lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)Oc1ccccc1)CC2
InChIKey: KIAPEBGFUHDXCH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Fluorescence Polarization Assay: The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product #R8139). IMAP® technology has been applied previously to phosphodiesterase assays (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate.
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 440.89, ALogP 3.77, HBA 7, HBD 0, PSA 86.67, QED 0.43
Compound (SMILES): COC[C@H](C)Oc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: PLNKNZZMKKDMRV-HNNXBMFYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Fluorescence Polarization Assay: The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product #R8139). IMAP® technology has been applied previously to phosphodiesterase assays (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate.
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 478.94, ALogP 3.45, HBA 8, HBD 0, PSA 94.74, QED 0.39
Compound (SMILES): CC(C)Oc1nc(-c2cccnc2)nc2c1CN(C(=O)Nc1ccc3ccn(C)c3c1)CC2
InChIKey: HSBPKKKNACGVER-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Fluorescence Polarization Assay: The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product #R8139). IMAP® technology has been applied previously to phosphodiesterase assays (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate.
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 442.52, ALogP 4.41, HBA 6, HBD 1, PSA 85.17, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)N2CCc3nc(-c4ccc(Cl)nc4)nc(OC(C)C)c3C2)cn1
InChIKey: RUXQZFYHUZKTJB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Fluorescence Polarization Assay: The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product #R8139). IMAP® technology has been applied previously to phosphodiesterase assays (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 438.92, ALogP 4.27, HBA 6, HBD 1, PSA 93.13, QED 0.61
Compound (SMILES): COc1cc(NC(=O)N2CCc3nc(-c4ccc(Cl)nc4)nc(OC4CCOC4)c3C2)ccn1
InChIKey: OZPYHEOGSYUAKC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Fluorescence Polarization Assay: The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product #R8139). IMAP® technology has been applied previously to phosphodiesterase assays (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate.
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 482.93, ALogP 3.35, HBA 8, HBD 1, PSA 111.59, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)N2CCc3nc(-c4ccc(Cl)nc4)nc(OC(C)C)c3C2)cn1
InChIKey: OSCCZCVJMNUCNR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Fluorescence Polarization Assay: The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product #R8139). IMAP® technology has been applied previously to phosphodiesterase assays (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate.
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 423.9, ALogP 3.88, HBA 6, HBD 0, PSA 81.1, QED 0.59
Compound (SMILES): CC(C)Oc1nc(-c2cccnc2)nc2c1CN(c1nc3ccccc3o1)CC2
InChIKey: UVKZTSCLRRQDOE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Fluorescence Polarization Assay: The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product #R8139). IMAP® technology has been applied previously to phosphodiesterase assays (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate.
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.44, ALogP 4.03, HBA 7, HBD 0, PSA 77.17, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCc4nc(-c5cccnc5)nc(OC(C)C)c4C3)cc2n1
InChIKey: RJOZKRXTKBJJLG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Fluorescence Polarization Assay: The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product #R8139). IMAP® technology has been applied previously to phosphodiesterase assays (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 444.5, ALogP 3.41, HBA 7, HBD 1, PSA 106.12, QED 0.5
Compound (SMILES): COc1cc2ncnc(N3CCSC(c4ccccc4)C3)c2cc1OC
InChIKey: RFYPBJSGNUAGII-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: PDE10A inhibition assay.
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 367.47, ALogP 3.94, HBA 6, HBD 0, PSA 47.48, QED 0.7
Compound (SMILES): COc1cccc(C2CN(c3ncnc4cc(OC)c(OC)cc34)CCN2)c1
InChIKey: UOTSBRNCNJRGNJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: PDE10A inhibition assay.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 380.45, ALogP 2.81, HBA 7, HBD 1, PSA 68.74, QED 0.73
Compound (SMILES): COc1cc2ncnc(N3CCOC(c4ccc(C)cc4)C3)c2cc1OC
InChIKey: MKZPZJHRWMNYJL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: PDE10A inhibition assay.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 365.43, ALogP 3.53, HBA 6, HBD 0, PSA 56.71, QED 0.7
Compound (SMILES): COc1cccc([C@@H]2CN(c3ncnc4cc(OC)c(OC)cc34)CCN2)c1
InChIKey: UOTSBRNCNJRGNJ-SFHVURJKSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: PDE10A inhibition assay.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 380.45, ALogP 2.81, HBA 7, HBD 1, PSA 68.74, QED 0.73
Compound (SMILES): COc1cccc([C@H]2CN(c3ncnc4cc(OC)c(OC)cc34)CCN2)c1
InChIKey: UOTSBRNCNJRGNJ-GOSISDBHSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: PDE10A inhibition assay.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 380.45, ALogP 2.81, HBA 7, HBD 1, PSA 68.74, QED 0.73
Compound (SMILES): COc1cc2ncnc(N3CCN[C@@H](c4ccccc4)C3)c2cc1OC
InChIKey: LNFYDQVNAJLLGY-QGZVFWFLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: PDE10A inhibition assay.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 350.42, ALogP 2.8, HBA 6, HBD 1, PSA 59.51, QED 0.78
Compound (SMILES): COc1cc2ncnc(N3CCNC(c4cc(OC)c(OC)c(OC)c4)C3)c2cc1OC
InChIKey: MFURIWDPBUYKQD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: PDE10A inhibition assay.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 440.5, ALogP 2.82, HBA 9, HBD 1, PSA 87.2, QED 0.6
Compound (SMILES): COc1cc2ncnc(N3CCNC(c4ccccc4OC)C3)c2cc1OC
InChIKey: OUFNJXGYBQHBRF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: PDE10A inhibition assay.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 380.45, ALogP 2.81, HBA 7, HBD 1, PSA 68.74, QED 0.73
Compound (SMILES): COc1cc2ncnc(N3CCOC(c4ccc(F)cc4)C3)c2cc1OC
InChIKey: LZQXWAIFJJNBHE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: PDE10A inhibition assay.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.4, ALogP 3.36, HBA 6, HBD 0, PSA 56.71, QED 0.7
Compound (SMILES): COc1cc2ncnc(N3CCOC(c4ccc(Cl)cc4)C3)c2cc1OC
InChIKey: QFABJLGPZFVSDM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: PDE10A inhibition assay.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.85, ALogP 3.88, HBA 6, HBD 0, PSA 56.71, QED 0.68
Compound (SMILES): COc1cc2ncnc(N3CCOC(c4ccc(C(F)(F)F)cc4)C3)c2cc1OC
InChIKey: XAIODTXFYVURIH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: PDE10A inhibition assay.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 419.4, ALogP 4.24, HBA 6, HBD 0, PSA 56.71, QED 0.63
Compound (SMILES): COc1cc2ncnc(N3CCOC(c4ccccc4Cl)C3)c2cc1OC
InChIKey: IOEQFAGLFGODLE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: PDE10A inhibition assay.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 385.85, ALogP 3.88, HBA 6, HBD 0, PSA 56.71, QED 0.68
Compound (SMILES): COc1cc2ncnc(N3CCNC(c4ccc(N(C)C)cc4)C3)c2cc1OC
InChIKey: DXRZESFNPPSWAJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: PDE10A inhibition assay.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.49, ALogP 2.86, HBA 7, HBD 1, PSA 62.75, QED 0.72
Compound (SMILES): COc1cc2ncnc(N3CCNC(c4ccc5c(c4)OCO5)C3)c2cc1OC
InChIKey: XLFCKLVOPQITOU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: PDE10A inhibition assay.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 394.43, ALogP 2.53, HBA 8, HBD 1, PSA 77.97, QED 0.72
Compound (SMILES): COc1cc2ncnc(N3CCNC(c4cc(Cl)ccc4Cl)C3)c2cc1OC
InChIKey: KIOKPJQKQIEGPJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: PDE10A inhibition assay.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 419.31, ALogP 4.1, HBA 6, HBD 1, PSA 59.51, QED 0.69
Compound (SMILES): COc1ncccc1-c1cc(-n2cnc3cc(C(C)(C)O)ccc32)ccn1
InChIKey: UAVPSICJASWJLP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using GABA receptor.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 360.42, ALogP 3.72, HBA 6, HBD 1, PSA 73.06, QED 0.6
Compound (SMILES): CC(C)(O)c1ccc2c(c1)ncn2-c1ccnc(-c2cccnc2Cl)c1
InChIKey: YDTLVCLHQUJXFS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using GABA receptor.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 364.84, ALogP 4.36, HBA 5, HBD 1, PSA 63.83, QED 0.55
Compound (SMILES): CC(C)(O)c1ccc2c(c1)ncn2-c1ccnc(-c2ccncc2F)c1
InChIKey: JJDOSDBXSABYSI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using GABA receptor.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 348.38, ALogP 3.85, HBA 5, HBD 1, PSA 63.83, QED 0.61
Compound (SMILES): CC(C)(O)c1ccc2c(c1)ncn2-c1ccnc(-c2ccncc2C#N)c1
InChIKey: QOWIAVHXHUICLQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using GABA receptor.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 355.4, ALogP 3.58, HBA 6, HBD 1, PSA 87.62, QED 0.61
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(/C=N/OC(C)(C)C)cc2n1Cc1ccccc1
InChIKey: JEGKZPVHAYTSHK-MWBNBJEGSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 517.62, ALogP 7.17, HBA 4, HBD 1, PSA 55.62, QED 0.2
Compound (SMILES): CCO/N=C(\C)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: GXDBVZGLGDPSNX-QXUDOOCXSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 503.59, ALogP 6.78, HBA 4, HBD 1, PSA 55.62, QED 0.2
Compound (SMILES): CO/N=C(\C)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: AGCSCYUABDUONY-HNSNBQBZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 489.57, ALogP 6.39, HBA 4, HBD 1, PSA 55.62, QED 0.23
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCN(C(=O)OC(C)(C)C)C3)cc2n1Cc1ccccc1
InChIKey: IQAXQAVGHYYJIH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 603.71, ALogP 7.41, HBA 5, HBD 1, PSA 72.8, QED 0.23
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCNC3)cc2n1Cc1ccccc1
InChIKey: CGDOSNPQJHUARH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 503.59, ALogP 5.76, HBA 4, HBD 2, PSA 55.29, QED 0.32
Compound (SMILES): CCOC(=O)c1ccc2c(C(=O)NCc3cccc(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIKey: ZLDRRSPNTZABIH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 473.55, ALogP 5.45, HBA 5, HBD 1, PSA 73.22, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIKey: XJJGASVWGNUULI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 491.54, ALogP 5.59, HBA 5, HBD 1, PSA 73.22, QED 0.33
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCOC3)cc2n1Cc1ccccn1
InChIKey: IQQMPJUIIDFZSU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 505.57, ALogP 5.58, HBA 5, HBD 1, PSA 65.38, QED 0.34
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCCC3)cc2n1Cc1ccccn1
InChIKey: MYBUZOBHDGZZOQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 503.59, ALogP 6.74, HBA 4, HBD 1, PSA 56.15, QED 0.29
Compound (SMILES): COCCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIKey: DAMFAMIMQYZEMF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 493.55, ALogP 5.44, HBA 5, HBD 1, PSA 65.38, QED 0.3
Compound (SMILES): C#CCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIKey: IKKMKCRCPSJCLP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 473.52, ALogP 5.43, HBA 4, HBD 1, PSA 56.15, QED 0.35
Compound (SMILES): CC(C)COc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIKey: KHCSHIRIULLQAS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.58, ALogP 6.45, HBA 4, HBD 1, PSA 56.15, QED 0.29
Compound (SMILES): CCCCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIKey: LPDOFGUBFKUFGD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 491.58, ALogP 6.6, HBA 4, HBD 1, PSA 56.15, QED 0.25
Compound (SMILES): CCCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIKey: OQDIORVDAGDZKV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 477.56, ALogP 6.21, HBA 4, HBD 1, PSA 56.15, QED 0.31
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(/C=N/N(C)C)cc2n1Cc1ccccn1
InChIKey: KGNSBBXYNCSVSP-MHDJOFBISA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 489.57, ALogP 5.31, HBA 5, HBD 1, PSA 62.52, QED 0.27
Compound (SMILES): CO/N=C/c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIKey: NGISWOXSQXABKS-VWJSQJICSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 476.53, ALogP 5.4, HBA 5, HBD 1, PSA 68.51, QED 0.27
Compound (SMILES): CC(=O)NC(C)c1ccc(OC2CN(c3ccc(C(C)(C)C)cc3)C2)cc1
InChIKey: DQVXTHRIKLWKCN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 366.51, ALogP 4.45, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CC(=O)NC(C)c1ccc(OC2CN(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: QDRIDKYKWXKJRI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 368.43, ALogP 2.92, HBA 5, HBD 1, PSA 60.03, QED 0.88
Compound (SMILES): CC(=O)NC(C)c1ccc(OC2CN(c3ccc(OC4CC4)cc3)C2)cc1
InChIKey: GOVXBLMYKAUGOI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 366.46, ALogP 3.69, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): CC(=O)NC(C)c1ccc(OC2CN(c3ccc(OC4CCC4)cc3)C2)cc1
InChIKey: UUGXOZZOPHIYCM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 380.49, ALogP 4.08, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): CCOc1ccc(N2CC(Oc3ccc(C(C)NC(C)=O)cc3)C2)cc1
InChIKey: PYMIBEHOGAKRBK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.45, ALogP 3.55, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): CC(=O)NC(C)c1ccc(OC2CN(c3ccc(OC4CCCC4)cc3)C2)cc1
InChIKey: NXRWALCUKJVWST-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 394.52, ALogP 4.47, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): CCNc1ncc(N2CC(Oc3ccc(C(C)NC(C)=O)cc3)C2)cn1
InChIKey: KZJAAXGHSBEUKO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.44, ALogP 2.37, HBA 6, HBD 2, PSA 79.38, QED 0.79
Compound (SMILES): CC(=O)NC(C)c1ccc(OC2CN(c3ncc(Br)cn3)C2)cc1
InChIKey: CBKNHQRILNEGAA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 391.27, ALogP 2.7, HBA 5, HBD 1, PSA 67.35, QED 0.85
Compound (SMILES): CCCOc1ccc(N2CC(Oc3ccc(C(C)NC(C)=O)cc3)C2)cn1
InChIKey: XZRWOSRMHWZVTH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 369.46, ALogP 3.34, HBA 5, HBD 1, PSA 63.69, QED 0.77
Compound (SMILES): CC(=O)NC(C)c1ccc(OC2CN(c3cnc(OC4CCC4)nc3)C2)cc1
InChIKey: UZFHWFXHSHIGKI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 382.46, ALogP 2.87, HBA 6, HBD 1, PSA 76.58, QED 0.79
Compound (SMILES): CC(=O)NC(C)Cc1ccc(OC2CN(c3ccc(C(C)(C)C)cc3)C2)cc1
InChIKey: YBFGPFLYUGTUKD-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 380.53, ALogP 4.32, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCOc1ccc(N2CC(Oc3ccc(CC(C)NC(C)=O)cc3)C2)cc1
InChIKey: IVCFLXZKNJLREI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 368.48, ALogP 3.42, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CCCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)cc1
InChIKey: JUGKVPLFJCZLQF-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 368.48, ALogP 3.94, HBA 4, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIKey: YCLCQGOATAFIRH-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 380.49, ALogP 3.94, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3cnc(NC4CCC4)nc3)C2)cc1
InChIKey: DGIITDCLEWIALQ-AWEZNQCLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 381.48, ALogP 2.91, HBA 6, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc4c(c3)OCCCO4)C2)cc1
InChIKey: ACXIZUOANUCRON-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 382.46, ALogP 3.31, HBA 5, HBD 1, PSA 60.03, QED 0.86
Compound (SMILES): CCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(OC)c1
InChIKey: BTSLKPBDGARYKE-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 384.48, ALogP 3.56, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc4c(c3)OCC(C)(C)CO4)C2)cc1
InChIKey: RTQKXAVOUKBVKT-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 410.51, ALogP 3.95, HBA 5, HBD 1, PSA 60.03, QED 0.81
Compound (SMILES): CCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)cc1
InChIKey: PYMIBEHOGAKRBK-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 354.45, ALogP 3.55, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): COc1cc(OC2CCC2)ccc1N1CC(Oc2ccc([C@H](C)NC(C)=O)cc2)C1
InChIKey: NLJSITOYFFCMMK-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 410.51, ALogP 4.09, HBA 5, HBD 1, PSA 60.03, QED 0.71
Compound (SMILES): CCCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(OC)c1
InChIKey: OMSNHBNKSBDDSL-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 398.5, ALogP 3.95, HBA 5, HBD 1, PSA 60.03, QED 0.69
Compound (SMILES): COc1ccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(C#N)c1
InChIKey: CGCHRCDXECCTNF-AWEZNQCLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 365.43, ALogP 3.03, HBA 5, HBD 1, PSA 74.59, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc(C(F)(F)F)cc3C#N)C2)cc1
InChIKey: ULFNRIQGIZGRIF-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.4, ALogP 4.04, HBA 4, HBD 1, PSA 65.36, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: QDRIDKYKWXKJRI-AWEZNQCLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 368.43, ALogP 2.92, HBA 5, HBD 1, PSA 60.03, QED 0.88
Compound (SMILES): CCCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(C#N)c1
InChIKey: CNDXXFBZMHYPFR-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 393.49, ALogP 3.81, HBA 5, HBD 1, PSA 74.59, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc4c(c3)OC(F)(F)O4)C2)cc1
InChIKey: LBCREIIGWVWBNX-LBPRGKRZSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 390.39, ALogP 3.47, HBA 5, HBD 1, PSA 60.03, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc4oc(C)nc4c3)C2)cc1
InChIKey: LWEMDOQIGXDBFG-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 365.43, ALogP 3.6, HBA 5, HBD 1, PSA 67.6, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc4oc(-c5ccccc5)nc4c3)C2)cc1
InChIKey: MWWXPNSNSKMOCG-KRWDZBQOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 427.5, ALogP 4.96, HBA 5, HBD 1, PSA 67.6, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc4c(c3)OCCCC4(C)C)C2)cc1
InChIKey: XHWQGLUGNOBREA-KRWDZBQOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 408.54, ALogP 4.6, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): CCOc1cccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1
InChIKey: WGURCWSGJJRQIH-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 354.45, ALogP 3.55, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): CCCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)N(C)C)cc3)C2)cc1
InChIKey: FZTQLMFVGJZAQA-KRWDZBQOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 397.52, ALogP 4.08, HBA 4, HBD 1, PSA 54.04, QED 0.73
Compound (SMILES): C[C@H](NC(=O)N(C)C)c1ccc(OC2CN(c3ccc(OC4CC4)cc3)C2)cc1
InChIKey: GCEPDPUDGADINQ-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 395.5, ALogP 3.83, HBA 4, HBD 1, PSA 54.04, QED 0.77
Compound (SMILES): C[C@H](NC(=O)N(C)C)c1ccc(OC2CN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIKey: AMDWIEGDQVFIMU-KRWDZBQOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.53, ALogP 4.08, HBA 4, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): C[C@H](NC(=O)N(C)C)c1ccc(OC2CN(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: PAPCETXLWSLFHT-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 397.48, ALogP 3.06, HBA 5, HBD 1, PSA 63.27, QED 0.84
Compound (SMILES): CCCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)C4CC4)cc3)C2)cc1
InChIKey: GZLQSVRIGRKSOD-KRWDZBQOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 394.52, ALogP 4.33, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): COc1cc(OCC2CC2)ccc1N1CC(Oc2ccc([C@H](C)NC(C)=O)cc2)C1
InChIKey: QMCHRYKGBAXNIO-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 410.51, ALogP 3.95, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): COc1cc(OC(C)C)ccc1N1CC(Oc2ccc([C@H](C)NC(C)=O)cc2)C1
InChIKey: RVMWJMOWSSCHGE-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 398.5, ALogP 3.95, HBA 5, HBD 1, PSA 60.03, QED 0.73
Compound (SMILES): CCC(C)Oc1ccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(OC)c1
InChIKey: FPHCKEQAPPNMKN-DJNXLDHESA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 412.53, ALogP 4.34, HBA 5, HBD 1, PSA 60.03, QED 0.66
Compound (SMILES): C[C@H](NC(=O)C1CC1)c1ccc(OC2CN(c3ccc(OC4CC4)cc3)C2)cc1
InChIKey: ZLVMVSWEDYKUJB-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 392.5, ALogP 4.08, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): C[C@H](NC(=O)C1CC1)c1ccc(OC2CN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIKey: QDLXUZFLYLPPKU-KRWDZBQOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 406.53, ALogP 4.33, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): C[C@H](NC(=O)C1CC1)c1ccc(OC2CN(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: VSGJITIHJAYWNR-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 394.47, ALogP 3.31, HBA 5, HBD 1, PSA 60.03, QED 0.81
Compound (SMILES): CCCOc1cccc(N2CC(Oc3ccc([C@H](C)NC(=O)N(C)C)cc3)C2)c1
InChIKey: RPZVHESTTAELFW-KRWDZBQOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 397.52, ALogP 4.08, HBA 4, HBD 1, PSA 54.04, QED 0.73
Compound (SMILES): COc1cc(OC2CC2)ccc1N1CC(Oc2ccc([C@H](C)NC(C)=O)cc2)C1
InChIKey: QRYOUKMAABLVPA-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 396.49, ALogP 3.7, HBA 5, HBD 1, PSA 60.03, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc(OC4CC4)cc3C)C2)cc1
InChIKey: HRUXQRDWXYOITO-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 380.49, ALogP 4, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3c(F)cc(OC4CC4)cc3F)C2)cc1
InChIKey: DODKMCHHKMEXES-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.44, ALogP 3.97, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc(OC4CCC4)cc3C#N)C2)cc1
InChIKey: GIGUAJSENCIPPT-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 405.5, ALogP 3.95, HBA 5, HBD 1, PSA 74.59, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc(OCC4CC4)cc3C#N)C2)cc1
InChIKey: VQCCPJSVPUTZIJ-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.5, ALogP 3.81, HBA 5, HBD 1, PSA 74.59, QED 0.72
Compound (SMILES): CCCOc1cccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1
InChIKey: GSFXZACUIXDVPK-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 368.48, ALogP 3.94, HBA 4, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3cccc(OCC(C)C)c3)C2)cc1
InChIKey: BFBXCNBSPIORHL-KRWDZBQOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 382.5, ALogP 4.19, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3cccc(OC(C)C)c3)C2)cc1
InChIKey: JCODAUWETFJFNA-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.48, ALogP 3.94, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): CCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)nc1
InChIKey: CHFAZHKWOPVBBQ-AWEZNQCLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 355.44, ALogP 2.95, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): CCCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)nc1
InChIKey: ZLYQZAXQLQPNPE-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 369.47, ALogP 3.34, HBA 5, HBD 1, PSA 63.69, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3cc4c(cc3F)OCCCO4)C2)cc1
InChIKey: MRCMUTDGOVHJHS-AWEZNQCLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 400.45, ALogP 3.45, HBA 5, HBD 1, PSA 60.03, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc(OCC4CC4(F)F)cc3F)C2)cc1
InChIKey: WTGXNJCQAYSVEY-MBIQTGHCSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 434.46, ALogP 4.32, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc(OC4CC4)cc3F)C2)cc1
InChIKey: SVHUYVUAEBCZEO-AWEZNQCLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.45, ALogP 3.83, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: ICSBFGAOBIQTBK-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 378.39, ALogP 4.17, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3cc4c(cc3F)OCCO4)C2)cc1
InChIKey: GLBDSTFXOIUSSG-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 386.42, ALogP 3.06, HBA 5, HBD 1, PSA 60.03, QED 0.86
Compound (SMILES): CCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(C#N)n1
InChIKey: QGYIXTMCQKMHEN-AWEZNQCLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 380.45, ALogP 2.82, HBA 6, HBD 1, PSA 87.48, QED 0.79
Compound (SMILES): CCCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(C#N)n1
InChIKey: QQLFYSKKSGHDHO-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.48, ALogP 3.21, HBA 6, HBD 1, PSA 87.48, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc(OCC4CC4)nc3C#N)C2)cc1
InChIKey: QVTXTHDGCAVPQM-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 406.49, ALogP 3.21, HBA 6, HBD 1, PSA 87.48, QED 0.72
Compound (SMILES): COc1cc(OCC2CC2(F)F)ccc1N1CC(Oc2ccc([C@H](C)NC(C)=O)cc2)C1
InChIKey: RRHHMGHXZSDAFW-BUSXIPJBSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 446.49, ALogP 4.19, HBA 5, HBD 1, PSA 60.03, QED 0.63
Compound (SMILES): CCOc1cc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(F)cn1
InChIKey: UZTCQCLXUUREOW-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 373.43, ALogP 3.08, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc(OCC4CC4)nc3)C2)cc1
InChIKey: RTNUPGRJZYBEJA-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 381.48, ALogP 3.34, HBA 5, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc(OCC4CC4)cc3F)C2)cc1
InChIKey: XZRJAPLYDLVTAQ-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 398.48, ALogP 4.08, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(F)c1
InChIKey: BYUGSVHDVKMFAH-AWEZNQCLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 372.44, ALogP 3.69, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc(OC4CC4)cc3OC3CC3)C2)cc1
InChIKey: VASFGFFUINDKMM-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 422.53, ALogP 4.23, HBA 5, HBD 1, PSA 60.03, QED 0.66
Compound (SMILES): CCCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(C)c1
InChIKey: XWBXHNBYOYEGLB-KRWDZBQOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.5, ALogP 4.25, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): CCCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(Cl)c1
InChIKey: OKLQMRYJMCLWBK-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 402.92, ALogP 4.59, HBA 4, HBD 1, PSA 50.8, QED 0.7