lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: BDDIKRUDYSMKIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 827.08, ALogP 12, HBA 4, HBD 4, PSA 96.26, QED 0.06
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: WMRPOZXPCANMRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 841.1, ALogP 12.39, HBA 4, HBD 4, PSA 96.26, QED 0.06
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCOCCOCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: OQTOMPQRGYCCES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 788.94, ALogP 8.52, HBA 6, HBD 4, PSA 114.72, QED 0.08
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCOCCOCCOCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: WBNRIXDAXMDBDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 832.99, ALogP 8.54, HBA 7, HBD 4, PSA 123.95, QED 0.06
Compound (SMILES): O=C(NCCCCc1ccc(-c2ccccc2)cc1)Oc1cccc(-c2ccccc2)c1
InChIKey: PQEPVNTUTRHZCM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 421.54, ALogP 7.13, HBA 2, HBD 1, PSA 38.33, QED 0.31
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NCc3ccc4ccccc4c3)c2)c1
InChIKey: HSPABSYTWRUCGU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of monoglyceride lipase in rat brain membrane
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 396.45, ALogP 4.89, HBA 3, HBD 2, PSA 81.42, QED 0.5
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccccc3)nn2)c1)NO
InChIKey: QWAGLXWBHCFGBD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 421.5, ALogP 3.78, HBA 6, HBD 3, PSA 109.14, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccc(F)cc3)nn2)c1)NO
InChIKey: FCXKQNJBMLYWTK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 439.49, ALogP 3.92, HBA 6, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccccc3)nn2)c1)NO
InChIKey: ABWVQTTWUXBWDD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(CC(O)c3cccc(Br)c3)nn2)c1)NO
InChIKey: MEUDKJKEPABUEC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 530.42, ALogP 4.23, HBA 7, HBD 4, PSA 129.37, QED 0.16
Compound (SMILES): Cc1nc2cc(NCc3ccccc3O)ccc2n1Cc1ccccc1
InChIKey: DNRQRIUQDVKUPF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.43, ALogP 4.71, HBA 4, HBD 2, PSA 50.08, QED 0.55
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(C/C=C/CN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: BGZWMDBRYUGTKF-OWOJBTEDSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 726.87, ALogP 9.05, HBA 4, HBD 4, PSA 96.26, QED 0.11
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(Cc4cccc(CN5CCC(c6c[nH]c7ccc(NC(=O)c8ccc(F)cc8)cc67)CC5)c4)CC3)c2c1)c1ccc(F)cc1
InChIKey: FYMYEYOPWYBNKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 776.93, ALogP 10.19, HBA 4, HBD 4, PSA 96.26, QED 0.11
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CC(N4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)C(F)(F)F)CC3)c2c1)c1ccc(F)cc1
InChIKey: GMPLQRYRDNTYBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 768.83, ALogP 9.42, HBA 4, HBD 4, PSA 96.26, QED 0.11
Compound (SMILES): NC(=O)C(CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1)N1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: XYLIOOCBCOUPES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 743.86, ALogP 7.34, HBA 5, HBD 5, PSA 139.35, QED 0.1
Compound (SMILES): CCCCCCCCN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: UJFGKANWPYJECV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.61, ALogP 7.1, HBA 2, HBD 2, PSA 48.13, QED 0.32
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(Cc4ccccc4)CC3)c2c1)c1ccc(F)cc1
InChIKey: VMTCHHSTQXKXRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 427.52, ALogP 5.94, HBA 2, HBD 2, PSA 48.13, QED 0.41
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCO)CC3)c2c1)c1ccc(F)cc1
InChIKey: XATLLXPHWUBXET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 381.45, ALogP 3.73, HBA 3, HBD 3, PSA 68.36, QED 0.63
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCN4CCCCC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: WUKJFFSFJUWZQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 448.59, ALogP 5.22, HBA 3, HBD 2, PSA 51.37, QED 0.54
Compound (SMILES): Oc1ccc(-n2cc(-c3cccc(O)c3)nn2)cc1
InChIKey: QDVPRWGFYYVHSP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 using 17-beta-estradiol substrate
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 253.26, ALogP 2.35, HBA 5, HBD 2, PSA 71.17, QED 0.74
Compound (SMILES): Oc1ccc(-c2cn(-c3cccc(O)c3)nn2)cc1
InChIKey: FSDBVJGNAMSJOK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 using 17-beta-estradiol substrate
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 253.26, ALogP 2.35, HBA 5, HBD 2, PSA 71.17, QED 0.74
Compound (SMILES): Oc1ccc(-c2cc(-c3cccc(O)c3)on2)cc1
InChIKey: ZYSCCHLCNRGGTO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 using 17-beta-estradiol substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 253.26, ALogP 3.42, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): Oc1ccc(-c2cnc(-c3cccc(O)c3)o2)cc1
InChIKey: QWBAQAYKEITCRE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 using 17-beta-estradiol substrate
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 253.26, ALogP 3.42, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): Oc1ccc(-c2coc(-c3cccc(O)c3)n2)cc1
InChIKey: NOWYSMIMXQPTPC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 using 17-beta-estradiol substrate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 253.26, ALogP 3.42, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIKey: WVLHHLRVNDMIAR-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 6670 nM (pChEMBL 5.176000118255615)
Descriptors: MW 349.48, ALogP 3.58, HBA 4, HBD 2, PSA 70.83, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cncc(Cl)n2)cc1
InChIKey: RSNSGNZRUMHXAY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by radiometric assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 284.73, ALogP 1.52, HBA 5, HBD 2, PSA 97.97, QED 0.89
Compound (SMILES): Fc1cccc(Cl)c1-c1nc(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)nc2)c(Br)[nH]1
InChIKey: KPXLXMUZOLULFL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in human 293E cell microsomes using PGH2 as substrate assessed as PGE2 production after 2.5 mins by LC/MS analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 520.71, ALogP 7.11, HBA 2, HBD 1, PSA 41.57, QED 0.23
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2Cc2ccccc2)cc1)NO
InChIKey: KNYJYVXHDVYGRE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 421.5, ALogP 3.78, HBA 6, HBD 3, PSA 109.14, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2Cc2ccc(F)cc2)cc1)NO
InChIKey: ZKGHRYATLBNIFZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 439.49, ALogP 3.92, HBA 6, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2-c2ccccc2)cc1)NO
InChIKey: OSBJPHXXKNVNGT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2CC(O)c2cccc(Br)c2)cc1)NO
InChIKey: CXCJVOTTZRAIPS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 530.42, ALogP 4.23, HBA 7, HBD 4, PSA 129.37, QED 0.16
Compound (SMILES): Cc1cc(Nc2ccc(N3CCC(C)CC3)cc2)n2ncnc2n1
InChIKey: NVVXSRKVXGWHBX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.42, ALogP 3.41, HBA 6, HBD 1, PSA 58.35, QED 0.8
Compound (SMILES): CN(C)CCCN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: JDVOEYXWIKKUDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 422.55, ALogP 4.69, HBA 3, HBD 2, PSA 51.37, QED 0.58
Compound (SMILES): O=C(O)CCCCCCCCCN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: QACKOGCLOZIDSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 507.65, ALogP 6.94, HBA 3, HBD 3, PSA 85.43, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIKey: VYGQUTWHTHXGQB-FFHKNEKCSA-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 524.87, ALogP 11.54, HBA 2, HBD 0, PSA 26.3, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: PDEGDTTUBZXACY-ZOQUXTDFSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 402.19, ALogP -2.51, HBA 9, HBD 6, PSA 208.61, QED 0.27
Compound (SMILES): CC(C)(O)C#Cc1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: XHYZCGGTDZPVPB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.92, ALogP 6.06, HBA 4, HBD 2, PSA 96.49, QED 0.23
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2Cc2ccccc2)c1)NO
InChIKey: UQIMEFHEVVKGJC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 421.5, ALogP 3.78, HBA 6, HBD 3, PSA 109.14, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2Cc2ccc(F)cc2)c1)NO
InChIKey: RUSJYWZWAOCFFO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 439.49, ALogP 3.92, HBA 6, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2-c2ccccc2)c1)NO
InChIKey: WHOVTJMDYILSIW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2CC(O)c2cccc(Br)c2)c1)NO
InChIKey: NXGMKXAFBYEHBZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 530.42, ALogP 4.23, HBA 7, HBD 4, PSA 129.37, QED 0.16
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)CC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: BOHPIAWTYPGAGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 526.69, ALogP 5.23, HBA 4, HBD 4, PSA 96.26, QED 0.26
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)CCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: JNTCRFXUAJQADD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 554.74, ALogP 6.02, HBA 4, HBD 4, PSA 96.26, QED 0.21
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: OPYHJSFFTGKOLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 596.82, ALogP 7.19, HBA 4, HBD 4, PSA 96.26, QED 0.14
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: PSQXIGUPLREQBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 624.87, ALogP 7.97, HBA 4, HBD 4, PSA 96.26, QED 0.11
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: LURSGJRJYTUATF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 638.9, ALogP 8.36, HBA 4, HBD 4, PSA 96.26, QED 0.1
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: BQCCESCADFCCQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 666.95, ALogP 9.14, HBA 4, HBD 4, PSA 96.26, QED 0.09
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: NMIDHESOKKYAGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 680.98, ALogP 9.53, HBA 4, HBD 4, PSA 96.26, QED 0.08
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: WGAOUQYJBXVTHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 695.01, ALogP 9.92, HBA 4, HBD 4, PSA 96.26, QED 0.08
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: GLFGPLGRTXDESE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 709.04, ALogP 10.31, HBA 4, HBD 4, PSA 96.26, QED 0.07
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(N)cc23)CC1
InChIKey: CKBJZDHVHHKARV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 229.33, ALogP 2.56, HBA 2, HBD 2, PSA 45.05, QED 0.74
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
InChIKey: XTULMSXFIHGYFS-VLSRWLAYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 538.58, ALogP 4.93, HBA 7, HBD 1, PSA 93.81, QED 0.54
Compound (SMILES): CCCCC[C@H]1OC(=O)c2ccc(OC)cc2[C@H]1OC(C)=O
InChIKey: XFZDFYYRUDDKBS-HZPDHXFCSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8
Measurement: IC50 > 65000 nM (pChEMBL 4.186999797821045)
Descriptors: MW 306.36, ALogP 3.42, HBA 5, HBD 0, PSA 61.83, QED 0.6
Compound (SMILES): O=C(Cc1ccc2nccnc2c1)N1CCCC1
InChIKey: RVEXWFQPMZDDTP-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of Neprilysin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 241.29, ALogP 1.79, HBA 3, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): COc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1
InChIKey: SADQNNIVDUABSE-CSKARUKUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 277.32, ALogP 4.12, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: SMBXLASXMSOQPT-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 534.22, ALogP -0.43, HBA 11, HBD 7, PSA 238.07, QED 0.17
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: BAIJAODZQNTGJN-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 567.13, ALogP 0.11, HBA 11, HBD 7, PSA 238.07, QED 0.13
Compound (SMILES): CSc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)n1
InChIKey: CQECTHWDXPJZNI-ZOQUXTDFSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 530.3, ALogP 0.3, HBA 13, HBD 6, PSA 227.33, QED 0.11
Compound (SMILES): Cl.Nc1c2c(nc3ccccc13)CCCC2
InChIKey: ZUFVXZVXEJHHBN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Cc1ccc2[nH]c(=O)c(CNS(=O)(=O)c3ccccc3)c(-c3ccccc3)c2c1
InChIKey: VKGFHXJHHFHCJR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.49, ALogP 3.98, HBA 3, HBD 2, PSA 79.03, QED 0.53
Compound (SMILES): NC(=O)N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: FJFHGGAQNNVYRH-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 526.18, ALogP -2.82, HBA 12, HBD 8, PSA 299.26, QED 0.15
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=S)[nH]1
InChIKey: KHYOUGAATNYCAZ-CCXZUQQUSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 500.21, ALogP -1.13, HBA 12, HBD 7, PSA 247.3, QED 0.16
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: JPNBLHSBLCCTEO-VPCXQMTMSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 498.17, ALogP -2.11, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): Cl.Nc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: FPMVLFJHKYWZKV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE by Ellman's assay
Measurement: IC50 = 8.32 nM (pChEMBL 8.079999923706055)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)CC(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: PJOSEOQZAOZSMV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 6401 nM (pChEMBL 5.190000057220459)
Descriptors: MW 365.52, ALogP 4.72, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: XWAIAVWHZJNZQQ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Butyrylcholinesterase
Measurement: IC50 = 7138 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): O=C(CNc1c2c(nc3ccccc13)CCCC2)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: AYESZVAJFBYQHK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 456.63, ALogP 4.94, HBA 4, HBD 2, PSA 57.26, QED 0.5
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): Cc1ccc2[nH]cc(CCNC(=O)c3cccnc3)c2c1
InChIKey: VUROKNZFMKJKRK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 279.34, ALogP 2.84, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: RLXPAXBFPOTWDF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 297.32, ALogP 2.35, HBA 7, HBD 1, PSA 81.41, QED 0.74
Compound (SMILES): Oc1noc2ccccc12
InChIKey: QLDQYRDCPNBPII-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAAO using D-KYN as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by FP-6300-based fluorescence spectrometry
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 135.12, ALogP 1.53, HBA 3, HBD 1, PSA 46.26, QED 0.6
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: SBVYRQFJZOKNGO-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 564.12, ALogP -2.38, HBA 14, HBD 8, PSA 310.9, QED 0.14
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: ULAQHHDKUXIVNV-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 580.19, ALogP -1.01, HBA 14, HBD 8, PSA 293.83, QED 0.12
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: XRTFVZJYXZGIOL-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 580.19, ALogP -1.01, HBA 14, HBD 8, PSA 293.83, QED 0.12
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: HBRMVVAUYWZZGM-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 660.17, ALogP -0.9, HBA 16, HBD 9, PSA 340.36, QED 0.1
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CNCCCCCCCNc1c3c(nc4ccccc14)CCCC3)C2
InChIKey: LSAKEKKNQBBHNE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 515.7, ALogP 6.14, HBA 6, HBD 2, PSA 72.48, QED 0.27
Compound (SMILES): CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
InChIKey: GCFBRXLSHGKWDP-XCGNWRKASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 645.68, ALogP -1.11, HBA 13, HBD 4, PSA 220.26, QED 0.14
Compound (SMILES): CCn1nnnc1SCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: QNUIVPGXEGMJNY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 369.45, ALogP 3, HBA 7, HBD 1, PSA 81.93, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccs3)n2)cc1
InChIKey: CDDSVSURBAGEOA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 434.48, ALogP 3.3, HBA 8, HBD 2, PSA 111.03, QED 0.46
Compound (SMILES): N#Cc1cccc2cn[nH]c12
InChIKey: QXSXSDGUHOPEDJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 143.15, ALogP 1.43, HBA 2, HBD 1, PSA 52.47, QED 0.61
Compound (SMILES): NC(=O)c1cccc2cn[nH]c12
InChIKey: ZWZKHJQCLZIUIT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 161.16, ALogP 0.66, HBA 2, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1Cl
InChIKey: VJBPKNVTOBHLKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 498.24, ALogP 6.59, HBA 4, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1-c1ccc(Cl)cc1Cl
InChIKey: DRSVDVXAHLCBSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 532.69, ALogP 7.25, HBA 4, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): Cc1cc(Cl)ccc1-c1c(C)c(C(=O)NN2CCCCC2)nn1-c1ccc(Cl)cc1Cl
InChIKey: NHJBBYUELQWHJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 5.83 nM (pChEMBL 8.229999542236328)
Descriptors: MW 477.82, ALogP 6.25, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): Cc1cc(Cl)ccc1-c1c(C)c(C(=O)NN2CCCCC2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIKey: QPEHOCICIVWIMK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 512.27, ALogP 6.9, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: LRBUKMYVKOITTQ-ZOQUXTDFSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 578.15, ALogP -1.73, HBA 15, HBD 7, PSA 299.9, QED 0.14
Compound (SMILES): CP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: WUXWLMUYIMIUQQ-ZOQUXTDFSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 562.15, ALogP -1.66, HBA 14, HBD 7, PSA 290.67, QED 0.16
Compound (SMILES): N#CCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: YXQHIYLIDUDMIY-QCNRFFRDSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 617.18, ALogP -1.45, HBA 16, HBD 7, PSA 323.69, QED 0.1
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC(O)CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: OSWBYGPIMIOTRO-JANFQQFMSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 638.2, ALogP -3.01, HBA 17, HBD 9, PSA 340.36, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PEASPLKKXBYDKL-FXEVSJAOSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells compound preincubated for 1 hr measured after 48 hrs by prime/wash assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 4491.94
Compound (SMILES): COc1cc(O)c(C(=O)O)c(-c2cc(O)c(O)cc2C)c1
InChIKey: ADPBTBPPIIKLEH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.27, ALogP 2.49, HBA 5, HBD 4, PSA 107.22, QED 0.65
Compound (SMILES): Cc1cn(Cc2ccc(/C=C/CC(=O)O)cc2)c(=O)[nH]c1=O
InChIKey: YAHKPKGASAMYRC-NSCUHMNNSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK using dTMP substrate and NADH by pyruvate kinase/lactate dehydrogenase coupling system based spectrophotometric assay
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 300.31, ALogP 1.38, HBA 4, HBD 2, PSA 92.16, QED 0.87
Compound (SMILES): COc1cc(Nc2cncc(-c3ccc(NC(=O)Nc4ccccc4)cc3)n2)cc(OC)c1OC
InChIKey: IGQDHCBOWJMFJV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.52, ALogP 5.56, HBA 7, HBD 3, PSA 106.63, QED 0.31
Compound (SMILES): COc1cc(Nc2cncc(-c3ccc(C(N)=O)cc3)n2)cc(OC)c1OC
InChIKey: LZLKDDDQYGMZTB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF
Measurement: IC50 = 38150 nM (pChEMBL 4.420000076293945)
Descriptors: MW 380.4, ALogP 3.01, HBA 7, HBD 2, PSA 108.59, QED 0.65
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CCCC1
InChIKey: ALVRTKGVHQDHNJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 339.39, ALogP 3.51, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): CC(=O)N(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCSc1c2c(nc3ccccc13)CCCC2
InChIKey: SNCRDVLRIZVJEE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 566.82, ALogP 7.76, HBA 5, HBD 1, PSA 58.12, QED 0.15
Compound (SMILES): c1ccc2c(NCCCCNCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: SINYXCPCJRMJOY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE
Measurement: Ki = 0.779 nM (pChEMBL 9.109999656677246)
Descriptors: MW 524.78, ALogP 7.5, HBA 5, HBD 2, PSA 49.84, QED 0.16
Compound (SMILES): CC(=O)N(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: GQFXELZZSUDRNE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE
Measurement: Ki = 0.725 nM (pChEMBL 9.140000343322754)
Descriptors: MW 549.76, ALogP 7.08, HBA 5, HBD 2, PSA 70.15, QED 0.2
Compound (SMILES): CN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: DYIUVKGLWBPAQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE
Measurement: Ki = 0.819 nM (pChEMBL 9.09000015258789)
Descriptors: MW 521.75, ALogP 7.17, HBA 5, HBD 2, PSA 53.08, QED 0.21
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1
InChIKey: CWJJHESJXJQCJA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]12G5 antibody from transmembrane domain 4 of human CXCR4 D171N mutant expressed in COS7 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 410.61, ALogP 1.74, HBA 6, HBD 4, PSA 64.25, QED 0.58
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)cc1
InChIKey: YRMKTQNDPSHONR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 L120F mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 409.62, ALogP 2.34, HBA 5, HBD 4, PSA 51.36, QED 0.59
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1ccccc1
InChIKey: ULHUYFVJQMXTQV-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of calcium influx by calcium-4 based FLIPR analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 199.3, ALogP 2.8, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CCOC(=O)COc1cc(C(=O)O)c(O)c2ccccc12
InChIKey: JWAJPJVUIOBOOM-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 preincubated for 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.27, ALogP 2.19, HBA 5, HBD 2, PSA 93.06, QED 0.82
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: OZBCBUFVJIQFDB-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 410.47, ALogP 4.91, HBA 4, HBD 1, PSA 68.26, QED 0.46
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(CC(C(=O)O)c2cccnc2)cc1
InChIKey: JANZNJGVOWUOBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 422.48, ALogP 5.05, HBA 4, HBD 1, PSA 76.22, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(CC(C(=O)O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: FKWSTDFHAXMAIN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 497.59, ALogP 7.32, HBA 3, HBD 1, PSA 63.33, QED 0.24
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(CC(C(=O)O)c2cccc(-c3ccccc3)c2)cc1
InChIKey: PWCJRVHHEVIVSL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 497.59, ALogP 7.32, HBA 3, HBD 1, PSA 63.33, QED 0.24
Compound (SMILES): CN(CC#Cc1ccc(CC(C(=O)O)n2cccc2)cc1)c1ccccn1
InChIKey: PXAWWPNIQSYFSW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 359.43, ALogP 3.24, HBA 4, HBD 1, PSA 58.36, QED 0.69