lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](C)C(=O)N[C@@H](C)CO
InChIKey: VFDSCNHSAXUNJQ-RNSMAMGESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for its binding affinity towards Cannabinoid receptor 1 [Inactive form(R) of CB1 receptor]
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 375.6, ALogP 5.88, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@H](C)C(=O)N[C@H](C)CO
InChIKey: VFDSCNHSAXUNJQ-SKCJVYAUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for its binding affinity towards Cannabinoid receptor 1 [Inactive form(R) of CB1 receptor]
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 375.6, ALogP 5.88, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NCCO
InChIKey: MWQCBVWCBTUPDQ-HZJYTTRNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for its binding affinity towards Cannabinoid receptor 1 [Inactive form(R) of CB1 receptor]
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 351.58, ALogP 5.69, HBA 2, HBD 2, PSA 49.33, QED 0.25
Compound (SMILES): CN(C)S(=O)(=O)NO
InChIKey: GJCGJVYGHHRTHL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 140.16, ALogP -1.23, HBA 3, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): CN(CC1CCc2nc(N)nc(N)c2C1)c1ccc(Cl)c(Cl)c1
InChIKey: SWRZVDTZHDWPDS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against purified dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 352.27, ALogP 3.19, HBA 5, HBD 2, PSA 81.06, QED 0.89
Compound (SMILES): CC(C)c1cccc(C(C)C)c1N1CCN(CCC2CCN(CC3COc4ccccc4O3)CC2)C1=O
InChIKey: PBTGVANSAJOWQK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 505.7, ALogP 6.12, HBA 4, HBD 0, PSA 45.25, QED 0.43
Compound (SMILES): Cc1cccc(C)c1N1CCN(CCC2CCN(CC3COc4ccccc4O3)CC2)C1=O
InChIKey: XEVPCWZBRVLBPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.6, ALogP 4.49, HBA 4, HBD 0, PSA 45.25, QED 0.65
Compound (SMILES): O=C1Nc2ccccc2CN1CC1CCN(CC2COc3ccccc3O2)CC1
InChIKey: KGMWQXLGOCKKNE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 393.49, ALogP 3.59, HBA 4, HBD 1, PSA 54.04, QED 0.86
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1ccc(Cl)c(Cl)c1)C2
InChIKey: QOFUANCNUPCYME-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against purified dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 338.24, ALogP 3.16, HBA 5, HBD 3, PSA 89.85, QED 0.8
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccccc3)c(C)nn12
InChIKey: NBWJVGCPMCIGMO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 322.46, ALogP 4.64, HBA 4, HBD 0, PSA 33.43, QED 0.66
Compound (SMILES): CCOc1ccc(OCC)c(N(C)CC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: MFXYIYYEAGBYLS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against purified dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 371.49, ALogP 2.68, HBA 7, HBD 2, PSA 99.52, QED 0.77
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(C#N)cc3)c(C)nn12
InChIKey: AAXYOUKKRCNYBM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 347.47, ALogP 4.51, HBA 5, HBD 0, PSA 57.22, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1
InChIKey: YNYVAXYTOIAEND-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 218.19, ALogP 0.26, HBA 5, HBD 2, PSA 109.54, QED 0.56
Compound (SMILES): O=S(=O)(NO)c1ccc(I)cc1
InChIKey: YNOGLIGOUAHYJD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 299.09, ALogP 0.96, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1)O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)NC(=O)c1ccc(Cl)cc1
InChIKey: RYOBLXRNTLNNIU-PMOLBWCYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory constant against purified human Steroid sulfatase
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 426.9, ALogP 3.97, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): N#CC1(OC(=O)Cc2ccccc2)CCN(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XACJCUXCVSVDBT-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human Steroid sulfatase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 461.93, ALogP 2.88, HBA 6, HBD 1, PSA 116.57, QED 0.68
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)CCCCC2.[Na+]
InChIKey: PTQVCBCJTQEDBH-MASZFTOSSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 2.6-4.8
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 388.44, ALogP 2.88, HBA 5, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): CC1CCCc2c1nn(-c1ccc(F)cc1)c2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: ILCRKQUEFJBZOU-QRYQHUSVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 1.7-2.6
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 388.44, ALogP 3.05, HBA 5, HBD 3, PSA 95.58, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc(C(F)(F)F)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)cc1.[Na+]
InChIKey: PVPHDQOXEKGLFT-STYNFMPRSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 480.46, ALogP 4.66, HBA 5, HBD 3, PSA 95.58, QED 0.39
Compound (SMILES): COc1cccc(-c2nc(C(F)(F)F)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)c1.[Na+]
InChIKey: CVAXZMOURBBQSN-JAXOOIEVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 496.46, ALogP 4.36, HBA 6, HBD 3, PSA 104.81, QED 0.36
Compound (SMILES): COc1cc(CNCC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: OUNHLGVVKWJLHP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against purified dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 373.46, ALogP 1.56, HBA 8, HBD 3, PSA 117.54, QED 0.67
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1cccc(Br)c1)C2
InChIKey: UAMDEXSCILGGGD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against purified dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 348.25, ALogP 2.62, HBA 5, HBD 3, PSA 89.85, QED 0.79
Compound (SMILES): CCc1c(CC(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1
InChIKey: YNIHIMLFYUSBMR-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.42, ALogP 2.58, HBA 4, HBD 2, PSA 94.03, QED 0.64
Compound (SMILES): COC(=O)C[C@H](O)C[C@H](O)/C=C/n1c(C(C)C)cc(-c2ccc(F)cc2)c1-c1cccc(Br)c1
InChIKey: XHNMVNVYJRNSAX-IJIRNXSHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat liver microsomal HMG-CoA reductase
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 530.43, ALogP 5.99, HBA 5, HBD 2, PSA 71.69, QED 0.33
Compound (SMILES): COC(=O)C[C@H](O)C[C@H](O)/C=C/n1c(C(C)C)cc(-c2ccc(F)cc2)c1-c1ccccc1
InChIKey: AJOXEQVJSPASSZ-OKRGKCMKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat liver microsomal HMG-CoA reductase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 451.54, ALogP 5.23, HBA 5, HBD 2, PSA 71.69, QED 0.44
Compound (SMILES): O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1c(Cl)cccc1Cl
InChIKey: ZJFDCQNJERMIKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 490.43, ALogP 5.18, HBA 4, HBD 0, PSA 45.25, QED 0.56
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)NCCO
InChIKey: ULQWKETUACYZLI-QNEBEIHSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for its binding affinity towards Cannabinoid receptor 1 [Inactive form(R) of CB1 receptor]
Measurement: Ki = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 349.56, ALogP 5.46, HBA 2, HBD 2, PSA 49.33, QED 0.27
Compound (SMILES): CCN(CC1CCc2nc(N)nc(N)c2C1)c1cc(OC)ccc1OC
InChIKey: VAGYLFHVULQBKC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against purified dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 357.46, ALogP 2.29, HBA 7, HBD 2, PSA 99.52, QED 0.82
Compound (SMILES): COC(=O)C[C@H](O)C[C@H](O)/C=C/n1c(C(C)C)cc(-c2ccccn2)c1-c1ccc(F)cc1
InChIKey: WDSUHJDFSGRQSL-NGSBPTJYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat liver microsomal HMG-CoA reductase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.53, ALogP 4.63, HBA 6, HBD 2, PSA 84.58, QED 0.46
Compound (SMILES): COc1ccc(OC)c(N(C)CC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: VAOOOSSVEKNDAZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against purified dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 343.43, ALogP 1.9, HBA 7, HBD 2, PSA 99.52, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1
InChIKey: UYGXLIUFUDWVHR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 218.19, ALogP 0.26, HBA 5, HBD 2, PSA 109.54, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: CZEFQTBSZRBFMF-BWTSREIZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory constant against purified human Steroid sulfatase
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 507.41, ALogP 3.63, HBA 5, HBD 1, PSA 92.78, QED 0.62
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(C)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: LGUCCMIEHUEPTE-AXPCQMCESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 502.57, ALogP 4.14, HBA 6, HBD 2, PSA 97.33, QED 0.48
Compound (SMILES): CCc1ccccc1C(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1CC.O=C(O)C(F)(F)F
InChIKey: WEBNVTAIYHSDRG-YRHLNFCOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 620.75, ALogP 6.3, HBA 6, HBD 2, PSA 97.33, QED 0.2
Compound (SMILES): CCc1ccccc1C(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1C.O=C(O)C(F)(F)F
InChIKey: IQVIBVNVTBEFDK-VLYFGHRVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 606.72, ALogP 6.04, HBA 6, HBD 2, PSA 97.33, QED 0.23
Compound (SMILES): O=C(Cc1ccccc1)OC1CCN(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YEUJUBHGRMJCBP-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human Steroid sulfatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.92, ALogP 2.99, HBA 5, HBD 1, PSA 92.78, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1)O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)CS(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZQTQESKMPTYKMW-PMOLBWCYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human Steroid sulfatase
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 461.97, ALogP 3.42, HBA 5, HBD 0, PSA 80.75, QED 0.62
Compound (SMILES): CC(C)CC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO
InChIKey: HHJKMUMZRIIHIU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 376.3, ALogP 1.58, HBA 4, HBD 3, PSA 95.5, QED 0.23
Compound (SMILES): O=C1c2ccccc2CN1CCC1CCN(CC2COc3ccccc3O2)CC1
InChIKey: AHGHHUGEWXNAIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 392.5, ALogP 3.58, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1cccc2ccccc12
InChIKey: DUKKAKKHERVCSN-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.46, ALogP 3.38, HBA 5, HBD 2, PSA 111.1, QED 0.33
Compound (SMILES): NC(=O)Cc1c(C2CC2)c(Cc2ccccc2-c2ccccc2)n2cccc(OCC(=O)O)c12
InChIKey: RMLGAGWBUQOFMZ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 454.53, ALogP 4.57, HBA 4, HBD 2, PSA 94.03, QED 0.39
Compound (SMILES): CCc1c(CC(N)=O)c2c(OCC(=O)O)cccn2c1Cc1cccc(Cl)c1
InChIKey: YLWWHCVCLJHJAY-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 400.86, ALogP 3.24, HBA 4, HBD 2, PSA 94.03, QED 0.61
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCn3ncnn3)cccn2c1Cc1cccc(Cl)c1
InChIKey: IFGJDUKIYADOQD-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory Phospholipase A2 (s-PLA2)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.88, ALogP 2.44, HBA 8, HBD 1, PSA 117.4, QED 0.33
Compound (SMILES): COC(=O)C[C@H](O)C[C@H](O)/C=C/n1c(C(C)C)cc(-c2cccc(Br)c2)c1-c1ccc(F)cc1
InChIKey: DBEXGLZBTDQPGD-IJIRNXSHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat liver microsomal HMG-CoA reductase
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 530.43, ALogP 5.99, HBA 5, HBD 2, PSA 71.69, QED 0.33
Compound (SMILES): COC(=O)C[C@H](O)C[C@H](O)/C=C/n1c(C(C)C)cc(-c2cccc(Cl)c2)c1-c1ccc(F)cc1
InChIKey: XJJSLIQTCQSYFK-IJIRNXSHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat liver microsomal HMG-CoA reductase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 485.98, ALogP 5.88, HBA 5, HBD 2, PSA 71.69, QED 0.37
Compound (SMILES): COC(=O)C[C@H](O)C[C@H](O)/C=C/n1c(C(C)C)cc(-c2ccccc2)c1-c1ccc(F)cc1
InChIKey: VRAWTYAHHFBMEC-OKRGKCMKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat liver microsomal HMG-CoA reductase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.54, ALogP 5.23, HBA 5, HBD 2, PSA 71.69, QED 0.44
Compound (SMILES): O=C(NN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)Cc1ccccc1)C2)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: JLAXGKPNMOZKMF-BWTSREIZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory constant against purified human Steroid sulfatase
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 477.97, ALogP 3.02, HBA 6, HBD 2, PSA 104.81, QED 0.62
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2ccc(C)cc2C)cc1
InChIKey: PUEQTWGTNQUURY-OFEZKSIWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 502.57, ALogP 4.52, HBA 6, HBD 2, PSA 97.33, QED 0.49
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCC1CCN(CC2COc3ccccc3O2)CC1
InChIKey: VODCXRCWROSAKX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.48, ALogP 3.22, HBA 5, HBD 0, PSA 59.08, QED 0.71
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)C(Cc1ccccc1Cl)CCC2.[Na+]
InChIKey: AKPNXXUJOXYUAH-MZHSXNQUSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.026-0.34
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 498.98, ALogP 4.93, HBA 5, HBD 3, PSA 95.58, QED 0.39
Compound (SMILES): CC(=O)OC[C@@]1(C)c2c(c3c(C)c(O)ccc3oc2=O)O[C@H]1C
InChIKey: JOKCBIMYYFXQLD-HUTHGQBESA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of the polymerization of tubulin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.32, ALogP 2.41, HBA 6, HBD 1, PSA 85.97, QED 0.68
Compound (SMILES): CC(=O)OC[C@@]1(C)c2c(c3c(C)c(O)ccc3oc2=O)O[C@@H]1C
InChIKey: JOKCBIMYYFXQLD-VVVCHXIZSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of the polymerization of tubulin
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 318.32, ALogP 2.41, HBA 6, HBD 1, PSA 85.97, QED 0.68
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1CC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: JBNLBSZHFXCFAS-LGCQQFNGSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 424.5, ALogP 3.14, HBA 5, HBD 2, PSA 111.1, QED 0.52
Compound (SMILES): NC(=O)[C@H]1CCCCNC(=O)C[C@H](N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: WMMWJBFBADMJIK-ZQKWFRRKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 781.92, ALogP -0.4, HBA 8, HBD 10, PSA 294.8, QED 0.06
Compound (SMILES): O=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCc1cccc2ccccc12
InChIKey: HRTXTRXQAJEBMK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.51, ALogP 5.06, HBA 2, HBD 2, PSA 66.4, QED 0.47
Compound (SMILES): O=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: CCEDGPLTQRLYHE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 436.51, ALogP 4.43, HBA 2, HBD 3, PSA 82.19, QED 0.43
Compound (SMILES): CCc1c(CC(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: ZDVUQFJQSSYSFB-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.52, ALogP 4.25, HBA 4, HBD 2, PSA 94.03, QED 0.41
Compound (SMILES): CCc1c(CC(N)=O)c2c(OCC(O)CC)cccn2c1Cc1cccc(Cl)c1
InChIKey: GHNRIQBWVAOEPL-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 414.93, ALogP 3.92, HBA 4, HBD 2, PSA 76.96, QED 0.56
Compound (SMILES): CCc1c(Cc2ccccc2)c2ccc(OCCCC(=O)O)cn2c1C(=O)C(N)=O
InChIKey: FRFVHHUOOWUINA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA phospholipase A2 incubated for 30 mins by automatic plate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 408.45, ALogP 3, HBA 5, HBD 2, PSA 111.1, QED 0.3
Compound (SMILES): O=C1C=C(c2cc[n+]([O-])cc2)S(=O)(=O)c2ccccc21
InChIKey: DEJHSRXKZAXUKS-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease was evaluated
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 287.3, ALogP 1.33, HBA 4, HBD 0, PSA 78.15, QED 0.59
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)C(Cc1ccccc1)CCC2.[Na+]
InChIKey: SMGVWQVIQANSCV-GYOUDHNZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.047-0.098
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 464.54, ALogP 4.27, HBA 5, HBD 3, PSA 95.58, QED 0.44
Compound (SMILES): CCc1c(C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1cccc2ccccc12
InChIKey: UEQPXAXBHHRFKN-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.45, ALogP 3.81, HBA 4, HBD 2, PSA 94.03, QED 0.49
Compound (SMILES): O=c1cccccc1O
InChIKey: MDYOLVRUBBJPFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 122.12, ALogP 0.75, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: OQIKSFAMWBMLCU-NVCPMKERSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 823.96, ALogP -0.22, HBA 8, HBD 10, PSA 297.88, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: IIGKWRHCFOEMQY-BXXNOCLASA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1155.39
Compound (SMILES): COC(=O)COc1cccn2c(Cc3ccccc3-c3ccccc3)c(C3CCCC3)c(C(=O)C(N)=O)c12
InChIKey: CEORYCIHZYGPKX-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 510.59, ALogP 5.07, HBA 6, HBD 1, PSA 100.1, QED 0.19
Compound (SMILES): O=C1C=C(c2ccc[n+]([O-])c2)S(=O)(=O)c2ccccc21
InChIKey: YKWJMMLEICAOCE-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease was evaluated
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 287.3, ALogP 1.33, HBA 4, HBD 0, PSA 78.15, QED 0.59
Compound (SMILES): Cc1nc(N(C)C)ncc1C(=O)O
InChIKey: VPJJRVRVZCLDGF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 181.19, ALogP 0.55, HBA 4, HBD 1, PSA 66.32, QED 0.72
Compound (SMILES): COc1cc(/C=C\c2cccs2)cc(OC)c1
InChIKey: URRYDXXEGGXDQJ-WAYWQWQTSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 246.33, ALogP 3.94, HBA 3, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)C(c1ccccc1)CCC2.[Na+]
InChIKey: HNRNNFJBBJHULJ-WSKRVYPCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.73-10
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 450.51, ALogP 4.08, HBA 5, HBD 3, PSA 95.58, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NO)cc1
InChIKey: UIBGOVKOYKPDFL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 230.25, ALogP 0.31, HBA 4, HBD 3, PSA 95.5, QED 0.65
Compound (SMILES): O=S(=O)(NO)c1ccc(F)cc1
InChIKey: BLBYFZDCNCBJTH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 191.18, ALogP 0.49, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): O=S(=O)(Cc1ccccc1)NO
InChIKey: AUBKGBIPPZSEKF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 187.22, ALogP 0.5, HBA 3, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): CC1=C(O)C(C)(Cc2ccc(-c3ccc(CO)cc3)cc2)SC1=O
InChIKey: AFWKLTKWLJSPBV-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 340.44, ALogP 4.25, HBA 4, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCCN(c2nsc3ccccc23)CC1
InChIKey: AEOVKEFMKKZVSG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 454.64, ALogP 4.3, HBA 6, HBD 0, PSA 56.75, QED 0.48
Compound (SMILES): OC(CCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)cc1
InChIKey: BBNORVNMDRYYOB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.44, ALogP 3.6, HBA 5, HBD 1, PSA 52.74, QED 0.72
Compound (SMILES): O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: ACFQQGWJDCVCLT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 428.56, ALogP 3.74, HBA 7, HBD 0, PSA 69.89, QED 0.65
Compound (SMILES): CCC(CC)C(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: CESDOZXVCJXCAA-BYOZFXFFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 558.68, ALogP 5.56, HBA 6, HBD 2, PSA 97.33, QED 0.32
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)CCC2.[Na+]
InChIKey: MEZUGBWBMIFOMY-SLEGYBFZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 2.1-54
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 360.39, ALogP 2.1, HBA 5, HBD 3, PSA 95.58, QED 0.7
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)CCCC2.[Na+]
InChIKey: TXGPLLZKEPPMIH-QIARAQRVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 3.1-9.1
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 374.41, ALogP 2.49, HBA 5, HBD 3, PSA 95.58, QED 0.69
Compound (SMILES): Cc1cc(C)cc(-c2c(-c3ccc(F)cc3)nc(C(C)C)n2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1.[Na+]
InChIKey: UXHXGMRLYUQBHF-QXYLVLIFSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 466.55, ALogP 5.15, HBA 5, HBD 3, PSA 95.58, QED 0.41
Compound (SMILES): CCC(C)C1CCCc2c1nn(-c1ccc(F)cc1)c2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: HBAJVZIRDZQCQN-DAXASUHHSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 1.9-5.3
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 430.52, ALogP 4.08, HBA 5, HBD 3, PSA 95.58, QED 0.56
Compound (SMILES): CCC1CCCc2c1nn(-c1ccc(F)cc1)c2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: AKWBORHXABGUDK-HKIMJAHUSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 1.2-3.3
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.47, ALogP 3.44, HBA 5, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: KTJYZIRNJPDNBW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 315.11, ALogP 1.72, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): O=S(=O)(NO)C(Cl)(Cl)Cl
InChIKey: ACUCWGGAKLORQX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 214.46, ALogP 0.62, HBA 3, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): CC1=C(O)C(C)(Cc2ccc(-c3ccc(C=O)cc3)cc2)SC1=O
InChIKey: HUZQWFWSZXRSIW-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 338.43, ALogP 4.57, HBA 4, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): CC1=C(O)C(C)(Cc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)SC1=O
InChIKey: QGARMLQCHSHKGT-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.53, ALogP 6.06, HBA 3, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): CC1=C(O)C(C)(Cc2ccc(-c3ccc(C)cc3)cc2)SC1=O
InChIKey: QVKCOYAILHTVFJ-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 324.45, ALogP 5.07, HBA 3, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): Nc1nc(O)c2c(ncc3cn(-c4ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc4)cc32)n1
InChIKey: DAWDAGQDTYQILT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Compound was evaluated for the inhibition of recombinant human Dihydrofolate reductase (DHFR)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 450.41, ALogP 1.3, HBA 9, HBD 5, PSA 193.55, QED 0.27
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NO)c(C)c1
InChIKey: RRPKGUUYTHFUPN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 215.27, ALogP 1.28, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)NO)cc1N
InChIKey: LSHFFFVFHVCTTH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 218.23, ALogP -0.06, HBA 5, HBD 3, PSA 101.65, QED 0.49
Compound (SMILES): O=S(=O)(NO)C(F)(F)F
InChIKey: RFJAQRMGTCPTHM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 165.09, ALogP -0.19, HBA 3, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): CC1=C(O)C(C)(Cc2cccc(Oc3ccccc3)c2)SC1=O
InChIKey: OXBOERUJWULYPV-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 326.42, ALogP 4.89, HBA 4, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)-c1ccccc1CC2.[Na+]
InChIKey: GSQLAEBQBHOCHU-NQJBKFLHSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 4.1-22
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 422.46, ALogP 3.38, HBA 5, HBD 3, PSA 95.58, QED 0.54
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)C(CCCc1ccccc1)CCC2.[Na+]
InChIKey: JIIUZBKDWPQFBS-KMAUWZBZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.12-0.21
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 492.59, ALogP 5.05, HBA 5, HBD 3, PSA 95.58, QED 0.35
Compound (SMILES): COc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccccc2)cc1
InChIKey: UHQBKWVLLOZQRQ-DNQXCXABSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.48, ALogP 5.42, HBA 2, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)c(-c2cc(Cl)cc(Cl)c2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: NHQHETXNGLQSEU-GNVVXTGKSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 507.39, ALogP 5.84, HBA 5, HBD 3, PSA 95.58, QED 0.34
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(Br)cccc2Br)cc1
InChIKey: KEGRAIQJSRYPGR-UFKXBGGNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 632.31, ALogP 5.43, HBA 6, HBD 2, PSA 97.33, QED 0.36
Compound (SMILES): Nc1nc(O)c2c(n1)NCC1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC21
InChIKey: RQJAUJZEWQYMCU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Compound was evaluated for the inhibition of recombinant human Dihydrofolate reductase (DHFR)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.46, ALogP 0.46, HBA 9, HBD 6, PSA 191, QED 0.34
Compound (SMILES): CC1=C(O)C(C)(Cc2ccc(-c3ccc(COCc4ccccc4)cc3)cc2)SC1=O
InChIKey: GLTHVXPXRDWKAW-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 430.57, ALogP 6.48, HBA 4, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): Cc1c2cnc3nc(N)nc(O)c3c2c(C)n1C
InChIKey: WNAFKDMXNUMRHW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Compound was evaluated for the inhibition of recombinant human Dihydrofolate reductase (DHFR); no inhibition
Measurement: IC50 > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 243.27, ALogP 1.42, HBA 6, HBD 2, PSA 89.85, QED 0.62
Compound (SMILES): CNC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: FXOMCQMRHRJJTN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [gamma-32P]-ATP from Epidermal growth factor receptor in A431 cell-free extracts
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 288.3, ALogP 1.78, HBA 5, HBD 5, PSA 101.82, QED 0.55
Compound (SMILES): CCCCCCNC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: MFNPKZBKWKGSLK-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 358.44, ALogP 3.73, HBA 5, HBD 5, PSA 101.82, QED 0.35
Compound (SMILES): Oc1nc2cc(Br)cnc2nc1O
InChIKey: SMQUNTGAPNGDHP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 242.03, ALogP 1.2, HBA 5, HBD 2, PSA 79.13, QED 0.73
Compound (SMILES): Cc1cc(-c2nnc3c4c(c(OCc5ccccn5)nn23)CCCC4)no1
InChIKey: QBYZDDIMNITMSB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to human alpha-5-beta-3-gamma-2 GABA-A receptor expressed in L(tk-) cells
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 362.39, ALogP 2.94, HBA 8, HBD 0, PSA 91.23, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MHPBFBPRVCPAMY-XEXPGFJZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 766.9, ALogP 0.87, HBA 7, HBD 10, PSA 266.28, QED 0.07
Compound (SMILES): CCC1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(N)=O)CCCCNC1=O
InChIKey: XFQWSJOXRAVFGY-YQEGVIHVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 794.96, ALogP 1.3, HBA 7, HBD 9, PSA 268.78, QED 0.06
Compound (SMILES): O=C1CSC(=O)N1CCCCN1CCN(c2noc3ccc(Cl)cc23)CC1
InChIKey: QRPIAHPTAHOFQJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 408.91, ALogP 3.08, HBA 7, HBD 0, PSA 69.89, QED 0.68
Compound (SMILES): O=C1C=C(c2ccsc2)S(=O)(=O)c2ccccc21
InChIKey: KNOLTCWPSOFHJA-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease was evaluated
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 276.34, ALogP 2.76, HBA 4, HBD 0, PSA 51.21, QED 0.8
Compound (SMILES): O=C1C=C(c2cccs2)S(=O)(=O)c2ccccc21
InChIKey: UZXZMPYYXSKWJA-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease was evaluated
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 276.34, ALogP 2.76, HBA 4, HBD 0, PSA 51.21, QED 0.8
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)-c1ccccc1CCC2.[Na+]
InChIKey: OBRVXPGIYYXPPX-FTBJJTHVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 1.8-3.7
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 436.48, ALogP 3.77, HBA 5, HBD 3, PSA 95.58, QED 0.52
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)C(C/C=C/c1ccccc1)CCC2.[Na+]
InChIKey: UVQANHPAAOYLOW-RIYKBFEFSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.038-0.18
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 490.58, ALogP 5.13, HBA 5, HBD 3, PSA 95.58, QED 0.37
Compound (SMILES): CC(C)CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: RAPHEYPJGISJNU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 466.43, ALogP 3.49, HBA 4, HBD 2, PSA 86.71, QED 0.21
Compound (SMILES): COc1cc2c3c(n(CCCNCCO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
InChIKey: QCSDJDQOJBQTDV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) assessed as decrease in hydrolysis of phosphodiester linkage between tyrosine residue and the 3' end of 5'-[32P]-DNA after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 452.46, ALogP 1.93, HBA 9, HBD 2, PSA 108.25, QED 0.39
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)c(-c2cccc(Cl)c2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: FVMXDJPOJFVSKX-QZLYEXPISA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.94, ALogP 5.19, HBA 5, HBD 3, PSA 95.58, QED 0.4