lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Cl)cc(N(C)C)c2C)c(=O)[nH]1
InChIKey: BNAFKEDZSBDTJX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 347.85, ALogP 2.95, HBA 3, HBD 2, PSA 65.2, QED 0.89
Compound (SMILES): CCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: WTLMWQKFNDPIPC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.96, ALogP 3.89, HBA 4, HBD 2, PSA 74.43, QED 0.73
Compound (SMILES): CCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1)C1CCOCC1
InChIKey: ZNCHIAMSDOVIFZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.94, ALogP 3.58, HBA 4, HBD 2, PSA 74.43, QED 0.75
Compound (SMILES): CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: FADJTYGNEWCCFM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 476.42, ALogP 4, HBA 4, HBD 2, PSA 74.43, QED 0.66
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Br)cc(N(C)C3CCNCC3)c2C)c(=O)[nH]1
InChIKey: ZYSYFQGXBVUWPU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 461.4, ALogP 3.18, HBA 4, HBD 3, PSA 77.23, QED 0.64
Compound (SMILES): CCN(c1cc(Cl)cc(C(=O)NCc2ccc[nH]c2=O)c1C)C1CCOCC1
InChIKey: DCYXAODSKFQUBU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 403.91, ALogP 3.27, HBA 4, HBD 2, PSA 74.43, QED 0.78
Compound (SMILES): CCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc[nH]c2=O)c1C)C1CCOCC1
InChIKey: BLMJHGTVAAFFQJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.94, ALogP 3.58, HBA 4, HBD 2, PSA 74.43, QED 0.75
Compound (SMILES): CCN(c1cc(Cl)cc(C(=O)NCc2ccc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: ZRUQKPSGZKVRJH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.94, ALogP 3.58, HBA 4, HBD 2, PSA 74.43, QED 0.75
Compound (SMILES): CCN(c1cc(Cl)cc(C(=O)NCc2c(CO)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: NWDSLJCTPIIFGK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.96, ALogP 3.07, HBA 5, HBD 3, PSA 94.66, QED 0.61
Compound (SMILES): CCN(c1cc(Cl)cc(C(=O)NCc2c(C(F)(F)F)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: BWWZEWOPGPLTQI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.93, ALogP 4.6, HBA 4, HBD 2, PSA 74.43, QED 0.63
Compound (SMILES): CCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)cc(N(CC)C2CCOCC2)c1C
InChIKey: QJVOGWFUQFOCCE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 445.99, ALogP 4.14, HBA 4, HBD 2, PSA 74.43, QED 0.67
Compound (SMILES): CCN(c1cc(Cl)cc(C(=O)NCc2c(CN(C)C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: LJQWUZDYMUQTTG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 475.03, ALogP 3.64, HBA 5, HBD 2, PSA 77.67, QED 0.61
Compound (SMILES): CCc1cc(C)c(CNC(=O)c2cc(Cl)cc(N(CC)C3CCOCC3)c2C)c(=O)[nH]1
InChIKey: ABZBXKKJNGRZPO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.99, ALogP 4.14, HBA 4, HBD 2, PSA 74.43, QED 0.67
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(C)n(C3CCCCC3)c2C)c(=O)[nH]1
InChIKey: OUFNQFHOEHMLCV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 355.48, ALogP 3.85, HBA 3, HBD 2, PSA 66.89, QED 0.87
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(C3=CC(C)(C)NC(C)(C)C3)nc3c2cnn3C)c(=O)[nH]1
InChIKey: MYAWTCZOHZPHSF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 448.57, ALogP 3.14, HBA 6, HBD 3, PSA 104.7, QED 0.57
Compound (SMILES): CCn1ncc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C3=CC(C)(C)NC(C)(C)C3)nc21
InChIKey: QVLGNIMXOMKDTI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.6, ALogP 3.62, HBA 6, HBD 3, PSA 104.7, QED 0.54
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2ccc3cnn(C4CCCC4)c3c2)c(=O)[nH]1
InChIKey: RPCNRHRZMYKHOM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.45, ALogP 3.39, HBA 4, HBD 2, PSA 79.78, QED 0.74
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2ccc3cnn(C4CCCC4)c3c2C)c(=O)[nH]1
InChIKey: WEIMXAIORJYAGU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 378.48, ALogP 3.69, HBA 4, HBD 2, PSA 79.78, QED 0.73
Compound (SMILES): CCN(c1ccc(Cl)c(C(=O)N(C)Cc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: WDZUNQLOTKLHKI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.99, ALogP 4.23, HBA 4, HBD 1, PSA 65.64, QED 0.72
Compound (SMILES): CCN(c1cc(Cl)cc(C(=O)NC(C)c2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: RQDRDIYESFOMDE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 445.99, ALogP 4.45, HBA 4, HBD 2, PSA 74.43, QED 0.69
Compound (SMILES): CCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)n(C)c2=O)c1C)C1CCOCC1
InChIKey: ZWVYIFCQFKXAMG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.99, ALogP 3.9, HBA 5, HBD 1, PSA 63.57, QED 0.73
Compound (SMILES): CCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)nc2OC)c1C)C1CCOCC1
InChIKey: HBKVWFCXHBAMNE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 445.99, ALogP 4.6, HBA 5, HBD 1, PSA 63.69, QED 0.67
Compound (SMILES): O=c1[nH]cnc2cnccc12
InChIKey: QMOPAFMMLWUTKI-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 147.14, ALogP 0.32, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=c1[nH]ccc2cnccc12
InChIKey: XVHNGLQDZFUCKO-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 146.15, ALogP 0.92, HBA 2, HBD 1, PSA 45.75, QED 0.6
Compound (SMILES): O=c1[nH]ncc2cnccc12
InChIKey: LVWFGUZOHQWWFU-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 147.14, ALogP 0.32, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=c1[nH][nH]c2cnccc12
InChIKey: OZMFSEBVEVMFJE-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 135.13, ALogP 0.25, HBA 2, HBD 2, PSA 61.54, QED 0.54
Compound (SMILES): O=c1ncn(Cc2ccccc2)c2cnccc12
InChIKey: IPYYDWLMNMRVIC-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 237.26, ALogP 1.84, HBA 4, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): O=c1ncn(CCCc2ccccc2)c2cnccc12
InChIKey: SQVVLUBJOFZBNX-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 265.32, ALogP 2.42, HBA 4, HBD 0, PSA 47.78, QED 0.73
Compound (SMILES): O=c1[nH]c(-c2cccnc2)nc2cnccc12
InChIKey: LITOCGXLHIVROH-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 224.22, ALogP 1.38, HBA 4, HBD 1, PSA 71.53, QED 0.68
Compound (SMILES): O=c1[nH]c(-c2cncc(F)c2)nc2cnccc12
InChIKey: MJMQIOUSTOPLQT-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 242.21, ALogP 1.52, HBA 4, HBD 1, PSA 71.53, QED 0.7
Compound (SMILES): CCCc1nc2cnccc2c(=O)[nH]1
InChIKey: DTOICLMOAYVTCP-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 189.22, ALogP 1.27, HBA 3, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): CCNc1nc2cnccc2c(=O)[nH]1
InChIKey: NDNNSDQCFVPNGG-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 190.21, ALogP 0.75, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): CCSc1nc2cnccc2c(=O)[nH]1
InChIKey: NIFFOVBSCBTXCO-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 207.26, ALogP 1.43, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CCOc1nc2cnccc2c(=O)[nH]1
InChIKey: DCWBFOYEQOBQRC-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 191.19, ALogP 0.72, HBA 4, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): O=c1[nH]c(Oc2ccccc2)nc2cnccc12
InChIKey: KLTCGSXTGHNMEI-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 239.23, ALogP 2.11, HBA 4, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): O=c1[nH]c(OCc2ccccc2)nc2cnccc12
InChIKey: JDZCFCPYFNCKOD-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 253.26, ALogP 1.9, HBA 4, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): O=c1[nH]c(OC2CCCCC2)nc2cnccc12
InChIKey: ZMRMEHCQGZDBBY-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 245.28, ALogP 2.03, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): O=c1[nH]c(OCC2CCCCC2)nc2cnccc12
InChIKey: GTWCJVQHANZRHG-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 259.31, ALogP 2.28, HBA 4, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): O=c1[nH]c(Oc2cccnc2)nc2cnccc12
InChIKey: QNBLKPCPJMVELN-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 240.22, ALogP 1.51, HBA 5, HBD 1, PSA 80.76, QED 0.73
Compound (SMILES): O=c1[nH]c(Oc2ccc(Cl)cc2)nc2cnccc12
InChIKey: LKQWIIJIQQWUAN-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 273.68, ALogP 2.76, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): O=c1[nH]c(Oc2cccc(O)c2)nc2cnccc12
InChIKey: BQBBTKYQLOFGRL-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 255.23, ALogP 1.82, HBA 5, HBD 2, PSA 88.1, QED 0.73
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(CC1CCCCC1)S(=O)(=O)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WGCCHZUQFVRZFZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 670.75, ALogP 5.81, HBA 6, HBD 2, PSA 125.54, QED 0.25
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PTNCGQOWEXTGOB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 664.7, ALogP 5.43, HBA 6, HBD 2, PSA 125.54, QED 0.21
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PTNCGQOWEXTGOB-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 664.7, ALogP 5.43, HBA 6, HBD 2, PSA 125.54, QED 0.21
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(Cc1ccccc1)S(C)(=O)=O)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NHNPPHOWPDXGTJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 602.63, ALogP 4, HBA 6, HBD 2, PSA 125.54, QED 0.34
Compound (SMILES): CCS(=O)(=O)N(Cc1ccccc1)c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: RIPPGWQPCSZSKU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 616.66, ALogP 4.39, HBA 6, HBD 2, PSA 125.54, QED 0.31
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(Cc1ccccc1)S(=O)(=O)C(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: IIOKDCDGMMAQCW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 630.69, ALogP 4.78, HBA 6, HBD 2, PSA 125.54, QED 0.29
Compound (SMILES): CCCS(=O)(=O)N(Cc1ccccc1)c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: GQVRHQYRFCEEOS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 630.69, ALogP 4.78, HBA 6, HBD 2, PSA 125.54, QED 0.28
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LKIJLVUHYVZITR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 682.69, ALogP 5.57, HBA 6, HBD 2, PSA 125.54, QED 0.2
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LMGBEANZPFGKMP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 699.15, ALogP 6.08, HBA 6, HBD 2, PSA 125.54, QED 0.18
Compound (SMILES): COc1ccc(CN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: HSFMUBAUTKMLLS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 694.73, ALogP 5.44, HBA 7, HBD 2, PSA 134.77, QED 0.19
Compound (SMILES): Cc1ccc(CN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: FBJLCAQHSGXDHX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 678.73, ALogP 5.73, HBA 6, HBD 2, PSA 125.54, QED 0.2
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BIRSOAKKFQXHLX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 682.69, ALogP 5.57, HBA 6, HBD 2, PSA 125.54, QED 0.2
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: GEAZKIQQYDOFMM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 699.15, ALogP 6.08, HBA 6, HBD 2, PSA 125.54, QED 0.18
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: TVPRVCAJOPWBKP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 700.68, ALogP 5.7, HBA 6, HBD 2, PSA 125.54, QED 0.19
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ABKAFFVQIAVZDC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 717.14, ALogP 6.22, HBA 6, HBD 2, PSA 125.54, QED 0.18
Compound (SMILES): COc1ccc(CN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: PYNPATCHJQZVPM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 712.72, ALogP 5.57, HBA 7, HBD 2, PSA 134.77, QED 0.18
Compound (SMILES): Cc1ccc(CN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: WSRVBKYIHBHJIK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 696.72, ALogP 5.87, HBA 6, HBD 2, PSA 125.54, QED 0.19
Compound (SMILES): O=C(NO)[C@H]1O[C@@H](c2ccc(C#CC#Cc3ccccc3)cc2)[C@@H](O)[C@H]1O
InChIKey: IIUNNOZXDGWVNZ-YRPNKDGESA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Binding affinity to Escherichia coli LpxC assessed as inhibition constant
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 363.37, ALogP 0.76, HBA 5, HBD 4, PSA 99.02, QED 0.36
Compound (SMILES): CCCCCCCOC(=O)N[C@H]1CNC1=O
InChIKey: XJZMVHQSWGIMLG-VIFPVBQESA-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 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 228.29, ALogP 1.18, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCCCCC1CCCCC1
InChIKey: FNLUJRBWJBUJTC-LBPRGKRZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK cells after 30 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 268.36, ALogP 1.96, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): CCCCCCCCOC(=O)N[C@H]1CNC1=O
InChIKey: BKRVZTLPTULYQN-JTQLQIEISA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 242.32, ALogP 1.57, HBA 3, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCCCCCc1ccccc1
InChIKey: OEVOEGBCHFGXBX-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 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 276.34, ALogP 1.62, HBA 3, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCc1ccc(-c2ccccc2)cc1
InChIKey: JXWQKNRFWGSDRZ-HNNXBMFYSA-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 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 296.33, ALogP 2.08, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCCCC1CCCCC1
InChIKey: RAIRQNGKWHZABT-NSHDSACASA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 254.33, ALogP 1.57, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCCCCCC1CCCCC1
InChIKey: OUEJYGKVQBDLTL-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 282.38, ALogP 2.35, HBA 3, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCCOCC1CCCCC1
InChIKey: ZACHEXOCLFQUCP-NSHDSACASA-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 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 270.33, ALogP 0.81, HBA 4, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCCCOC1CCCCC1
InChIKey: HVNHZWHENUIJAJ-NSHDSACASA-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 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 270.33, ALogP 0.95, HBA 4, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCCCCC1CCOCC1
InChIKey: HMXFPTYVRXLVLR-NSHDSACASA-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 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 270.33, ALogP 0.81, HBA 4, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCCCCC1CCC(F)(F)CC1
InChIKey: YDTGZZSYJJFDFK-NSHDSACASA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase by UPLC/MS analysis
Measurement: IC50 = 10490 nM (pChEMBL 4.980000019073486)
Descriptors: MW 304.34, ALogP 2.21, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): CCCCC1CCC(OC(=O)N[C@H]2CNC2=O)CC1
InChIKey: ILPISYAIRDGLFN-MCIGGMRASA-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 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 268.36, ALogP 1.96, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCCCCC1CCCC1
InChIKey: SKNXBJYNJWDHBM-NSHDSACASA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 254.33, ALogP 1.57, HBA 3, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCCCCc1ccccc1
InChIKey: CRQIIBWYJLRYIM-LBPRGKRZSA-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 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 262.31, ALogP 1.23, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): CCc1ccc(CCCCOC(=O)N[C@H]2CNC2=O)cc1
InChIKey: ZWIPZHLOULJEGO-AWEZNQCLSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 290.36, ALogP 1.8, HBA 3, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): COc1ccc(CCCCOC(=O)N[C@H]2CNC2=O)cc1
InChIKey: SJNDCCZZPWVOCC-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 292.33, ALogP 1.24, HBA 4, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCCCCc1ccc(C(F)(F)F)cc1
InChIKey: XFGRAAXRZBSWNY-LBPRGKRZSA-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 330.31, ALogP 2.25, HBA 3, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCCCCc1ccccn1
InChIKey: UEEWIZVHLZUVLW-NSHDSACASA-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 = 30650 nM (pChEMBL 4.510000228881836)
Descriptors: MW 263.3, ALogP 0.63, HBA 4, HBD 2, PSA 80.32, QED 0.58
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCC/C=C/c1ccccc1
InChIKey: KYDWFJWCDUSICG-GXWOQWCDSA-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 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 260.29, ALogP 1.31, HBA 3, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCC/C=C\c1ccccc1
InChIKey: KYDWFJWCDUSICG-LDJOOVGUSA-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 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 260.29, ALogP 1.31, HBA 3, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCc1cccc(C2CCCCC2)c1
InChIKey: KOPJRUUOULUFFJ-HNNXBMFYSA-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 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 302.37, ALogP 2.46, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCc1ccccc1C1CCCCC1
InChIKey: ZGJMKFJZVNBKEH-HNNXBMFYSA-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 = 12830 nM (pChEMBL 4.889999866485596)
Descriptors: MW 302.37, ALogP 2.46, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCc1ccc(C2CCCCC2)cc1
InChIKey: WSZKVBAJLRRRGX-HNNXBMFYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase by UPLC/MS analysis
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 302.37, ALogP 2.46, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCc1ccc(C2CCCC2)cc1
InChIKey: RRWALVYBJOFTQP-AWEZNQCLSA-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 288.35, ALogP 2.07, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Cc1ccc(COC(=O)N[C@H]2CNC2=O)cc1
InChIKey: HOZOOPYLOAGEQR-JTQLQIEISA-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 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 234.25, ALogP 0.72, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): CCc1ccc(COC(=O)N[C@H]2CNC2=O)cc1
InChIKey: RJCKLNSEVMJTHZ-NSHDSACASA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 248.28, ALogP 0.97, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): CCCc1ccc(COC(=O)N[C@H]2CNC2=O)cc1
InChIKey: WZZMEOMURMWLIR-LBPRGKRZSA-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 262.31, ALogP 1.36, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): CCCCc1ccc(COC(=O)N[C@H]2CNC2=O)cc1
InChIKey: YMCWHDFPVFAVEE-ZDUSSCGKSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase by UPLC/MS analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 276.34, ALogP 1.75, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(COC(=O)N[C@H]2CNC2=O)cc1
InChIKey: IEGGCMOPFGNIDU-LBPRGKRZSA-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 276.34, ALogP 1.71, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCc1ccc2c(c1)CCCC2
InChIKey: BLULGNZFPDABHZ-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 274.32, ALogP 1.29, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCc1ccc2c(c1)CCC2
InChIKey: WEAVXTAWMQIIJU-LBPRGKRZSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 260.29, ALogP 0.9, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): CC(OC(=O)N[C@H]1CNC1=O)c1ccc(C2CCCCC2)cc1
InChIKey: ZTNONFIVPAHTCB-INSVYWFGSA-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 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.4, ALogP 3.02, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCc1ccc(C2CCOCC2)cc1
InChIKey: JDPFSKJKSRQAJL-AWEZNQCLSA-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 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 304.35, ALogP 1.31, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCc1ccc(OC2CCCCC2)cc1
InChIKey: MOJQOEPYFWRNBJ-HNNXBMFYSA-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 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 318.37, ALogP 2.12, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): CCCOc1ccc(COC(=O)N[C@H]2CNC2=O)cc1
InChIKey: YPMNHNKWLFDHSJ-LBPRGKRZSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase by UPLC/MS analysis
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 278.31, ALogP 1.2, HBA 4, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCc1ccc2c(c1)OCO2
InChIKey: TYOFOQJAMLEYKO-QMMMGPOBSA-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 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 264.24, ALogP 0.14, HBA 5, HBD 2, PSA 85.89, QED 0.76
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCc1ccc2c(c1)OC(F)(F)O2
InChIKey: GDHSOBFUCPTBHL-ZETCQYMHSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase by UPLC/MS analysis
Measurement: IC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 300.22, ALogP 0.73, HBA 5, HBD 2, PSA 85.89, QED 0.8
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCc1ccc(-c2cccnc2)cc1
InChIKey: GBCXZLVHXHXXPO-AWEZNQCLSA-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 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 297.31, ALogP 1.47, HBA 4, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCc1ccc(-c2cocn2)cc1
InChIKey: UITOQJCEMKODPP-NSHDSACASA-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 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 287.28, ALogP 1.07, HBA 5, HBD 2, PSA 93.46, QED 0.82
Compound (SMILES): CCCCCCCCC(=O)N[C@H]1CNC1=O
InChIKey: WIDAPGAIOCAZMY-JTQLQIEISA-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 30 mins by microplate reader analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 226.32, ALogP 1.35, HBA 2, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: XKAUHJUBYCZSGD-GOSISDBHSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 520.64, ALogP 3.44, HBA 10, HBD 3, PSA 125.03, QED 0.31
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N[C@H]2CC[C@H](Nc3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: SMTVDDLANQIWDE-OALUTQOASA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 534.67, ALogP 4.2, HBA 10, HBD 4, PSA 133.82, QED 0.24
Compound (SMILES): CC(=O)Nc1nnc(N[C@H]2CCN(c3nnc(NC(C)=O)s3)C2)s1
InChIKey: YVDVVIJXVARLFM-QMMMGPOBSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 368.45, ALogP 1, HBA 10, HBD 3, PSA 125.03, QED 0.71
Compound (SMILES): CC(=O)Nc1nnc(N[C@@H]2CCN(c3nnc(NC(C)=O)s3)C2)s1
InChIKey: YVDVVIJXVARLFM-MRVPVSSYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 368.45, ALogP 1, HBA 10, HBD 3, PSA 125.03, QED 0.71