lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCc1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1
InChIKey: BUMKTRDFDBRQOT-NDEPHWFRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 570.01, ALogP 7.55, HBA 4, HBD 2, PSA 84.22, QED 0.23
Compound (SMILES): O=C(Nc1ccc(OC2(C(=O)O)CC2)cc1F)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: QIOGTBSZDDTWRV-MHZLTWQESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 598.02, ALogP 7.53, HBA 5, HBD 2, PSA 93.45, QED 0.22
Compound (SMILES): O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: KSVNINQFRNXTCN-SZCFDOLESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 544.04, ALogP 6.76, HBA 4, HBD 2, PSA 84.22, QED 0.34
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)CC1
InChIKey: LFPOULBZNPCWSF-WNLMNSNFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 544.04, ALogP 6.91, HBA 4, HBD 2, PSA 84.22, QED 0.34
Compound (SMILES): O=C(O)CO[C@H]1CC[C@H](NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)nc3)nc3cc(F)c(F)cc32)CC1
InChIKey: XJQKDPYDFNUISK-DGUDUIIESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 561.03, ALogP 5.68, HBA 6, HBD 2, PSA 106.34, QED 0.34
Compound (SMILES): Cc1nc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)sc1C(=O)O
InChIKey: BJLCEFDFIQCWIA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 545.01, ALogP 6.86, HBA 6, HBD 2, PSA 97.11, QED 0.28
Compound (SMILES): O=C(O)c1sc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)nc1C(F)(F)F
InChIKey: TXEYKZGDICALBP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 598.98, ALogP 7.57, HBA 6, HBD 2, PSA 97.11, QED 0.22
Compound (SMILES): O=C(O)c1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)nc1
InChIKey: SRTGJTIYMZNURG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.96, ALogP 6.49, HBA 5, HBD 2, PSA 97.11, QED 0.3
Compound (SMILES): O=C(O)c1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cn1
InChIKey: LGMOXBHLKIQFGI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 524.96, ALogP 6.49, HBA 5, HBD 2, PSA 97.11, QED 0.3
Compound (SMILES): O=C(Nc1ccc(-c2nnn[nH]2)cc1F)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: BFWQNCCFSCRIGZ-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 565.99, ALogP 6.71, HBA 6, HBD 2, PSA 101.38, QED 0.24
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)ccc32)c(F)c1
InChIKey: ZEZBGNHZVYOPGB-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 523.97, ALogP 7.09, HBA 4, HBD 2, PSA 84.22, QED 0.28
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3ccccc32)c(C(F)(F)F)c1
InChIKey: HGULPEXUXHAGBL-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 555.98, ALogP 7.83, HBA 4, HBD 2, PSA 84.22, QED 0.25
Compound (SMILES): O=C(N[C@H]1CC[C@H](C(=O)O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)nc2)nc2cc(F)c(F)cc21
InChIKey: QKMXGMCRHRHLJA-KEWLPNKHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 531, ALogP 5.91, HBA 5, HBD 2, PSA 97.11, QED 0.39
Compound (SMILES): COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)N[C@H]2CC[C@H](C(=O)O)CC2)C2CCCCC2)c(OC)n1
InChIKey: UBXGEZISKCURBV-RPPIVITFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 556.61, ALogP 5.27, HBA 7, HBD 2, PSA 115.57, QED 0.39
Compound (SMILES): COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)N[C@H]2CC[C@H](C(=O)O)CC2)C2CCCCC2)c(Cl)n1
InChIKey: MHXBXKCNLBAHRJ-UAVUOLJFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 561.03, ALogP 5.92, HBA 6, HBD 2, PSA 106.34, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2c(C)ccc3c(N)nc(C)nc23)cn1
InChIKey: AFUOQOPEBBSLNV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescene polarization assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 323.36, ALogP 2.48, HBA 6, HBD 2, PSA 103.02, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)c2cc(C)cc3c(N)nc(C)nc23)cn1
InChIKey: SCPDXZXMMJTDRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescene polarization assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 323.36, ALogP 2.48, HBA 6, HBD 2, PSA 103.02, QED 0.77
Compound (SMILES): Cc1nc(N)c2ccc(C)c(C(=O)Nc3ccn[nH]3)c2n1
InChIKey: JBGZHQNGVBHRRI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescene polarization assay
Measurement: Ki = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 282.31, ALogP 1.8, HBA 5, HBD 3, PSA 109.58, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Nc2ccn[nH]2)c2nc(C)nc(N)c2c1
InChIKey: ICOTWOFYQBMZHO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-phosphorylation at S473 residue in human BT20 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 282.31, ALogP 1.8, HBA 5, HBD 3, PSA 109.58, QED 0.66
Compound (SMILES): Cc1nc(N)c2cc(CN3CCOCC3)cc(C(=O)Nc3ccn[nH]3)c2n1
InChIKey: VKWYBOKTTPEQRK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescene polarization assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 367.41, ALogP 1.33, HBA 7, HBD 3, PSA 122.05, QED 0.64
Compound (SMILES): Cc1nc(N)c2cc(CN(C)C)cc(C(=O)Nc3ccn[nH]3)c2n1
InChIKey: PHDLAZOKWSFGCE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescene polarization assay
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 325.38, ALogP 1.56, HBA 6, HBD 3, PSA 112.82, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2cccc3c(N)nc(C)nc23)cn1
InChIKey: LMTXZFZMGKTSOF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-phosphorylation at S473 residue in human BT20 cells
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 293.33, ALogP 2.48, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)ccc3c(N)nc(C)nc23)cn1
InChIKey: MHRRALTXJDWHCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescene polarization assay
Measurement: Ki = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 307.36, ALogP 2.78, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C)nc2)c2nc(C)nc(N)c2c1
InChIKey: AAKOOCDMPALFJX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-phosphorylation at S473 residue in human BT20 cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 307.36, ALogP 2.78, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): Cc1nc(N)c2cccc(C(=O)Nc3ccc(N(C)C)nc3)c2n1
InChIKey: INPIJXDBDSYVCA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescene polarization assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 322.37, ALogP 2.23, HBA 6, HBD 2, PSA 97.03, QED 0.77
Compound (SMILES): Cc1nc(N)c2ccc(C)c(C(=O)Nc3ccc(N(C)C)nc3)c2n1
InChIKey: FFDGNFRWJOCMLQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescene polarization assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 336.4, ALogP 2.54, HBA 6, HBD 2, PSA 97.03, QED 0.76
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N(C)C)nc2)c2nc(C)nc(N)c2c1
InChIKey: HIZGYFOCXKUCTJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescene polarization assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 336.4, ALogP 2.54, HBA 6, HBD 2, PSA 97.03, QED 0.76
Compound (SMILES): Cc1nc(N)c2cccc(C(=O)Nc3cnc4[nH]ccc4c3)c2n1
InChIKey: JOSFZQUMBPOYBO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescene polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 318.34, ALogP 2.65, HBA 5, HBD 3, PSA 109.58, QED 0.53
Compound (SMILES): Cc1nc(N)c2ccc(C)c(C(=O)Nc3cnc4[nH]ccc4c3)c2n1
InChIKey: JWOCGEPGKWSBJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescene polarization assay
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 332.37, ALogP 2.96, HBA 5, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): Cc1cc(C(=O)Nc2cnc3[nH]ccc3c2)c2nc(C)nc(N)c2c1
InChIKey: GBDPQXWRBIUFBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-phosphorylation at S473 residue in human BT20 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 332.37, ALogP 2.96, HBA 5, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): Cc1nc(N)c2cccc(C(=O)Nc3cn[nH]c3)c2n1
InChIKey: RDPWIYUOSKRMLU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescene polarization assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 268.28, ALogP 1.5, HBA 5, HBD 3, PSA 109.58, QED 0.65
Compound (SMILES): Cc1nc(N)c2ccc(C)c(C(=O)Nc3cn[nH]c3)c2n1
InChIKey: PYJKTONOENIMMZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescene polarization assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 282.31, ALogP 1.8, HBA 5, HBD 3, PSA 109.58, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Nc2cn[nH]c2)c2nc(C)nc(N)c2c1
InChIKey: CSRASQPNXGJFFI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-phosphorylation at S473 residue in human BT20 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 282.31, ALogP 1.8, HBA 5, HBD 3, PSA 109.58, QED 0.66
Compound (SMILES): COc1cc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)cc(Br)c1OC(C)=O
InChIKey: UJDPMFRZULRMEJ-VGOFMYFVSA-N
Target: ERO1-like protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HE7
Assay: Inhibition of human Ero1-Lalpha
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 510.14, ALogP 3.61, HBA 5, HBD 1, PSA 84.94, QED 0.29
Compound (SMILES): COc1cc(Cl)cc(/C=C2\C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)c1O
InChIKey: GWJIIYQQCOQSJU-VZUCSPMQSA-N
Target: ERO1-like protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HE7
Assay: Inhibition of human Ero1-Lalpha
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 397.19, ALogP 3.31, HBA 4, HBD 2, PSA 78.87, QED 0.62
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C(F)(F)F)cc1OC
InChIKey: AMFQIALECOUHGP-NTEUORMPSA-N
Target: ERO1-like protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HE7
Assay: Inhibition of human Ero1-Lalpha
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.78, ALogP 4.71, HBA 4, HBD 0, PSA 51.13, QED 0.69
Compound (SMILES): COc1cc(/C=C2/N=C(c3ccc4ccccc4c3)OC2=O)ccc1OC(C)=O
InChIKey: XLXGKRFHMPAUSZ-YBFXNURJSA-N
Target: ERO1-like protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HE7
Assay: Inhibition of human Ero1-Lalpha
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 387.39, ALogP 4.12, HBA 6, HBD 0, PSA 74.19, QED 0.38
Compound (SMILES): O=C(Nc1sc(-c2ccccc2)cc1C(=O)O)c1ccc(Br)cc1
InChIKey: AEFZMCPTOFIIDT-UHFFFAOYSA-N
Target: ERO1-like protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HE7
Assay: Inhibition of human Ero1-Lalpha
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 402.27, ALogP 5.13, HBA 3, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])c1[N+](=O)[O-])Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1
InChIKey: VDIJECJEMCBPPP-UHFFFAOYSA-N
Target: ERO1-like protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HE7
Assay: Inhibition of human Ero1-Lalpha
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.32, ALogP 3.04, HBA 10, HBD 1, PSA 185.57, QED 0.42
Compound (SMILES): O=C(Nc1cc2c(cc1C(=O)O)C(=O)c1ccccc1C2=O)c1ccc([N+](=O)[O-])cc1
InChIKey: SMPMQQJWCBELPW-UHFFFAOYSA-N
Target: ERO1-like protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HE7
Assay: Inhibition of human Ero1-Lalpha
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 416.35, ALogP 3.32, HBA 6, HBD 2, PSA 143.68, QED 0.38
Compound (SMILES): O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(O)c(O)c1
InChIKey: DCBWSCLMCVJGBP-KPKJPENVSA-N
Target: ERO1-like protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HE7
Assay: Inhibition of human Ero1-Lalpha
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 358.74, ALogP 2.42, HBA 5, HBD 3, PSA 106.94, QED 0.43
Compound (SMILES): CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1cccc2ccccc12
InChIKey: YNEOAPBDKOFDGR-LGUFXXKBSA-N
Target: ERO1-like protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HE7
Assay: Inhibition of human Ero1-Lalpha
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 536.58, ALogP 5.67, HBA 6, HBD 1, PSA 94.17, QED 0.17
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCCOc4cccc(OC)c4)c(OC)c3)C2=O)cc1
InChIKey: XYECHHHBJPLCGI-HZHRSRAPSA-N
Target: ERO1-like protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HE7
Assay: Inhibition of human Ero1-Lalpha
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 518.52, ALogP 3.84, HBA 8, HBD 1, PSA 112.63, QED 0.24
Compound (SMILES): O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/Nc1cccc(O)c1
InChIKey: PSYSCVNDSMOHOI-NTEUORMPSA-N
Target: ERO1-like protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HE7
Assay: Inhibition of human Ero1-Lalpha
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 357.75, ALogP 2.62, HBA 5, HBD 3, PSA 98.74, QED 0.58
Compound (SMILES): O=C(Cc1cccnc1)c1cc2ccccc2[nH]1
InChIKey: FCWVNIGLANOQIG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 236.27, ALogP 2.99, HBA 2, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): COc1cccc2[nH]c(C(=O)Cc3cccnc3)cc12
InChIKey: KLXNMGVUMOUOMS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 266.3, ALogP 3, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): O=C(Cc1cccnc1)c1cc2c(O)cccc2[nH]1
InChIKey: QTMIUVFDIQXQJE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 252.27, ALogP 2.69, HBA 3, HBD 2, PSA 65.98, QED 0.7
Compound (SMILES): O=C(Cc1cccnc1)c1cc2cc(F)ccc2[nH]1
InChIKey: PSTQJBUKEMSAFI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 254.26, ALogP 3.13, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): O=C(Cc1cccnc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: SLRAMXVPSGINGE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 270.72, ALogP 3.64, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): O=C(Cc1cccnc1)c1cc2cc(Br)ccc2[nH]1
InChIKey: OASRBASKSNCMTL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 315.17, ALogP 3.75, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): Cc1ccc2[nH]c(C(=O)Cc3cccnc3)cc2c1
InChIKey: FDXJMMGPPPUMND-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 250.3, ALogP 3.3, HBA 2, HBD 1, PSA 45.75, QED 0.72
Compound (SMILES): COc1ccc2[nH]c(C(=O)Cc3cccnc3)cc2c1
InChIKey: PTSZKPVYWVGYAY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 266.3, ALogP 3, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): O=C(Cc1cccnc1)c1cc2cc(-c3ccccc3)ccc2[nH]1
InChIKey: XGMKDFJPTZRWLD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 312.37, ALogP 4.66, HBA 2, HBD 1, PSA 45.75, QED 0.56
Compound (SMILES): O=C(Cc1cccnc1)c1cc2cc(OC(F)(F)F)ccc2[nH]1
InChIKey: YNJAHHIWXOOGJE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 320.27, ALogP 3.89, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): O=C(Cc1cccnc1)c1cc2cc(O)ccc2[nH]1
InChIKey: YNAHNTANMJCQEL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 252.27, ALogP 2.69, HBA 3, HBD 2, PSA 65.98, QED 0.7
Compound (SMILES): O=C(Cc1cccnc1)c1cc2ccc(F)cc2[nH]1
InChIKey: ZXDOWMIJXQXGAI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 254.26, ALogP 3.13, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): COc1cccc2cc(C(=O)Cc3cccnc3)[nH]c12
InChIKey: AJBZILMEHFPPJY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 266.3, ALogP 3, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): COc1ccc2[nH]c(C(=O)Cc3cccnc3)cc2c1O
InChIKey: HSAANRYQERQTCN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 282.3, ALogP 2.7, HBA 4, HBD 2, PSA 75.21, QED 0.72
Compound (SMILES): CCC[C@H]1C[C@H]2OC(=O)c3c(cc(OC)c(O)c3O)[C@H]2O1
InChIKey: XFTQOARYRNZEFJ-LTRYTXMFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 > 16900 nM (pChEMBL 4.771999835968018)
Descriptors: MW 294.3, ALogP 2.28, HBA 6, HBD 2, PSA 85.22, QED 0.66
Compound (SMILES): CCC[C@H](O)C[C@@H]1Cc2cc(OC)c(OC)c(O)c2C(=O)O1
InChIKey: QBCACQPIGRTBHJ-QWRGUYRKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 > 16100 nM (pChEMBL 4.793000221252441)
Descriptors: MW 310.35, ALogP 2.04, HBA 6, HBD 2, PSA 85.22, QED 0.78
Compound (SMILES): CCC[C@H](O)C[C@@H]1Cc2cc(OC)c(O)c(O)c2C(=O)O1
InChIKey: YEQFHPAADMFAMI-UWVGGRQHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 > 16800 nM (pChEMBL 4.775000095367432)
Descriptors: MW 296.32, ALogP 1.74, HBA 6, HBD 3, PSA 96.22, QED 0.57
Compound (SMILES): CCCC(=O)CC[C@H]1OC(=O)c2c1cc(OC)c(OC)c2O
InChIKey: ZMZJTAURJHTVMU-LLVKDONJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 > 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 308.33, ALogP 2.77, HBA 6, HBD 1, PSA 82.06, QED 0.78
Compound (SMILES): CC(C)=CC(=O)C[C@H](C)c1ccc(C)cc1
InChIKey: NAAJVHHFAXWBOK-ZDUSSCGKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFN gamma-induced STAT3 (unknown origin) activation in HeLa-STAT3-Luc cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 14210 nM (pChEMBL 4.849999904632568)
Descriptors: MW 216.32, ALogP 4.02, HBA 1, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): Cc1ccc([C@@H](C)CC(=O)CC(C)C)cc1
InChIKey: FWSUEHMNQCROMJ-ZDUSSCGKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase after 15 mins
Measurement: IC50 = 81500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 218.34, ALogP 4.1, HBA 1, HBD 0, PSA 17.07, QED 0.73
Compound (SMILES): O=C1C=C(c2cccc([N+](=O)[O-])c2)C(=O)C=C1O
InChIKey: HOBVJVODWUZXFG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.19, ALogP 1.57, HBA 5, HBD 1, PSA 97.51, QED 0.48
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(CCCC)c3ccc(C)cc23)c2ccccc21
InChIKey: DAKKQKNNVJTIFR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 425.62, ALogP 8.18, HBA 2, HBD 0, PSA 22, QED 0.2
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3c(COc4ccccc4)cccc23)C1(C)C
InChIKey: LEVWTKNVOKUUQN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 445.6, ALogP 6.51, HBA 4, HBD 0, PSA 40.46, QED 0.39
Compound (SMILES): COc1cc(OC)c2cc(C(=O)Cc3cccnc3)[nH]c2c1
InChIKey: HGJWHBPJAFALEV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 296.33, ALogP 3.01, HBA 4, HBD 1, PSA 64.21, QED 0.74
Compound (SMILES): O=C(Cc1ccccn1)c1cc2ccccc2[nH]1
InChIKey: FOUHXAAWDDDFSU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 236.27, ALogP 2.99, HBA 2, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): O=C(Cc1cnccn1)c1cc2ccccc2[nH]1
InChIKey: HQFWDLMQGMGZKY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 237.26, ALogP 2.38, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): O=C(Cc1ccccc1)c1cc2ccccc2[nH]1
InChIKey: ZPNWJGPRXXTUNI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 235.29, ALogP 3.59, HBA 1, HBD 1, PSA 32.86, QED 0.69
Compound (SMILES): O=C(Nc1cccnc1)c1cc2ccccc2[nH]1
InChIKey: NLOUPEPYUGRKHG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 237.26, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): Cn1c(C(=O)Cc2cccnc2)cc2ccccc21
InChIKey: IKLUSEPEMWUGHY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO activity by spectrophotometry
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 250.3, ALogP 3, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-JADIVCKYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT-3 kinase expressed in insect cells after 90 mins
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)C[C@H](Cl)C[C@H](C)OC2=O
InChIKey: HEECBHPHEJLGSX-UUSSSYRCSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant c-kit kinase in cell free system after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.84, ALogP 4.1, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)C[C@H](Cl)C[C@H](C)OC2=O
InChIKey: GLRILJLJSBHYAR-GXTWGEPZSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant c-kit kinase in cell free system after 30 mins
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 368.86, ALogP 4.02, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)C[C@H](Br)C[C@H](C)OC2=O
InChIKey: OWTUABVVXBPDCL-UUSSSYRCSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta expressed in insect cells after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.29, ALogP 4.26, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)C[C@H](Br)C[C@H](C)OC2=O
InChIKey: HZJBJCWWHLYIKV-GXTWGEPZSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human recombinant VEGFR1 expressed in Sf9 cells after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.31, ALogP 4.18, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)/C=C\CCCC(=O)C[C@H](Cl)C[C@H](C)OC2=O
InChIKey: HEECBHPHEJLGSX-MDUKQBBOSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant c-kit kinase in cell free system after 30 mins
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 366.84, ALogP 4.1, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): COc1cc(O)c2c(c1)/C=C\CCCC(=O)C[C@H](Br)C[C@H](C)OC2=O
InChIKey: OWTUABVVXBPDCL-MDUKQBBOSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant c-kit kinase in cell free system after 30 mins
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 411.29, ALogP 4.26, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: HRKYCRIVTWSVJU-QMPRRMGGSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant ERK1 expressed in E.coli after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.38, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: JWTUFAOHKVRJNA-PPOCWRSBSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta expressed in insect cells after 30 mins
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 332.4, ALogP 3.58, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)/C=C\CCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: HRKYCRIVTWSVJU-ZONRLMOZSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta expressed in insect cells after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.38, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIKey: SFYISUPIFOZKLQ-CXAGYDPISA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 338.36, ALogP 1.07, HBA 4, HBD 4, PSA 98.66, QED 0.38
Compound (SMILES): C[C@@H](O)[C@H](C(=O)NO)N1Cc2cc(C#Cc3ccccc3)ccc2C1=O
InChIKey: MAHVDVUERRJIPE-FZKQIMNGSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.37, ALogP 1.3, HBA 4, HBD 3, PSA 89.87, QED 0.44
Compound (SMILES): C[C@@H](O)[C@H](C(=O)NO)n1[nH]c2cc(C#Cc3ccccc3)ccc2c1=O
InChIKey: YVUWWXGEAKZKOR-SJKOYZFVSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.36, ALogP 1.16, HBA 5, HBD 4, PSA 107.35, QED 0.32
Compound (SMILES): C[C@@H](O)[C@H](C(=O)NO)N1Cc2cc(Br)ccc2C1=O
InChIKey: MHTASTDLPOICHL-LHLIQPBNSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 > 61000 nM (pChEMBL 4.215000152587891)
Descriptors: MW 329.15, ALogP 0.66, HBA 4, HBD 3, PSA 89.87, QED 0.56
Compound (SMILES): C[C@@H](O)[C@H](C(=O)NO)N1Cc2cc(-c3ccccc3)ccc2C1=O
InChIKey: BHMWZCACPHNHCA-BDJLRTHQSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 326.35, ALogP 1.56, HBA 4, HBD 3, PSA 89.87, QED 0.59
Compound (SMILES): C[C@@H](O)[C@H](C(=O)NO)N1Cc2ccc(C#Cc3ccccc3)cc2C1=O
InChIKey: KXEDMVWKLIIPEJ-FZKQIMNGSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 350.37, ALogP 1.3, HBA 4, HBD 3, PSA 89.87, QED 0.44
Compound (SMILES): C[C@@H](O)[C@H](C(=O)NO)N1Cc2cc(-c3ccc(-c4ccccc4)cc3)ccc2C1=O
InChIKey: ASMHFJYLMSBVRY-IVZQSRNASA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.45, ALogP 3.23, HBA 4, HBD 3, PSA 89.87, QED 0.45
Compound (SMILES): C[C@@H](O)[C@H](C(=O)NO)N1Cc2cc(-c3ccc(C#Cc4ccccc4)cc3)ccc2C1=O
InChIKey: AAHKRPJUJSRJCK-MZNJEOGPSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 426.47, ALogP 2.96, HBA 4, HBD 3, PSA 89.87, QED 0.34
Compound (SMILES): C[C@@H](O)[C@H](C(=O)NO)N1Cc2cc(C#Cc3ccc(-c4ccccc4)cc3)ccc2C1=O
InChIKey: SCYFEMLPLHOLBE-MZNJEOGPSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.47, ALogP 2.96, HBA 4, HBD 3, PSA 89.87, QED 0.34
Compound (SMILES): C[C@@H](O)[C@H](C(=O)NO)N1Cc2cc(C#Cc3cccc(-c4ccccc4)c3)ccc2C1=O
InChIKey: APCRICKLDKEDMG-MZNJEOGPSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 426.47, ALogP 2.96, HBA 4, HBD 3, PSA 89.87, QED 0.34
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)NCc1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIKey: MGFWWJBSMCEOSR-RDTXWAMCSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 201.4 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.41, ALogP 1.14, HBA 4, HBD 5, PSA 110.69, QED 0.31
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)NCCc1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIKey: ATIZCUSSSKMCKM-DNVCBOLYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 1268.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 381.43, ALogP 1.18, HBA 4, HBD 5, PSA 110.69, QED 0.29
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCC(c2ccc(C#Cc3ccccc3)cc2)C1)C(=O)NO
InChIKey: FRRPRZPPVVXFEE-PMYDAVCKSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 407.47, ALogP 1.84, HBA 4, HBD 4, PSA 101.9, QED 0.35
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCC(c2cccc(C#Cc3ccccc3)c2)C1)C(=O)NO
InChIKey: WZQOKONWHOKILD-PMYDAVCKSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 146.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 407.47, ALogP 1.84, HBA 4, HBD 4, PSA 101.9, QED 0.35
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCCC(c2ccc(C#Cc3ccccc3)cc2)C1)C(=O)NO
InChIKey: MNDIBTAFPUIEAR-PNWAUMQTSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 386.7 nM (pChEMBL 6.409999847412109)
Descriptors: MW 421.5, ALogP 2.23, HBA 4, HBD 4, PSA 101.9, QED 0.35
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCC(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO
InChIKey: SRSVRACVPWREJZ-VGOFRKELSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 421.5, ALogP 2.23, HBA 4, HBD 4, PSA 101.9, QED 0.35
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO
InChIKey: ZSKNDLGCDCAKBM-DYESRHJHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 422.49, ALogP 1.17, HBA 5, HBD 4, PSA 105.14, QED 0.34
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(-c3ccccc3)cc2)CC1)C(=O)NO
InChIKey: JYMZSYTWTONPKT-DNVCBOLYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 398.46, ALogP 1.44, HBA 5, HBD 4, PSA 105.14, QED 0.45
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCC(c2ccc(-c3ccccc3)cc2)CC1)C(=O)NO
InChIKey: CLSVZDVMSBFQPQ-FOIQADDNSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 397.48, ALogP 2.5, HBA 4, HBD 4, PSA 101.9, QED 0.46
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCC(c2ccccc2)CC1)C(=O)NO
InChIKey: UECLKCDXMYXTJW-BXUZGUMPSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 3944.5 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.38, ALogP 0.83, HBA 4, HBD 4, PSA 101.9, QED 0.49
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCC(C#Cc2ccccc2)CC1)C(=O)NO
InChIKey: HPQPBKRFFVJYJP-CZUORRHYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 345.4, ALogP 0.71, HBA 4, HBD 4, PSA 101.9, QED 0.37
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccn3)cc2)CC1)C(=O)NO
InChIKey: XBAAVWKNUVDABL-OXQOHEQNSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.47, ALogP 0.57, HBA 6, HBD 4, PSA 118.03, QED 0.32
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3cccnc3)cc2)CC1)C(=O)NO
InChIKey: OXRGNJOEHADZPH-OXQOHEQNSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 423.47, ALogP 0.57, HBA 6, HBD 4, PSA 118.03, QED 0.32
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccncc3)cc2)CC1)C(=O)NO
InChIKey: RECZGUILBPOLER-OXQOHEQNSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.47, ALogP 0.57, HBA 6, HBD 4, PSA 118.03, QED 0.32
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3cccs3)cc2)CC1)C(=O)NO
InChIKey: BGMLRMYNTMCKBD-DNVCBOLYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 428.51, ALogP 1.23, HBA 6, HBD 4, PSA 105.14, QED 0.33
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3cnccn3)cc2)CC1)C(=O)NO
InChIKey: IUEQDTMAMMDMQA-DNVCBOLYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 424.46, ALogP -0.04, HBA 7, HBD 4, PSA 130.92, QED 0.31
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(-c3cncs3)cc2)CC1)C(=O)NO
InChIKey: LUBBSDRAWJIGCU-MLGOLLRUSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 405.48, ALogP 0.9, HBA 7, HBD 4, PSA 118.03, QED 0.43
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(-c3ccc(N4CCOCC4)cc3)cc2)CC1)C(=O)NO
InChIKey: XSZJRXSXBWDQIM-WZONZLPQSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 483.57, ALogP 1.28, HBA 7, HBD 4, PSA 117.61, QED 0.36
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(O)cc3)cc2)CC1)C(=O)NO
InChIKey: VDIMAFIACGSBAY-IIBYNOLFSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.48, ALogP 0.88, HBA 6, HBD 5, PSA 125.37, QED 0.27
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(N)cc3)cc2)CC1)C(=O)NO
InChIKey: PMZMHGQYLUMAAU-IIBYNOLFSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 437.5, ALogP 0.76, HBA 6, HBD 5, PSA 131.16, QED 0.21
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(Cl)cc3)cc2)CC1)C(=O)NO
InChIKey: GTDGFYKUFMXPAI-IIBYNOLFSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 456.93, ALogP 1.83, HBA 5, HBD 4, PSA 105.14, QED 0.32
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1)C(=O)NO
InChIKey: GXLPANUCGDDVAH-IIBYNOLFSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.48, ALogP 1.31, HBA 5, HBD 4, PSA 105.14, QED 0.33
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc2)CC1)C(=O)NO
InChIKey: YUXNOHUYFPDSCM-IIBYNOLFSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 490.48, ALogP 2.19, HBA 5, HBD 4, PSA 105.14, QED 0.3
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(CC#N)cc3)cc2)CC1)C(=O)NO
InChIKey: ZHCLMQVPKNSSCE-WZONZLPQSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 461.52, ALogP 1.24, HBA 6, HBD 4, PSA 128.93, QED 0.3
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(CO)cc3)cc2)CC1)C(=O)NO
InChIKey: FBNDPTOYIWHJKI-VGOFRKELSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.51, ALogP 0.67, HBA 6, HBD 5, PSA 125.37, QED 0.26
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)CC1)C(=O)NO
InChIKey: FVDMNHPWCUHPEX-QFQXNSOFSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 521.62, ALogP 1.01, HBA 7, HBD 4, PSA 117.61, QED 0.25
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(N4CCOCC4)cc3)cc2)CC1)C(=O)NO
InChIKey: CEAFCCIILHKECC-CJFMBICVSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 507.59, ALogP 1.01, HBA 7, HBD 4, PSA 117.61, QED 0.27
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(N4CCNCC4)cc3)cc2)CC1)C(=O)NO
InChIKey: VPNFEIOEFCUCOJ-CJFMBICVSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 506.61, ALogP 0.58, HBA 7, HBD 5, PSA 120.41, QED 0.23
Compound (SMILES): CC(C)(O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO
InChIKey: TZAOADWGCUDGTN-NRFANRHFSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 436.51, ALogP 1.56, HBA 5, HBD 4, PSA 105.14, QED 0.33
Compound (SMILES): CC(C)(O)[C@@H](NC(=O)N1CCC(c2ccc(-c3ccccc3)cc2)CC1)C(=O)NO
InChIKey: RHCXPLPMJZEDSM-FQEVSTJZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 411.5, ALogP 2.89, HBA 4, HBD 4, PSA 101.9, QED 0.45
Compound (SMILES): CC(C)(O)[C@@H](NC(=O)N1CCN(c2ccc(-c3ccccc3)cc2)CC1)C(=O)NO
InChIKey: SIVILNBKTVDFQQ-IBGZPJMESA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 412.49, ALogP 1.83, HBA 5, HBD 4, PSA 105.14, QED 0.44
Compound (SMILES): NC[C@@H](NC(=O)N1CCC(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO
InChIKey: ICALIFPVALCWRY-OAQYLSRUSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 163.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 406.49, ALogP 1.81, HBA 4, HBD 4, PSA 107.69, QED 0.35