C(=O)O)c1
InChIKey: CBRXFIVELLROTP-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Competitive binding affinity to human His-tagged CREBBP expressed in T7 phage-infected Escherichia coli BL21(DE3) cells incubated for 1 hr by bromoscan assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.34, ALogP 3.24, HBA 4, HBD 2, PSA 92.7, QED 0.79
Compound (SMILES): CCOc1ccc(C(=O)NC)cc1NC(=O)c1cccc(C(=O)O)c1
InChIKey: QVHILRBUZBDTKS-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Competitive binding affinity to human His-tagged CREBBP expressed in T7 phage-infected Escherichia coli BL21(DE3) cells incubated for 1 hr by bromoscan assay
Measurement: Kd = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 342.35, ALogP 2.4, HBA 4, HBD 3, PSA 104.73, QED 0.75
Compound (SMILES): COc1ccc(CC2c3cc(OC(C)C)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
InChIKey: DLZVDBYNJQVSNK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.65, ALogP 4.96, HBA 6, HBD 1, PSA 69.26, QED 0.39
Compound (SMILES): CCN(CCN(C)c1nc2ccccc2o1)C(=O)c1cc(C)ccc1-n1nccn1
InChIKey: XOFCXQHIUXUAQZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 404.47, ALogP 3.32, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): O=c1[nH]c(Oc2ccc(Cl)c(O)c2)nc2cnccc12
InChIKey: OZMKCTFOIBLWOO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged human KDM4C expressed in Escherichia coli BL21(DE3) using trimethylated peptide substrate by RFMS assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 289.68, ALogP 2.47, HBA 5, HBD 2, PSA 88.1, QED 0.76
Compound (SMILES): CC(C)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cn1
InChIKey: PLQDLMAFBDRQSK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged human KDM4C expressed in Escherichia coli BL21(DE3) using trimethylated peptide substrate by RFMS assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 282.3, ALogP 2.63, HBA 5, HBD 1, PSA 80.76, QED 0.8
Compound (SMILES): O=c1[nH]c(Oc2cn[nH]c2)nc2cnccc12
InChIKey: MOMKPBKMLHPDGF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged human KDM4C expressed in Escherichia coli BL21(DE3) using trimethylated peptide substrate by RFMS assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 229.2, ALogP 0.83, HBA 5, HBD 2, PSA 96.55, QED 0.68
Compound (SMILES): Cn1cc(Oc2nc3cnccc3c(=O)[nH]2)cn1
InChIKey: ORCCBLXIUOTRKA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged human KDM4C expressed in Escherichia coli BL21(DE3) using trimethylated peptide substrate by RFMS assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 243.23, ALogP 0.84, HBA 6, HBD 1, PSA 85.69, QED 0.72
Compound (SMILES): CC(C)n1cc(Oc2nc3cnccc3c(=O)[nH]2)cn1
InChIKey: PNFVVBVUBMMTKA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged human KDM4C expressed in Escherichia coli BL21(DE3) using trimethylated peptide substrate by RFMS assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 271.28, ALogP 1.89, HBA 6, HBD 1, PSA 85.69, QED 0.79
Compound (SMILES): O=c1[nH]c(Oc2cnn(C3CCCC3)c2)nc2cnccc12
InChIKey: ARDXICZNEUJDDE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged human KDM4C expressed in Escherichia coli BL21(DE3) using trimethylated peptide substrate by RFMS assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 297.32, ALogP 2.42, HBA 6, HBD 1, PSA 85.69, QED 0.8
Compound (SMILES): O=c1[nH]c(Oc2cnn(C3CCCCC3)c2)nc2cnccc12
InChIKey: KFKQHVCVCZVHTB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged human KDM4C expressed in Escherichia coli BL21(DE3) using trimethylated peptide substrate by RFMS assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 311.35, ALogP 2.81, HBA 6, HBD 1, PSA 85.69, QED 0.8
Compound (SMILES): O=c1[nH]c(Oc2cnn(C3CCCCCC3)c2)nc2cnccc12
InChIKey: WUHYRQKCIHCOIA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged human KDM4C expressed in Escherichia coli BL21(DE3) using trimethylated peptide substrate by RFMS assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.37, ALogP 3.2, HBA 6, HBD 1, PSA 85.69, QED 0.75
Compound (SMILES): O=c1[nH]c(Oc2cnn(CC3CCCCC3)c2)nc2cnccc12
InChIKey: IALMMJCSQDGXBB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged human KDM4C expressed in Escherichia coli BL21(DE3) using trimethylated peptide substrate by RFMS assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 325.37, ALogP 2.89, HBA 6, HBD 1, PSA 85.69, QED 0.8
Compound (SMILES): O=c1[nH]c(Oc2cnn(-c3ccccc3)c2)nc2cnccc12
InChIKey: IPDIESXEMULFGM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged human KDM4C expressed in Escherichia coli BL21(DE3) using trimethylated peptide substrate by RFMS assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 305.3, ALogP 2.3, HBA 6, HBD 1, PSA 85.69, QED 0.63
Compound (SMILES): O=c1[nH]c(Oc2cnn(Cc3ccccc3)c2)nc2cnccc12
InChIKey: ZTYRLXUTLYBVHH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) by alphascreen assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 319.32, ALogP 2.36, HBA 6, HBD 1, PSA 85.69, QED 0.62
Compound (SMILES): COc1cccc(Cn2cc(Oc3nc4cnccc4c(=O)[nH]3)cn2)c1
InChIKey: FPKOGHSKLPYPHI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged human KDM4C expressed in Escherichia coli BL21(DE3) using trimethylated peptide substrate by RFMS assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.35, ALogP 2.36, HBA 7, HBD 1, PSA 94.92, QED 0.59
Compound (SMILES): O=c1[nH]c(Oc2cnn(Cc3cccnc3)c2)nc2cnccc12
InChIKey: AATNBTJMPKQWHP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged human KDM4C expressed in Escherichia coli BL21(DE3) using trimethylated peptide substrate by RFMS assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 320.31, ALogP 1.75, HBA 7, HBD 1, PSA 98.58, QED 0.61
Compound (SMILES): Cc1nn(C)cc1Oc1nc2cnccc2c(=O)[nH]1
InChIKey: OIIHCMMGXFIXHA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged human KDM4C expressed in Escherichia coli BL21(DE3) using trimethylated peptide substrate by RFMS assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 257.25, ALogP 1.15, HBA 6, HBD 1, PSA 85.69, QED 0.74
Compound (SMILES): Cc1c(Oc2nc3cnccc3c(=O)[nH]2)cnn1C
InChIKey: WEKDCCIISRKWSE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged human KDM4C expressed in Escherichia coli BL21(DE3) using trimethylated peptide substrate by RFMS assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 257.25, ALogP 1.15, HBA 6, HBD 1, PSA 85.69, QED 0.74
Compound (SMILES): O=c1[nH]c(Oc2cnn(Cc3ccccc3)c2)nc2ncccc12
InChIKey: WUATWIOJLCSPRQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged human KDM4C expressed in Escherichia coli BL21(DE3) using trimethylated peptide substrate by RFMS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.32, ALogP 2.36, HBA 6, HBD 1, PSA 85.69, QED 0.62
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(F)c(F)cc2n1Cc1ccc(B(O)O)cc1
InChIKey: AQJHLJPHENAPMU-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 347.09
Compound (SMILES): COc1ccc(Cn2cnc3cc(C)c(C)cc32)cc1
InChIKey: RTEBQWLCBTVKOO-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 3.71, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): COc1ccc(Cn2c(C)nc3ccccc32)cc1
InChIKey: DEWIBSSWWNXZEY-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP 3.4, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): COc1ccc(Cn2c(C)nc3cc(C)c(C)cc32)cc1
InChIKey: GTTNCRXYLWSDPB-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 280.37, ALogP 4.02, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): COc1ccc(Cn2c(C)nc3cc(Cl)c(Cl)cc32)cc1
InChIKey: JLCAXZNJXLAHFP-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 321.21, ALogP 4.71, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): COc1ccc(Cn2c(C)nc3c([N+](=O)[O-])cccc32)cc1
InChIKey: XLXILPLIEUTWGH-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 297.31, ALogP 3.31, HBA 5, HBD 0, PSA 70.19, QED 0.55
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccccc1
InChIKey: WMXUACCXYUMDPO-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 336.18, ALogP 4.61, HBA 4, HBD 0, PSA 60.96, QED 0.52
Compound (SMILES): COc1ccc(Cn2c(C)nc3c([N+](=O)[O-])c(Cl)c(Cl)cc32)cc1
InChIKey: MPGLPIATJGBRKR-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 366.2, ALogP 4.62, HBA 5, HBD 0, PSA 70.19, QED 0.5
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(C#N)cc1
InChIKey: VRZOSCAQSMBSOO-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 361.19, ALogP 4.48, HBA 5, HBD 0, PSA 84.75, QED 0.51
Compound (SMILES): Cc1ccc(Cn2c(C)nc3c([N+](=O)[O-])c(Cl)c(Cl)cc32)cc1
InChIKey: SABOXPBPADHVDG-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 350.21, ALogP 4.92, HBA 4, HBD 0, PSA 60.96, QED 0.5
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(C(=O)O)cc1
InChIKey: KQWOUYYCKISEQT-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 380.19, ALogP 4.31, HBA 5, HBD 1, PSA 98.26, QED 0.54
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(B(O)O)cc1
InChIKey: BAQJLICUXUZTMO-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 380
Compound (SMILES): COC(=O)c1ccc(Cn2c(C)nc3c([N+](=O)[O-])c(Cl)c(Cl)cc32)cc1
InChIKey: PACFSVDHTZVGAP-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 394.21, ALogP 4.39, HBA 6, HBD 0, PSA 87.26, QED 0.37
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(C=O)cc1
InChIKey: OSNUAPBMOKUUSL-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 364.19, ALogP 4.42, HBA 5, HBD 0, PSA 78.03, QED 0.39
Compound (SMILES): CC(=O)Oc1ccc(Cn2c(C)nc3c([N+](=O)[O-])c(Cl)c(Cl)cc32)cc1
InChIKey: HXBWTZQQMLTAEX-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 394.21, ALogP 4.53, HBA 6, HBD 0, PSA 87.26, QED 0.28
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(O)cc1
InChIKey: AZZMVIJAJIPIOO-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 352.18, ALogP 4.31, HBA 5, HBD 1, PSA 81.19, QED 0.56
Compound (SMILES): Cc1nc(Cn2c(C)nc3c([N+](=O)[O-])c(Cl)c(Cl)cc32)cs1
InChIKey: CPYMPVXNMJXXJW-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 357.22, ALogP 4.37, HBA 6, HBD 0, PSA 73.85, QED 0.52
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(Cl)nc1
InChIKey: VILZODAKZQDLAG-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 371.61, ALogP 4.66, HBA 5, HBD 0, PSA 73.85, QED 0.38
Compound (SMILES): Cc1n[nH]c(C)c1CCn1c(C)nc2c([N+](=O)[O-])c(Cl)c(Cl)cc21
InChIKey: YHKIIMNBGGRAQA-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 368.22, ALogP 4.14, HBA 5, HBD 1, PSA 89.64, QED 0.55
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(-n2cccc2)cc1
InChIKey: XZXSCANGIXGCIH-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 401.25, ALogP 5.4, HBA 5, HBD 0, PSA 65.89, QED 0.34
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(-n2cccn2)cc1
InChIKey: OHXMZENISLFCNC-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 402.24, ALogP 4.79, HBA 6, HBD 0, PSA 78.78, QED 0.36
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccccc1B(O)O
InChIKey: FHMIFHUGXHWSKL-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 380
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1cccc(B(O)O)c1
InChIKey: PUZPNBFPGAMIJO-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 380
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(B2OC(=O)CN(C)CC(=O)O2)cc1
InChIKey: FUJZJWQLQGXDEK-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 491.1
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1-c1ccccc1
InChIKey: QCCCVCSXSFRAIP-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 322.15, ALogP 4.55, HBA 4, HBD 0, PSA 60.96, QED 0.51
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1CCc1ccc(B(O)O)cc1
InChIKey: PBJMJMCDZUPUTB-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 394.02
Compound (SMILES): Cc1cc2c(nc(C)n2C(C)c2ccccc2)c([N+](=O)[O-])c1C
InChIKey: ZGXXFTHATZFYAK-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 309.37, ALogP 4.48, HBA 4, HBD 0, PSA 60.96, QED 0.53
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1S(=O)(=O)c1ccccc1
InChIKey: XPLUFMBCUSCBDQ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 386.22, ALogP 3.8, HBA 6, HBD 0, PSA 95.1, QED 0.5
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1C(=O)c1ccccc1
InChIKey: SAEWYSGRUDVHCF-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 350.16, ALogP 4.25, HBA 5, HBD 0, PSA 78.03, QED 0.51
Compound (SMILES): O=[N+]([O-])c1c(Cl)c(Cl)cc2c1nc(C1CC1)n2Cc1ccc(B(O)O)cc1
InChIKey: BIOVSNQLSVJIJI-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 406.03
Compound (SMILES): O=[N+]([O-])c1cccc2c1nc(C(F)(F)F)n2Cc1ccc(B(O)O)cc1
InChIKey: TWJNYVPZZRZXME-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 365.08
Compound (SMILES): Cc1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(B(O)O)cc1
InChIKey: LVIQYYPUDNLIKI-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 335
Compound (SMILES): COc1ccc(Cn2c(C)nc3c([N+](=O)[O-])c(C)c(C)cc32)cc1
InChIKey: BUUOSKGDHHHKLK-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Malachite Green assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 325.37, ALogP 3.93, HBA 5, HBD 0, PSA 70.19, QED 0.54
Compound (SMILES): Cl.NC1CCC2(CC1)C1CC3CC(C1)CC2C3
InChIKey: RSQLILFNXACYFU-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus expressing M2 proton channel V27A mutant infected in Xenopus laevis oocytes after 2 mins by TEVC assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 219.37, ALogP 3.33, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): c1csc(-c2cc(NC34CC5CC(CC(C5)C3)C4)no2)c1
InChIKey: ZPSGDHGAQWNPIF-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus M2 proton channel S31N mutant infected in Xenopus laevis oocytes after 2 mins by TEVC assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.43, ALogP 4.78, HBA 4, HBD 1, PSA 38.06, QED 0.89
Compound (SMILES): O=C(N[C@@H]1CNC1=O)OCCCCC1CCCCC1
InChIKey: FNLUJRBWJBUJTC-GFCCVEGCSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of recombinant Sprague-Dawley rat NAAA expressed in HEK293 cells after 10 mins
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 268.36, ALogP 1.96, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): C[C@@H]1NC(=O)[C@H]1NC(=O)OCCCCC1CCCCC1
InChIKey: NHHLRTBGOWCUMQ-AAEUAGOBSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA expressed in HEK293 cells preincubated for 10 mins followed by N-(4-methyl-2-oxo-chromen-7-yl)-hexadecanamide substrate addition for 50 mins by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 282.38, ALogP 2.35, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): C[C@H]1NC(=O)[C@@H]1NC(=O)OCCCCC1CCCCC1
InChIKey: NHHLRTBGOWCUMQ-DGCLKSJQSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA expressed in HEK293 cells preincubated for 10 mins followed by N-(4-methyl-2-oxo-chromen-7-yl)-hexadecanamide substrate addition for 50 mins by fluorescence assay
Measurement: IC50 = 29360 nM (pChEMBL 4.53000020980835)
Descriptors: MW 282.38, ALogP 2.35, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): C[C@H]1NC(=O)[C@H]1NC(=O)OCCCCC1CCCCC1
InChIKey: NHHLRTBGOWCUMQ-YPMHNXCESA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA expressed in HEK293 cells preincubated for 10 mins followed by N-(4-methyl-2-oxo-chromen-7-yl)-hexadecanamide substrate addition for 50 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.38, ALogP 2.35, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]1NC(=O)OCCCCC1CCCCC1
InChIKey: NHHLRTBGOWCUMQ-WCQYABFASA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA expressed in HEK293 cells preincubated for 10 mins followed by N-(4-methyl-2-oxo-chromen-7-yl)-hexadecanamide substrate addition for 50 mins by fluorescence assay
Measurement: IC50 = 12910 nM (pChEMBL 4.889999866485596)
Descriptors: MW 282.38, ALogP 2.35, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): CC1(C)NC(=O)[C@H]1NC(=O)OCCCCC1CCCCC1
InChIKey: CAVMMUQNBLJJFM-CYBMUJFWSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA expressed in HEK293 cells preincubated for 10 mins followed by N-(4-methyl-2-oxo-chromen-7-yl)-hexadecanamide substrate addition for 50 mins by fluorescence assay
Measurement: IC50 = 25420 nM (pChEMBL 4.590000152587891)
Descriptors: MW 296.41, ALogP 2.74, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): CC1(C)NC(=O)[C@@H]1NC(=O)OCCCCC1CCCCC1
InChIKey: CAVMMUQNBLJJFM-ZDUSSCGKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA expressed in HEK293 cells preincubated for 10 mins followed by N-(4-methyl-2-oxo-chromen-7-yl)-hexadecanamide substrate addition for 50 mins by fluorescence assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 296.41, ALogP 2.74, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIKey: GGRCIHACOIMRKY-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Time Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Binding of acetylated histone H4 and BRD was confirmed by a Time Resolved Fluorescence Resonance Energy Transfer (TR-FRET) method. To a 384-well white plate (manufactured by Coaster) were added 50 nmol/L biotin-labeled acetylated histone H4 peptide (manufactured by Upstate) and a serially diluted test compound. Furthermore, CHO cell lysate transfected with BRD expression vector, a europium-labeled anti-Flag antibody (manufactured by Cisbio), and XL-665-labeled avidin (manufactured by Cisbio) were added, and the mixture was reacted at room temperature for 30 min to 2 hr. The fluorescence by FRET was measured by EnVision 2103 Multilabel Reader (manufactured by Perkin Elmer).
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 414.92, ALogP 4.36, HBA 7, HBD 0, PSA 69.37, QED 0.6
Compound (SMILES): COC(=O)C[C@@H]1N=C(c2ccc(-c3cccc(C#N)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIKey: NCPYGYYERXQFSF-QFIPXVFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Flag-tagged BRD4 (unknown origin)-biotinylated AcH4 (Lys5, 8, 12, 16) histone peptide binding expressed in CHO cells after 60 mins by TR-FRET assay
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 481.58, ALogP 5.25, HBA 8, HBD 0, PSA 93.16, QED 0.37
Compound (SMILES): Cc1nc(C(=O)N2CCCCC2CCOc2ccc(F)cc2)c(-c2ccccc2)s1
InChIKey: VDPZWYVAUUMDAS-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1R (unknown origin)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 424.54, ALogP 5.72, HBA 4, HBD 0, PSA 42.43, QED 0.51
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](COc3ccc(F)c(C)c3)CC[C@H]2C)c1
InChIKey: VSLUJTNAZDNCRC-MOPGFXCFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1R (unknown origin)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 422.5, ALogP 4.34, HBA 5, HBD 0, PSA 60.25, QED 0.61
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3ccc(F)c(C)c3)CC[C@H]2C)c1
InChIKey: VSLUJTNAZDNCRC-RTBURBONSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1R (unknown origin)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 422.5, ALogP 4.34, HBA 5, HBD 0, PSA 60.25, QED 0.61
Compound (SMILES): NC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1
InChIKey: FCVSCBFMVWNZGA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 277.33, ALogP 2.87, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1
InChIKey: GRFHEJWFORZSDZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 291.35, ALogP 2.92, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): CCNC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MOZBWPNPQUIIOP-WOUKDFQISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine 2A receptor after 60 mins by gamma counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 294.32, ALogP -1.36, HBA 9, HBD 4, PSA 131.34, QED 0.54
Compound (SMILES): Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)N[C@H](CCCNC(=O)OCc2ccccc2)C(=O)NO)CC1
InChIKey: FWILDXURZVZYSC-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human KM-H2 cells assessed as reduction in pervanadate-induced soluble ALCAM shedding after 24 hrs by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 544.63, ALogP 1.4, HBA 8, HBD 4, PSA 164.1, QED 0.19
Compound (SMILES): Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)N2CSC[C@@H]2C(=O)NO)CC1
InChIKey: UGVOWFLXYXPRQV-OAHLLOKOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10 in human KM-H2 cells assessed as reduction in pervanadate-induced TNFalpha shedding after 24 hrs by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.51, ALogP 0.11, HBA 7, HBD 2, PSA 116.98, QED 0.53
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2CCCN=C12
InChIKey: IWVHSHSYOPLBTQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 462.56, ALogP 4.99, HBA 6, HBD 1, PSA 65.76, QED 0.45
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2CC(C)(C)CN=C12
InChIKey: MNXHQSSGIULDQB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 490.61, ALogP 5.63, HBA 6, HBD 1, PSA 65.76, QED 0.39
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2CCN=C12
InChIKey: SUVCLVCXFMHKIC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 448.53, ALogP 4.6, HBA 6, HBD 1, PSA 65.76, QED 0.48
Compound (SMILES): C[C@@H]1CN2C(=N1)N(C)C(=O)c1c2nn(Cc2ccc(-c3ccccc3)cc2)c1Nc1ccccc1
InChIKey: RDTIPFRJCLQNJL-LJQANCHMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 462.56, ALogP 4.99, HBA 6, HBD 1, PSA 65.76, QED 0.45
Compound (SMILES): CC(C)[C@@H]1CN2C(=N1)N(C)C(=O)c1c2nn(Cc2ccc(-c3ccccc3)cc2)c1Nc1ccccc1
InChIKey: POHKHFSAOABVTH-VWLOTQADSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 490.61, ALogP 5.63, HBA 6, HBD 1, PSA 65.76, QED 0.38
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2C[C@@H](CO)N=C12
InChIKey: BIFVFYNVUIMYOI-QHCPKHFHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 478.56, ALogP 3.96, HBA 7, HBD 2, PSA 85.99, QED 0.44
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2CC(C3CCOC3)N=C12
InChIKey: OTIJHPWFKJKYPK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 518.62, ALogP 5.01, HBA 7, HBD 1, PSA 74.99, QED 0.39
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: UNHAYWZZBSIFFY-GDLZYMKVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 538.66, ALogP 6.21, HBA 6, HBD 1, PSA 65.76, QED 0.27
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2C[C@@H](COCc3ccccc3)N=C12
InChIKey: HUPIMISAMSZVKV-PMERELPUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 568.68, ALogP 6.19, HBA 7, HBD 1, PSA 74.99, QED 0.23
Compound (SMILES): C[C@H]1CN=C2N(C)C(=O)c3c(nn(Cc4ccc(-c5ccccc5)cc4)c3Nc3ccccc3)N21
InChIKey: VFCNKEMDWFEMIT-IBGZPJMESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 462.56, ALogP 4.99, HBA 6, HBD 1, PSA 65.76, QED 0.45
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: DNWPSPOTOOQJAD-RPBOFIJWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 488.6, ALogP 5.52, HBA 6, HBD 1, PSA 65.76, QED 0.4
Compound (SMILES): CN1C(=O)C2=C(Nc3ccccc3)NNC2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: QZAMDCUPSBOULX-ZVORSSOTSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 324.39, ALogP 0.81, HBA 6, HBD 3, PSA 72, QED 0.75
Compound (SMILES): CN1C(=O)C2=C(Nc3ccccc3)NN(CC3CCCC3)C2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: IQICGCRYQNAVIC-IZKAZRHKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.53, ALogP 2.71, HBA 6, HBD 2, PSA 63.21, QED 0.81
Compound (SMILES): CN1C(=O)C2=C(Nc3ccccc3)NN(CC3CCOCC3)C2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: VCFLGFUUIRTNKC-IZKAZRHKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 422.53, ALogP 1.95, HBA 7, HBD 2, PSA 72.44, QED 0.77
Compound (SMILES): CN1C(=O)C2=C(Nc3ccccc3)NN(Cc3cccc(F)n3)C2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: UCSMYZDJTKGADG-LXMSXWCSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 433.49, ALogP 2.26, HBA 7, HBD 2, PSA 76.1, QED 0.72
Compound (SMILES): CN1C(=O)C2=C(Nc3ccccc3)NN(CC#Cc3ccccc3)C2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: XZDCITWKEDVEOM-JBAPTLGWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 438.54, ALogP 2.57, HBA 6, HBD 2, PSA 63.21, QED 0.72
Compound (SMILES): CC(=O)c1ccc(CCN2NC(Nc3ccccc3)=C3C(=O)N(C)C4=N[C@@H]5CCC[C@@H]5N4C32)cc1
InChIKey: ICHUOQWMUTVJLY-RTIVMORXSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 470.58, ALogP 2.97, HBA 7, HBD 2, PSA 80.28, QED 0.63
Compound (SMILES): CN1C(=O)C2=C(Nc3ccccc3)NN(CCc3ccc(C(F)(F)F)cc3)C2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: LYYXKHZUXMFJFA-ZCQKWSGTSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 496.54, ALogP 3.78, HBA 6, HBD 2, PSA 63.21, QED 0.66
Compound (SMILES): CN1C(=O)C2=C(Nc3ccccc3)NN(Cc3ccc(C(F)(F)F)nc3)C2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: KAKDYTFXVBPNSJ-LXMSXWCSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 483.5, ALogP 3.14, HBA 7, HBD 2, PSA 76.1, QED 0.7
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)nc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: HLJDFQMSWCGSIM-SJORKVTESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.48, ALogP 4.27, HBA 7, HBD 1, PSA 78.65, QED 0.6
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: OUNXNLRJDVSZSN-MOPGFXCFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 480.49, ALogP 4.88, HBA 6, HBD 1, PSA 65.76, QED 0.58
Compound (SMILES): CN1C(=O)C2=C(Nc3ccccc3)NN(Cc3ccc(S(C)(=O)=O)cc3)C2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: VXVSAZYAWORGQL-ZCQKWSGTSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 492.61, ALogP 2.12, HBA 8, HBD 2, PSA 97.35, QED 0.66
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(S(C)(=O)=O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: GDTCOIJFWPQJOS-UXHICEINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 490.59, ALogP 3.26, HBA 8, HBD 1, PSA 99.9, QED 0.59
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(S(N)(=O)=O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: LZBLRYQNUNKCFG-MOPGFXCFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 491.58, ALogP 2.51, HBA 8, HBD 2, PSA 125.92, QED 0.56