lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(OC(CCN2CCc3cc(O)c(O)cc3C2)c2ccccc2)cc1
InChIKey: HKUBXLWNFDMFCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.5, ALogP 4.97, HBA 4, HBD 2, PSA 52.93, QED 0.58
Compound (SMILES): Fc1ccccc1OC(CCN1CCN(c2noc3ccccc23)CC1)c1ccccc1
InChIKey: UUXHFPQOQYHMLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus mambranes
Measurement: Ki = 117.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 431.51, ALogP 5.3, HBA 5, HBD 0, PSA 41.74, QED 0.4
Compound (SMILES): FC(F)(F)c1cccc(OC(CCN2CCN(c3nsc4ccccc34)CC2)c2ccccc2)c1
InChIKey: MXSLYDIPZRPFLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 497.59, ALogP 6.65, HBA 5, HBD 0, PSA 28.6, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2ccccc2)OCO3)cc1
InChIKey: FVTGEGACMCKYGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was tested for the inhibition of recombinant human Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.43, ALogP 3.32, HBA 4, HBD 1, PSA 78.62, QED 0.77
Compound (SMILES): CCn1cc(Cc2cn(CC(=O)N(C)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cnc1=O
InChIKey: MAALXUIAYAMCIJ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 644.17, ALogP 5.82, HBA 8, HBD 0, PSA 90.09, QED 0.13
Compound (SMILES): CN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnc(O)nc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: DHOSIXDVMOFPLA-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 616.12, ALogP 5.74, HBA 8, HBD 1, PSA 101.21, QED 0.16
Compound (SMILES): CN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnc(C(F)(F)F)nc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: UKRHGIBXSFGNDL-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 668.12, ALogP 7.05, HBA 7, HBD 0, PSA 80.98, QED 0.09
Compound (SMILES): COc1cc2nc(-c3ccc4c(c3)C(N(C)C)CC4)cc(O)c2cc1-c1cnco1
InChIKey: YCVNIYVQUIRAJP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 401.47, ALogP 4.82, HBA 6, HBD 1, PSA 71.62, QED 0.53
Compound (SMILES): Cc1ccc(-c2csc(N=C(N)N)n2)cc1
InChIKey: ZDGAXVHTLHPERL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 232.31, ALogP 2.02, HBA 3, HBD 2, PSA 77.29, QED 0.61
Compound (SMILES): Oc1cc2c(cc1O)CN(CCC(Oc1ccccc1C(F)(F)F)c1ccccc1)CC2
InChIKey: KCMGKHORSUDFCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.47, ALogP 5.69, HBA 4, HBD 2, PSA 52.93, QED 0.48
Compound (SMILES): Oc1cc2c(cc1O)CN(CCC(Oc1ccccc1F)c1ccccc1)CC2
InChIKey: JOXXZDLFMIOENC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.46, ALogP 4.81, HBA 4, HBD 2, PSA 52.93, QED 0.59
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(CC(=O)C(C)(C)C)CC2)n1
InChIKey: XTCVGLXFDJQFHX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 580.18, ALogP 4.69, HBA 9, HBD 2, PSA 97.72, QED 0.32
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(CC(=O)c3ccccc3)CC2)n1
InChIKey: WHBXFIZUXGGOSG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 600.17, ALogP 4.96, HBA 9, HBD 2, PSA 97.72, QED 0.21
Compound (SMILES): COc1ccc(OC(CCN2CCN(c3noc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: ORVYTAZBAFYYLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus mambranes
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 443.55, ALogP 5.17, HBA 6, HBD 0, PSA 50.97, QED 0.37
Compound (SMILES): COc1cc2nc(-c3ccc4c(c3)[C@@H](N(C)C)[C@H](OC)C4)cc(O)c2cc1-c1cnco1
InChIKey: UUCFPVDYHFMUEC-ILBGXUMGSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.49, ALogP 4.44, HBA 7, HBD 1, PSA 80.85, QED 0.5
Compound (SMILES): COc1cc2nc(-c3ccc4c(c3)C([N+](C)(C)C)CC4)cc(O)c2cc1-c1cnco1.[I-]
InChIKey: RAITZYWLJYFBMG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.5, ALogP 4.96, HBA 5, HBD 1, PSA 68.38, QED 0.48
Compound (SMILES): O=C(Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1)NCc1ccc(-c2ccccc2)cc1
InChIKey: GMUIWGNBDRJTBS-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 551.65, ALogP 5.04, HBA 7, HBD 1, PSA 89.77, QED 0.19
Compound (SMILES): O=C(Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1)NCc1ccccc1-c1ccccc1
InChIKey: AQLJRZFGNYRECL-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 551.65, ALogP 5.04, HBA 7, HBD 1, PSA 89.77, QED 0.19
Compound (SMILES): CN(Cc1ccc(-c2ccccc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: XHFSTTZYHBLQAH-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 567.69, ALogP 5.32, HBA 7, HBD 0, PSA 73.02, QED 0.17
Compound (SMILES): O=C(Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1)NCc1cccc(-c2ccccc2)c1
InChIKey: PDXSKYLUKJUMAW-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 551.65, ALogP 5.04, HBA 7, HBD 1, PSA 89.77, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)CN(CCC(Oc1ccc(C)cc1)c1ccccc1)CC2
InChIKey: DHPPYIZBMXGBPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.55, ALogP 5.58, HBA 4, HBD 0, PSA 30.93, QED 0.48
Compound (SMILES): CCCCC1CC(=O)N(C(CC)C(N)=O)C1
InChIKey: UCIPJTHORYWABM-UHFFFAOYSA-N
Target: Synaptic vesicle glycoprotein 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02563
Assay: Displacement of [3H]-2-[4-(3-azidophenyl)-2-oxo-1-pyrrolidinyl]butanamide from SV2A levetiracetam binding site in Sprague-Dawley rat cerebral cortex membranes after 120 mins by liquid scintillation counting method
Measurement: Ki <= 1000 nM (pChEMBL 6)
Descriptors: MW 226.32, ALogP 1.29, HBA 2, HBD 1, PSA 63.4, QED 0.74
Compound (SMILES): CCC[C@H]1CC(=O)N([C@@H](CC)C(N)=O)C1
InChIKey: MSYKRHVOOPPJKU-IUCAKERBSA-N
Target: Synaptic vesicle glycoprotein 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02563
Assay: Displacement of [3H]-2-[4-(3-azidophenyl)-2-oxo-1-pyrrolidinyl]butanamide from SV2A levetiracetam binding site in Sprague-Dawley rat cerebral cortex membranes after 120 mins by liquid scintillation counting method
Measurement: Ki <= 1000 nM (pChEMBL 6)
Descriptors: MW 212.29, ALogP 0.9, HBA 2, HBD 1, PSA 63.4, QED 0.74
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n1
InChIKey: JKIQCSFZBAXVLB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 635.6, ALogP 5.96, HBA 8, HBD 3, PSA 109.75, QED 0.19
Compound (SMILES): N=C(NCc1ccccc1)Nc1nc(-c2cc3ccccc3[nH]2)cs1
InChIKey: ZPFDTTGBHZESRW-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 347.45, ALogP 4.43, HBA 3, HBD 4, PSA 76.59, QED 0.33
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(Oc5ccccc5)c4)CC3)ccc2s1
InChIKey: BCKICEBQWAXWQN-HSZRJFAPSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 532.67, ALogP 4.39, HBA 8, HBD 2, PSA 87.16, QED 0.31
Compound (SMILES): CN(Cc1ccc(-c2ccccc2)cc1)C(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: UECLIZSYZIHYJB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 565.67, ALogP 5.38, HBA 7, HBD 0, PSA 80.98, QED 0.17
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cc(Cl)c(Cl)c(Cl)c4)CC3)ccc2s1
InChIKey: ACZFEKKVAQKYSC-MRXNPFEDSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 543.9, ALogP 4.56, HBA 7, HBD 2, PSA 77.93, QED 0.41
Compound (SMILES): CN1CCN(c2nc(NCCCc3ccccc3)nc(NCCc3cccc(O)c3)n2)CC1
InChIKey: RMGNQWLXBVDWTQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.59, ALogP 3.03, HBA 8, HBD 3, PSA 89.44, QED 0.41
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCc4ccccc4)CC3)ccc2s1
InChIKey: LOIOXQGQSFDTMG-HXUWFJFHSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 454.6, ALogP 2.28, HBA 7, HBD 2, PSA 77.93, QED 0.52
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCc4ccc(Cl)cc4)CC3)ccc2s1
InChIKey: NUOWEXKOBWCGHW-HXUWFJFHSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.04, ALogP 2.93, HBA 7, HBD 2, PSA 77.93, QED 0.48
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NC4CCCCC4)CC3)ccc2s1
InChIKey: LECQEFOFEIRODW-LJQANCHMSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 446.62, ALogP 2.41, HBA 7, HBD 2, PSA 77.93, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(CCC(Oc1ccc(Cl)cc1)c1ccccc1)CC2
InChIKey: MKSJGKFVKSOTMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.97, ALogP 5.93, HBA 4, HBD 0, PSA 30.93, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3c(cc2C=C2CCCCCC2)OCO3)cc1
InChIKey: WQJQLCMNMWEEIH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was tested for the inhibition of recombinant human Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.5, ALogP 5.22, HBA 4, HBD 0, PSA 52.6, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)CN(CCC(Oc1ccccc1C(F)(F)F)c1ccccc1)CC2
InChIKey: PHROZENPFSAKEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.52, ALogP 6.29, HBA 4, HBD 0, PSA 30.93, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(C[C@@H](O)COc3ccc4sc(C)nc4c3)CC2)cc1
InChIKey: FNIBFLURRBMCPO-LJQANCHMSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 470.6, ALogP 2.61, HBA 8, HBD 2, PSA 87.16, QED 0.5
Compound (SMILES): O=C(CCC(Oc1ccccc1F)c1ccccc1)C1CCN(c2ccc(F)cc2)CC1
InChIKey: PIUANXMLIAHKBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus mambranes
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 435.51, ALogP 6.35, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(CN(C)C(=O)Cn3cc(Cc4cnn(C)c4)c(=O)nc3SCc3ccc(F)cc3)cc2)cc1
InChIKey: BHKSMJLEMKZQBK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 597.72, ALogP 5.33, HBA 8, HBD 0, PSA 82.25, QED 0.15
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)N[C@@H](C)c4ccccc4)CC3)ccc2s1
InChIKey: DXLARSABSJLTBU-GHTZIAJQSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 468.62, ALogP 2.84, HBA 7, HBD 2, PSA 77.93, QED 0.5
Compound (SMILES): CN1CCN(c2nc(NCCCc3ccccc3)nc(N3CCCC(c4ccc(O)cc4)C3)n2)CC1
InChIKey: XKZNVWMSNXGIAF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.65, ALogP 3.76, HBA 8, HBD 2, PSA 80.65, QED 0.47
Compound (SMILES): Clc1ccc(OC(CCN2CCc3ccccc3C2)c2ccccc2)cc1
InChIKey: LSWZNNNXBRUDRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 377.92, ALogP 5.91, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(N3CCNCC3)n2)cc1
InChIKey: AIBKIFHSQQYXLG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 485.06, ALogP 4.02, HBA 8, HBD 3, PSA 86.2, QED 0.29
Compound (SMILES): COc1cc2nc(-c3cccc(N4CCN(C)CC4)c3)cc(O)c2cc1-c1cnco1
InChIKey: WOVYWPQNDPJFPF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.48, ALogP 4.02, HBA 7, HBD 1, PSA 74.86, QED 0.54
Compound (SMILES): COc1cc2nc(-c3ccc(N4CCOCC4)cc3)cc(O)c2cc1-c1cnco1
InChIKey: NDVWNTJYCMLEAZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 403.44, ALogP 4.11, HBA 7, HBD 1, PSA 80.85, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN(CCC(Oc1ccccc1F)c1ccccc1)CC2
InChIKey: RZTIEZPCWCTIEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.51, ALogP 5.41, HBA 4, HBD 0, PSA 30.93, QED 0.49
Compound (SMILES): CCN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: NVSHNHYCIUAVSA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 496.06, ALogP 3.75, HBA 8, HBD 3, PSA 89.44, QED 0.37
Compound (SMILES): Fc1ccc(C(Oc2ccc(C(F)(F)F)cc2)C2CCCNC2)cc1
InChIKey: GGOSQACPTXPREV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 353.36, ALogP 4.96, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): Fc1ccc(C(Oc2ccc(Cl)cc2)C2CCCNC2)cc1
InChIKey: AUZWJAMWJZUPHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.81, ALogP 4.6, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3c(cc2C=C2CCCCC2)OCO3)cc1
InChIKey: LACBINJSDGZDKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was tested for in vitro inhibition of recombinant human Prostaglandin G/H synthase 1 (COX-1) by enzyme Assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.47, ALogP 4.83, HBA 4, HBD 0, PSA 52.6, QED 0.78
Compound (SMILES): CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(OCCCc3ccccc3)n2)CC1
InChIKey: BJSIBLAVYSQLDC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 448.57, ALogP 3, HBA 8, HBD 2, PSA 86.64, QED 0.46
Compound (SMILES): CCCCCOS(N)(=O)=O
InChIKey: VAINZAIPFWMLRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 167.23, ALogP 0.4, HBA 3, HBD 1, PSA 69.39, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3c(cc2C(=O)c2cccc(F)c2)OCO3)cc1
InChIKey: JINPXZJMGFJFDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was tested for the inhibition of human Prostaglandin G/H synthase 1 (COX-1) in human whole blood
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.41, ALogP 3.86, HBA 5, HBD 0, PSA 69.67, QED 0.62
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc5c(c4)CCCC5)CC3)ccc2s1
InChIKey: ANFNBUFTWCPRPQ-HSZRJFAPSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 494.66, ALogP 3.48, HBA 7, HBD 2, PSA 77.93, QED 0.5
Compound (SMILES): COc1cc2nc(-c3cccc(N4CCOCC4)c3)cc(O)c2cc1-c1cnco1
InChIKey: MHSJUASURMTZIN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 403.44, ALogP 4.11, HBA 7, HBD 1, PSA 80.85, QED 0.55
Compound (SMILES): Brc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: KUIOPSYWAFBHNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.27, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Ic1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: PKHVXHWHEHXEQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.27, ALogP 4.41, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): C[C@@H]1CN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)C[C@H](C)N1
InChIKey: CKXPOIJBYUMJIU-BGYRXZFFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 510.09, ALogP 4.14, HBA 8, HBD 3, PSA 89.44, QED 0.38
Compound (SMILES): COc1cc(F)cc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: NIEQCNAMYSYZMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.39, ALogP 3.95, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CN(C[C@@H]1C[C@@H]1c1ccccc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: SNKMXSCMYMYPLC-JTHBVZDNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 459.6, ALogP 2.88, HBA 8, HBD 3, PSA 89.44, QED 0.45
Compound (SMILES): COc1cc2nc(-c3ccc4c(c3)N(C(C)=O)CCO4)cc(O)c2cc1-c1cnco1
InChIKey: BHEYLEPHDVEWRS-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 417.42, ALogP 4.02, HBA 7, HBD 1, PSA 97.92, QED 0.54
Compound (SMILES): Fc1ccccc1OC(c1ccccc1)C1CCNCC1
InChIKey: IRVFAMCTNGNNCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.36, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CN(CCCc1ccc2c(c1)OCO2)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: WVFVUQBIUYCCIB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 491.6, ALogP 2.44, HBA 10, HBD 3, PSA 107.9, QED 0.39
Compound (SMILES): CN(CCCc1ccc(C(F)(F)F)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: FFBYCHATVNLHSI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 515.58, ALogP 3.73, HBA 8, HBD 3, PSA 89.44, QED 0.38
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1
InChIKey: SZRMSHBRXJWBFG-RUZDIDTESA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 516.67, ALogP 4.27, HBA 7, HBD 2, PSA 77.93, QED 0.35
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)N[C@H]4CCc5ccccc54)CC3)ccc2s1
InChIKey: VZENFKRSMIAMNW-OFNKIYASSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 480.63, ALogP 2.77, HBA 7, HBD 2, PSA 77.93, QED 0.52
Compound (SMILES): CN(C[C@@H]1C[C@H]1c1ccccc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: SNKMXSCMYMYPLC-GMAHTHKFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.6, ALogP 2.88, HBA 8, HBD 3, PSA 89.44, QED 0.45
Compound (SMILES): CN(CCCC1CCCCC1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: URRKNBPVOBWAAC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 453.64, ALogP 3.44, HBA 8, HBD 3, PSA 89.44, QED 0.5
Compound (SMILES): N#Cc1ccc(OC(c2ccccc2)C2CCNCC2)cc1Cl
InChIKey: JSIYCDBIJAEPRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 326.83, ALogP 4.33, HBA 3, HBD 1, PSA 45.05, QED 0.91
Compound (SMILES): COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)OC(C)C(O)C2O)C1O
InChIKey: PONPPNYZKHNPKZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 640.59, ALogP 1.37, HBA 14, HBD 5, PSA 207.72, QED 0.1
Compound (SMILES): c1ccc(C(Oc2cccc3ccccc23)C2CCNCC2)cc1
InChIKey: KPDJDJHGSVDTMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.43, ALogP 4.96, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): COc1cc2nc(-c3ccc4c(c3)C(N3CCC3)CC4)cc(O)c2cc1-c1cnco1
InChIKey: RELARHZKKKIXGE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 413.48, ALogP 4.96, HBA 6, HBD 1, PSA 71.62, QED 0.51
Compound (SMILES): COc1cc2nc(-c3ccc4c(c3)C(N3CCCC3)CCO4)cc(O)c2cc1-c1cnco1
InChIKey: SMWPCVXEONHYQE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 443.5, ALogP 5.19, HBA 7, HBD 1, PSA 80.85, QED 0.46
Compound (SMILES): COc1cc2nc(-c3ccc4c(c3)C(N(C)C)CCO4)cc(O)c2cc1-c1cnco1
InChIKey: YFEFNIMXDWAUJM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 417.47, ALogP 4.66, HBA 7, HBD 1, PSA 80.85, QED 0.52
Compound (SMILES): CN(CCCc1ccc(F)c(F)c1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: PJISFGNCDJBJKC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 483.57, ALogP 2.99, HBA 8, HBD 3, PSA 89.44, QED 0.41
Compound (SMILES): COc1cc2nc(-c3ccc(C)c(OCC4CCCO4)c3)cc(O)c2cc1-c1cnco1
InChIKey: XJJOREHQWKYCLP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 432.48, ALogP 5.14, HBA 7, HBD 1, PSA 86.84, QED 0.45
Compound (SMILES): OCc1c[nH]c2ccccc12
InChIKey: IVYPNXXAYMYVSP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 147.18, ALogP 1.66, HBA 1, HBD 2, PSA 36.02, QED 0.63
Compound (SMILES): COc1cc2nc(-c3ccc4c(c3)C(N(C)C(C)=O)CC4)cc(O)c2cc1-c1cnco1
InChIKey: WRHJLXLGYDLCIC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 429.48, ALogP 4.74, HBA 6, HBD 1, PSA 88.69, QED 0.5
Compound (SMILES): CN(CCCc1ccc(C#N)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: CXAWVEXUZCTTKM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 472.6, ALogP 2.58, HBA 9, HBD 3, PSA 113.23, QED 0.41
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)N[C@@H]4CCCc5ccccc54)CC3)ccc2s1
InChIKey: OUFHJIALJMVNNT-ZJSXRUAMSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 494.66, ALogP 3.16, HBA 7, HBD 2, PSA 77.93, QED 0.5
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)N[C@H]4CCCc5ccccc54)CC3)ccc2s1
InChIKey: OUFHJIALJMVNNT-QPPBQGQZSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 494.66, ALogP 3.16, HBA 7, HBD 2, PSA 77.93, QED 0.5
Compound (SMILES): CN(CCCc1ccc(Cl)cc1Cl)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: ZDPFRXYHHTUZDV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 516.48, ALogP 4.02, HBA 8, HBD 3, PSA 89.44, QED 0.37
Compound (SMILES): Cc1ccc(Cl)cc1OC(c1ccccc1)C1CCNCC1
InChIKey: DHIPDLAIUJTKTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.84, ALogP 4.77, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cc1c(Cl)cccc1OC(c1ccccc1)C1CCNCC1
InChIKey: ZBGZSYCCKZNBEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.84, ALogP 4.77, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Oc1cc(F)cc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: XIXKAFCKTSVVDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.36, ALogP 3.65, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): Oc1ccc(OC(c2ccccc2)C2CCNCC2)cc1F
InChIKey: FISSKBXMXIRWRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.36, ALogP 3.65, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): Fc1cccc(OC(c2ccccc2)C2CCOCC2)c1
InChIKey: NWYNYCVQSOJKSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 286.35, ALogP 4.37, HBA 2, HBD 0, PSA 18.46, QED 0.83
Compound (SMILES): Fc1cccc(OC(c2ccccc2)C2CCCC2)c1
InChIKey: OZZAAIZMMJPJOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.35, ALogP 5.14, HBA 1, HBD 0, PSA 9.23, QED 0.75
Compound (SMILES): COc1cc2nc(-c3ccc4c(c3)C(OC(=O)N(C)C)CC4)cc(O)c2cc1-c1cnco1
InChIKey: OZVCYNCMBGLTRB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.48, ALogP 4.96, HBA 7, HBD 1, PSA 97.92, QED 0.47
Compound (SMILES): Cc1ccc(CCCN(C)c2nc(NCCc3ccc(O)cc3)nc(N3CCNCC3)n2)cc1
InChIKey: IZWUROUYRITPQX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 461.61, ALogP 3.02, HBA 8, HBD 3, PSA 89.44, QED 0.42
Compound (SMILES): COc1cc2nc(-c3ccc(C)c(N4CCOCC4)c3)cc(O)c2cc1-c1cnco1
InChIKey: AUNFHSYUVDJGFE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.47, ALogP 4.42, HBA 7, HBD 1, PSA 80.85, QED 0.53
Compound (SMILES): COc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)cc(O)c2cc1-c1cnco1
InChIKey: NNEAOHPGJJQMAT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 416.48, ALogP 4.02, HBA 7, HBD 1, PSA 74.86, QED 0.54
Compound (SMILES): Clc1ccc(OC(c2ccccc2)C2CCNCC2)cc1Cl
InChIKey: VWLINDDJWYYHPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.26, ALogP 5.11, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): COc1cc2nc(-c3ccc(OC)c(N4CCN(C)CC4)c3)cc(O)c2cc1-c1cnco1
InChIKey: KDJDYROTZGLUTJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 446.51, ALogP 4.03, HBA 8, HBD 1, PSA 84.09, QED 0.49
Compound (SMILES): Oc1c(F)cccc1OC(c1ccccc1)C1CCNCC1
InChIKey: IHEQKHFIMIWPDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.36, ALogP 3.65, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): COc1cc2nc(-c3ccc4c(c3)C(N(C)C)CCC4)cc(O)c2cc1-c1cnco1
InChIKey: MYASTKRFIDHEBN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 415.49, ALogP 5.21, HBA 6, HBD 1, PSA 71.62, QED 0.49
Compound (SMILES): COc1ncc(Cc2cn(CCCC(=O)N(C)Cc3ccc(-c4ccc(F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: OBLSLHHZZMQGAE-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 641.74, ALogP 6.31, HBA 8, HBD 0, PSA 90.21, QED 0.11
Compound (SMILES): Cc1c(F)cccc1OC(c1ccccc1)C1CCNCC1
InChIKey: IIHYGWAEWFAWJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.39, ALogP 4.25, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1cc2nc(-c3ccc4c(c3)C(O)CC4)cc(O)c2cc1-c1cnco1
InChIKey: FLGZEQZDTOBPEG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 374.4, ALogP 4.25, HBA 6, HBD 2, PSA 88.61, QED 0.56
Compound (SMILES): CN(CCCc1ccccc1Cl)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: XWMDKLJFXDGCDU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 482.03, ALogP 3.36, HBA 8, HBD 3, PSA 89.44, QED 0.41
Compound (SMILES): COc1ccc(OC(c2ccc(F)cc2)C2CCNCC2)cc1
InChIKey: YMZCCBPYNXMWGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.39, ALogP 3.95, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COc1cc2nc(-c3ccc(C)c(N4CCCC4)c3)cc(O)c2cc1-c1cnco1
InChIKey: SXKYISDDVZZSHB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 401.47, ALogP 5.18, HBA 6, HBD 1, PSA 71.62, QED 0.51
Compound (SMILES): N#Cc1cc(F)cc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: QWSZHSIZDKBUPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.37, ALogP 3.82, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): Fc1ccc(OC(c2ccc(F)cc2)C2CCNCC2)cc1
InChIKey: BKMCJVJFHZWFHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1ccc(OC(c2ccc(Cl)cc2)C2CCNCC2)cc1
InChIKey: RHNJZLARQGOLRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.81, ALogP 4.6, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(Cc3ccccc3)CC2)n1
InChIKey: YELUHHBMJJFGFG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 572.16, ALogP 5.28, HBA 8, HBD 2, PSA 80.65, QED 0.24
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(Cl)c(OCCCBr)oc(=O)c2c1
InChIKey: NOUCBQBZTFYQQV-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.7, ALogP 5.25, HBA 4, HBD 2, PSA 80.57, QED 0.4
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(Cc3ccccn3)CC2)n1
InChIKey: BJBKKKHDONJWDS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 573.15, ALogP 4.67, HBA 9, HBD 2, PSA 93.54, QED 0.25
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(c3ccccc3)CC2)n1
InChIKey: FYNYXIQAMMZVGS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 558.13, ALogP 5.28, HBA 8, HBD 2, PSA 80.65, QED 0.26
Compound (SMILES): CN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)CCCn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: KYSLJMBMGJWPMZ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 630.19, ALogP 6.76, HBA 7, HBD 0, PSA 73.02, QED 0.11
Compound (SMILES): CN(Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)CCCn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: YXIKVCDLMUGZGU-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 613.73, ALogP 6.24, HBA 7, HBD 0, PSA 73.02, QED 0.12
Compound (SMILES): COc1ccc(CN(Cc2cc3c(cc2Cl)OCO3)C(Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: GRPWIFADFKGVTR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to bind with Endothelin A receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.92, ALogP 4.48, HBA 6, HBD 2, PSA 88.46, QED 0.48
Compound (SMILES): CN1CCN(c2nc(NCCCc3ccccc3)nc(NC3CCc4ccc(O)cc4C3)n2)CC1
InChIKey: HZAGOCHLMUSDKE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity towards human Estrogen receptor alpha using [3H]17-beta-estradiol as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.63, ALogP 3.34, HBA 8, HBD 3, PSA 89.44, QED 0.43
Compound (SMILES): COc1ccc(-c2csc(N=C(N)N)n2)cc1
InChIKey: LFCQUNMSNZYLTF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 248.31, ALogP 1.72, HBA 4, HBD 2, PSA 86.52, QED 0.64