lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C1C[C@]2(O)[C@@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C
InChIKey: CYHGEJACRPDZDP-IKNWHQMFSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 488.53, ALogP 2.15, HBA 9, HBD 2, PSA 144.27, QED 0.32
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FNMHEHXNBNCPCI-QEOJJFGVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 624.59, ALogP -1.02, HBA 15, HBD 9, PSA 245.29, QED 0.09
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: YMWRMAOPKNYHMZ-LLVTZOIGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 770.73, ALogP -2.16, HBA 19, HBD 11, PSA 304.21, QED 0.06
Compound (SMILES): C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]23C)C1
InChIKey: TVHDZSRRHQKNEZ-MGFONVBGSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRalpha ligand binding domain by HTRF assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 302.46, ALogP 5.21, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(CO)CCC[C@@]23C)C1
InChIKey: YSFNIVKHYKBKHI-ZDNSCYFHSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRalpha ligand binding domain by HTRF assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 288.48, ALogP 5.11, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C
InChIKey: HGCLEPLEUUJGID-REBIDWDSSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRalpha ligand binding domain by HTRF assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 416.65, ALogP 5.68, HBA 3, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PGOYMURMZNDHNS-MYPRUECHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Metabolic Measurements: Glucose in tail blood was measured using a glucometer (One-Touch Basic; Lifescan, CA). For glucose tolerance tests (GTTs), mice were fasted for 10 hours and then injected with 20% D-glucose (2 mg/g body weight) and the blood glucose was monitored immediately before and at 15, 30, 60 and 120 mins following the injection. For insulin tolerance tests (ITTs), 4-h fasted animals were given insulin (0.75 mU/g) and blood glucose was measured immediately before and at 30, 60 and 120 minutes postinjection. Serum insulin, cholesterol, triglycerides (Stanbio Labs, TX), BDNF (Abnova), IGF1 and IGFBPs (R&D Systems) were determined by enzyme-linked immunosorbent assay.
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 472.71, ALogP 6.21, HBA 3, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): CC(C)=CCC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: CCFQLQIYEHITNK-SSORVZQWSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRalpha ligand binding domain by HTRF assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.71, ALogP 7.23, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](O)C4(C)C)[C@]3(C)CC[C@]12C)C(=O)O
InChIKey: JMOPTHLWCJXLBX-IJAJUTMCSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRalpha ligand binding domain by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.71, ALogP 7.4, HBA 2, HBD 2, PSA 57.53, QED 0.33
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: CSEIKYIGVBFUKD-MISHLHQHSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRalpha ligand binding domain by HTRF assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 448.69, ALogP 4.69, HBA 4, HBD 4, PSA 80.92, QED 0.46
Compound (SMILES): CC(C)[C@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3(O)[C@H](O)C[C@]12C
InChIKey: OTTVISRUYFBLEW-MREQRLIMSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRalpha ligand binding domain by HTRF assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 458.73, ALogP 5.97, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): CC(C)[C@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)[C@H](O)C[C@]12C
InChIKey: XZEUVIHLCFNVAG-MMGLVXLISA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRalpha ligand binding domain by HTRF assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 492.74, ALogP 4.13, HBA 5, HBD 5, PSA 101.15, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)OC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(OC(C)=O)ccc5CC[C@@H]34)[C@@H]1CC2
InChIKey: OUJQRQRBNRGQTC-SPGSYPTKSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRalpha ligand binding domain by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 614.78, ALogP 7.33, HBA 7, HBD 0, PSA 95.97, QED 0.2
Compound (SMILES): C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)NCC45CC6CC(CC(C6)C4)C5)CCC[C@@]23C)C1
InChIKey: PQFNGPLIFDHHQQ-PMFBIFCRSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRalpha ligand binding domain by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.72, ALogP 7.45, HBA 1, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): CCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)c1coc(-c2ccccc2O)n1)C(C)C(=O)NC1CCCCN(O)C1=O
InChIKey: LGOZXNLEMXJIMS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in insect Sf9 cells
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 729.87, ALogP 5.13, HBA 11, HBD 5, PSA 211.84, QED 0.05
Compound (SMILES): CCCCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)c1coc(-c2ccccc2O)n1)C(C)C(=O)NC1CCCCN(O)C1=O
InChIKey: QFWVGKDFYOXTQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in insect Sf9 cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 757.93, ALogP 5.91, HBA 11, HBD 5, PSA 211.84, QED 0.04
Compound (SMILES): CCCCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)c1coc(-c2ccccc2O)n1)C(C)C(=O)NC1CCCCNC1=O
InChIKey: ZRSRFOLUVALIAN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in insect Sf9 cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 741.93, ALogP 5.81, HBA 10, HBD 5, PSA 200.4, QED 0.04
Compound (SMILES): CCCCCCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)c1coc(-c2ccccc2O)n1)C(C)C(=O)NC1CCCCN(O)C1=O
InChIKey: CILDOHPTQUQJJM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in insect Sf9 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 785.98, ALogP 6.69, HBA 11, HBD 5, PSA 211.84, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)c1coc(-c2ccccc2O)n1)C(C)C(=O)NC1CCCCNC1=O
InChIKey: PIFYJYLXAXDUEB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in insect Sf9 cells
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 769.98, ALogP 6.59, HBA 10, HBD 5, PSA 200.4, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)c1coc(-c2ccccc2O)n1)C(C)C(=O)NC1CCCCN(O)C1=O
InChIKey: JJWFEHNQRVSVKR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in insect Sf9 cells
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 814.03, ALogP 7.47, HBA 11, HBD 5, PSA 211.84, QED 0.03
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12
InChIKey: HKEAFJYKMMKDOR-VPRICQMDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.38, ALogP 0.39, HBA 9, HBD 6, PSA 160.82, QED 0.35
Compound (SMILES): Nc1ccn([C@H]2CC[C@@H](COP(=O)([O-])OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.[Na+]
InChIKey: LOOMQRBEBYCFPP-QDOHZIMISA-M
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta assessed as fluorescein-12-dCTP incorporation by fluorimetry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 451.16, ALogP -0.15, HBA 11, HBD 5, PSA 229.96, QED 0.32
Compound (SMILES): CC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C(O)OC2=C(C(CC(=O)O)c2ccccc2)C1(C)C
InChIKey: SBJGFRHLHVBLNS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta assessed as fluorescein-12-dCTP incorporation by fluorimetry
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 562.75, ALogP 8.23, HBA 5, HBD 2, PSA 100.9, QED 0.21
Compound (SMILES): CCC(C)C(=O)C1=C(O)OC2=C(C(CC(=O)O)c3ccccc3)C(C)(C)C(CC=C(C)C)CC2(CC=C(C)C)C1=O
InChIKey: YXSRTLFORKKWOM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta assessed as fluorescein-12-dCTP incorporation by fluorimetry
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 562.75, ALogP 8.23, HBA 5, HBD 2, PSA 100.9, QED 0.21
Compound (SMILES): CCCc1cc(O)c2c(O)cccc2c1-c1cc(O)cc(=O)o1
InChIKey: XGGZRXUATHGLQU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2 by ELISA
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 312.32, ALogP 3.53, HBA 5, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CCCC(CC(=O)O)C1=C2OC(O)=C(C(=O)CC(C)C)C(=O)C2(CC=C(C)C)CC(CC=C(C)C)C1(C)C
InChIKey: PJAFIJDUVIZFTB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human recombinant DNA polymerase beta assessed as fluorescein-12-dCTP incorporation by fluorimetry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 528.73, ALogP 7.86, HBA 5, HBD 2, PSA 100.9, QED 0.2
Compound (SMILES): OC[C@H](Cc1ccc2c(c1)OCO2)[C@H](CO)Cc1ccc2c(c1)OCO2
InChIKey: JKCVMTYNARDGET-HOTGVXAUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by (14C)formaldehyde production from (N-methyl-14C)-erythromycin
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 358.39, ALogP 2.15, HBA 6, HBD 2, PSA 77.38, QED 0.79
Compound (SMILES): C=C1CCC[C@]2(C)Cc3occ(C)c3C[C@@H]12
InChIKey: TYPSVDGIQAOBAD-DZGCQCFKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2 receptor (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 216.32, ALogP 4.05, HBA 1, HBD 0, PSA 13.14, QED 0.6
Compound (SMILES): CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]21
InChIKey: TXDUTHBFYKGSAH-GOSISDBHSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 24560 nM (pChEMBL 4.610000133514404)
Descriptors: MW 303.37, ALogP 3.31, HBA 2, HBD 1, PSA 39.34, QED 0.69
Compound (SMILES): CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIKey: IXQKXEUSCPEQRD-DKRGWESNSA-N
Target: Insulin-like growth factor 2 mRNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZI8
Assay: Binding affinity to His-tagged recombinant IGF2BP1 (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 558.71, ALogP 3.5, HBA 8, HBD 3, PSA 138.2, QED 0.26
Compound (SMILES): CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIKey: NDYMQXYDSVBNLL-MUYMLXPFSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1 expressed in human JY cells interaction with ICAM1-IG expressed in human HeLa cell monolayer after 45 mins by cell adhesion assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 556.7, ALogP 4.19, HBA 8, HBD 3, PSA 138.2, QED 0.26
Compound (SMILES): C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
InChIKey: OFMXGFHWLZPCFL-SVRPQWSVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.73, ALogP 8.46, HBA 1, HBD 0, PSA 17.07, QED 0.38
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: GRBHNQFQFHLCHO-BHMAJAPKSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.71, ALogP 8.23, HBA 1, HBD 0, PSA 17.07, QED 0.39
Compound (SMILES): C=C1CCC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12
InChIKey: FBMORZZOJSDNRQ-GLQYFDAESA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human SOAT1-mediated [14C]Cholesterol ester biosynthesis in CHO microsomal fraction after 5 mins in presence of [1-14C]oleoyl-CoA by TLC analysis
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 248.32, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12
InChIKey: DCNRYQODUSSOKC-HKHYKUHTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 304.34, ALogP 1.82, HBA 5, HBD 0, PSA 69.67, QED 0.55
Compound (SMILES): C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H](O)[C@H]12
InChIKey: ZVLOPMNVFLSSAA-UEIZXJDVSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 1794.73 nM (pChEMBL 5.75)
Descriptors: MW 262.3, ALogP 1.25, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): CCC(C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O
InChIKey: GCIFFNDSOLTCAI-ZTCIHUKBSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of TPA-induced AP1 transfected in HEK293 cells assessed as inhibition of beta-lactamase reporter activity treated 1 hr before TPA stimulation measured after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 478.54, ALogP 0.73, HBA 9, HBD 3, PSA 139.59, QED 0.5
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](O)[C@@]3(C)C[C@H]12
InChIKey: BPUNWVGCTMEMKQ-XNPDFKGTSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.34, ALogP 1.26, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@@H](O)[C@@]3(C)[C@@H](O)[C@H]12
InChIKey: TVXMVPIXPQJTJQ-ZBUGIYPBSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.37, ALogP 0.8, HBA 6, HBD 2, PSA 93.06, QED 0.55
Compound (SMILES): COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12
InChIKey: BMLZFLQMBMYVHG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.31, ALogP 3.89, HBA 5, HBD 0, PSA 61.81, QED 0.54
Compound (SMILES): CC(C)=CCOc1c2occc2cc2ccc(=O)oc12
InChIKey: OLOOJGVNMBJLLR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by fluorescence assay
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 270.28, ALogP 3.88, HBA 4, HBD 0, PSA 52.58, QED 0.53
Compound (SMILES): COc1c2c(cc3oc(=O)ccc13)OC(C)(C)C=C2
InChIKey: JSJIIHRNDMLJGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 258.27, ALogP 2.99, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CC(C)CC(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C
InChIKey: XOSUIROVCFABAY-QUQQNCTQSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 16634.13 nM (pChEMBL 4.78000020980835)
Descriptors: MW 348.44, ALogP 2.92, HBA 5, HBD 0, PSA 69.67, QED 0.73
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)CC(=O)[C@@]3(C)[C@@H](OC(=O)/C(C)=C/C)[C@H]12
InChIKey: OUCLBKPZGHAPKI-PFNWYZTJSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 362.42, ALogP 1.96, HBA 6, HBD 1, PSA 89.9, QED 0.6
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccccc14
InChIKey: AGZMFTKKLPHOMT-DUJTVWLASA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from dopamine D5 receptor (unknown origin) expressed in HEK-293T cells assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.83, HBA 4, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](OC(=O)/C(C)=C/C)[C@@]3(C)[C@@H](O)[C@H]12
InChIKey: WUMRXBPDXGXSJC-JYJHRMTHSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 29853.83 nM (pChEMBL 4.53000020980835)
Descriptors: MW 364.44, ALogP 1.75, HBA 6, HBD 2, PSA 93.06, QED 0.57
Compound (SMILES): COC1=CC(=O)C=C(OC)C1=O
InChIKey: OLBNOBQOQZRLMP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 168.15, ALogP 0.2, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O
InChIKey: JRHMMVBOTXEHGJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.3, ALogP 3.41, HBA 7, HBD 1, PSA 99.11, QED 0.56
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O
InChIKey: HRGUSFBJBOKSML-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.68
Compound (SMILES): COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: LNIQZRIHAMVRJA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOD (unknown origin) using xanthine as substrate preincubated for 30 mins followed by xanthine addition measured after 30 mins by microplate reader
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UGQMRVRMYYASKQ-KQYNXXCUSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 268.23, ALogP -2.27, HBA 8, HBD 4, PSA 133.49, QED 0.48
Compound (SMILES): C[C@]12C(=O)C=CCC1=CC[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@@]3(C)[C@H]4C[C@]5(C)[C@@H](CO[C@@]16O[C@@]32[C@H]5C6=O)C(=O)O4
InChIKey: HVTFEHJSUSPQBK-DNJDGUCCSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of C-terminal His6-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE) using alpha-ketoglutarate as substrate preincubated for 10 mins followed by substrate addition and measured at 1 min interval for 20 mins in presence of NADPH
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 510.54, ALogP 1.56, HBA 9, HBD 1, PSA 125.43, QED 0.38
Compound (SMILES): C[N+](C)(C)CCc1ccc(O)cc1.[I-]
InChIKey: KSKJBRYLJGRXCN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 180.27, ALogP 1.64, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): Cl.NCCc1ccc(O)c(O)c1
InChIKey: CTENFNNZBMHDDG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 153.18, ALogP 0.6, HBA 3, HBD 3, PSA 66.48, QED 0.54
Compound (SMILES): Cl.NCCc1cc(O)c(O)cc1O
InChIKey: QLMRJHFAGVFUAC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 169.18, ALogP 0.3, HBA 4, HBD 4, PSA 86.71, QED 0.38
Compound (SMILES): COc1cc2ccnc3c2c(c1OC)-c1ccccc1C3=O
InChIKey: DPBMWJXWUINLQT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.31, ALogP 3.46, HBA 4, HBD 0, PSA 48.42, QED 0.57
Compound (SMILES): CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3
InChIKey: GPTFURBXHJWNHR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.37, ALogP 2.56, HBA 6, HBD 0, PSA 57.23, QED 0.73
Compound (SMILES): C=C(C)c1cc2cc(C(C)=O)c(O)cc2o1
InChIKey: OPUFDNZTKHPZHM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 216.24, ALogP 3.37, HBA 3, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): CC(=O)c1cc2c(cc1O)OC(C)(C)C=C2
InChIKey: SVUVYHFYZBCYRF-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.25, ALogP 2.78, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): COc1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIKey: BYQWRZGQEZAOPQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.24, ALogP 2.18, HBA 4, HBD 1, PSA 63.6, QED 0.72
Compound (SMILES): CC1(C)O[C@H]1COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: QTAGQHZOLRFCBU-ZDUSSCGKSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of human GABA-A alpha1beta2gamma2S receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced chloride channel current by two-electrode voltage clamp method relative to control
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.28, ALogP 3.1, HBA 5, HBD 0, PSA 65.11, QED 0.55
Compound (SMILES): CC(C)(O)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: PEWFWDOPJISUOK-CYBMUJFWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.3, ALogP 2.05, HBA 6, HBD 2, PSA 93.04, QED 0.72
Compound (SMILES): COc1cc2nccc3c4ccccc4n(c1=O)c23
InChIKey: TXEFUSAHPIYZHD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 250.26, ALogP 2.45, HBA 4, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12
InChIKey: PKRPFNXROFUNDE-LLVKDONJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.32, ALogP 2.06, HBA 7, HBD 2, PSA 102.27, QED 0.69
Compound (SMILES): CC[C@]12CCCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32.Cl
InChIKey: BFVXDLZRORZNHX-OCIDDWSYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of radioligand from 5HT1A receptor by liquid scintillation spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 3.45, HBA 4, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CC[C@]12CCCN3CC[C@@]4([C@H]5CCCC[C@H]5N[C@H]4[C@@H](C(=O)[O-])C1)[C@@H]32.[Na+]
InChIKey: IAORVHGBICJISE-STYPWORHSA-M
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of radioligand from 5HT1A receptor by liquid scintillation spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.49, ALogP 2.87, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): CC1(C(=O)O)NCCc2cc(O)c(O)cc21
InChIKey: XHGLVMDBZZZXDP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 223.23, ALogP 0.54, HBA 4, HBD 4, PSA 89.79, QED 0.52
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC.Cl
InChIKey: WFXFYZULCQKPIP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from adrenergic alpha1A receptor in Wistar rat submaxillary gland after 60 mins
Measurement: IC50 = 0.254 nM (pChEMBL 9.600000381469727)
Descriptors: MW 383.41, ALogP 1.78, HBA 8, HBD 1, PSA 106.95, QED 0.73
Compound (SMILES): CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: JFSHUTJDVKUMTJ-QHPUVITPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.73, ALogP 8.17, HBA 1, HBD 1, PSA 20.23, QED 0.39
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: FSLPMRQHCOLESF-SFMCKYFRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Metabolic Measurements: Glucose in tail blood was measured using a glucometer (One-Touch Basic; Lifescan, CA). For glucose tolerance tests (GTTs), mice were fasted for 10 hours and then injected with 20% D-glucose (2 mg/g body weight) and the blood glucose was monitored immediately before and at 15, 30, 60 and 120 mins following the injection. For insulin tolerance tests (ITTs), 4-h fasted animals were given insulin (0.75 mU/g) and blood glucose was measured immediately before and at 30, 60 and 120 minutes postinjection. Serum insulin, cholesterol, triglycerides (Stanbio Labs, TX), BDNF (Abnova), IGF1 and IGFBPs (R&D Systems) were determined by enzyme-linked immunosorbent assay.
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 426.73, ALogP 8.02, HBA 1, HBD 1, PSA 20.23, QED 0.39
Compound (SMILES): C=C[C@H](/C=C\c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: VEAUNWQYYMXIRB-JHAQOBCDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Bos taurus
UniProt: P49884
Assay: Displacement of [3H]-17beta-estradiol from bovine uterine estrogen receptor by competitive binding assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 252.31, ALogP 4.08, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: VNONINPVFQTJOC-ZGXDEBHDSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Cellular uptake in HEK293 cells expressing OATP1B3 (unknown origin) assessed as inhibition of cyclosporin A-mediated drug transport
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 869.06, ALogP 1.24, HBA 16, HBD 8, PSA 235.68, QED 0.17
Compound (SMILES): COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C
InChIKey: GVDDDYKLKUMEGV-WOJGMQOQSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 478.59, ALogP 6.82, HBA 6, HBD 3, PSA 100.13, QED 0.24
Compound (SMILES): COc1c(C(=O)/C=C(\O)c2ccccc2)ccc2occc12
InChIKey: IHWPQGIYXJKCOV-PTNGSMBKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human LS180 cells after 90 mins by rhodamine123 cell exclusion method
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 294.31, ALogP 4.22, HBA 4, HBD 1, PSA 59.67, QED 0.44
Compound (SMILES): OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
InChIKey: RJWJHRPNHPHBRN-FKVJWERZSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 346.33, ALogP -2.8, HBA 9, HBD 6, PSA 149.07, QED 0.3
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LWBFDADHSVYUPS-VAEWVCEVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 738.96, ALogP 3.24, HBA 12, HBD 6, PSA 192.44, QED 0.14
Compound (SMILES): COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1
InChIKey: OMZRMXULWNMRAE-BMRADRMJSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 322.32, ALogP 3.1, HBA 5, HBD 1, PSA 72.83, QED 0.69
Compound (SMILES): O=C1NCCc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)CCNC(=O)/C(=N\O)Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N/O
InChIKey: WSOCBHDTRCSWRH-LJDMBYTLSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21817
Assay: Displacement of [3H]ryanodine from RyR1 calcium channel in sarcoplasmic reticulum assessed as calcium mobilization
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1098.03
Compound (SMILES): O=C1NCCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N/O
InChIKey: AHBBQQLIUBAPCY-HQTCRMEMSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21817
Assay: Displacement of [3H]ryanodine from RyR1 calcium channel in sarcoplasmic reticulum assessed as calcium mobilization
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1019.13
Compound (SMILES): O=C1NCCc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)[C@H](O)CNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)C/C1=N/O
InChIKey: YBDUMXZBKBTNGS-VEGWVUODSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21817
Assay: Displacement of [3H]ryanodine from RyR1 calcium channel in sarcoplasmic reticulum assessed as calcium mobilization
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 956.23, ALogP 7, HBA 11, HBD 7, PSA 202.53, QED 0.07
Compound (SMILES): COc1cc(C(=O)C2=C3OC(C)(C)[C@@H](CC=C(C)C)C[C@@]34C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C2=O)C4=O)ccc1O
InChIKey: KMXJENAJTXOUOJ-OAKZDBKWSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 (unknown origin) expressed in baculovirus expression system using [3H]acetyl-CoA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 616.84, ALogP 8.89, HBA 6, HBD 1, PSA 89.9, QED 0.13
Compound (SMILES): CC(C)=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2OC1(C)C)C3=O
InChIKey: KXTNVBQRLRYVCO-LPSZMIQCSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to HAT p300 catalytic domain by fluorometric titration
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 602.81, ALogP 8.59, HBA 6, HBD 2, PSA 100.9, QED 0.1
Compound (SMILES): C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O
InChIKey: QDKLRKZQSOQWJQ-SMDXAGPFSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of HAT p300
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 602.81, ALogP 8.91, HBA 6, HBD 3, PSA 111.9, QED 0.08
Compound (SMILES): CC(C)[C@@]1(O)[C@@H](O)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]14C
InChIKey: POSDEVOSMOCDHR-BPHXWNOMSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 400.47, ALogP -1.38, HBA 8, HBD 7, PSA 150.84, QED 0.28
Compound (SMILES): COc1cc(-c2c(C)cc(O)cc2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)oc(=O)c1
InChIKey: KFJNVVJUICKJEQ-ZNLIYNOOSA-N
Target: Aldehyde dehydrogenase, cytosolic 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13601
Assay: Inhibition of Sprague-Dawley rat cytosolic aldehyde dehydrogenase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 410.38, ALogP -0.49, HBA 10, HBD 5, PSA 159.05, QED 0.44
Compound (SMILES): O=C1c2cc(CO)cc(O)c2C(=O)c2c1ccc(C1(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(O)c3C(=O)c3c(O)cc(CO)cc31)c2O
InChIKey: KDDWZKWJBCZABZ-GKOXRSCESA-N
Target: Aldehyde dehydrogenase, cytosolic 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13601
Assay: Inhibition of Sprague-Dawley rat cytosolic aldehyde dehydrogenase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 686.62, ALogP -0.01, HBA 14, HBD 10, PSA 262.74, QED 0.12
Compound (SMILES): Cl.O=C1c2cc(CO)cc(O)c2C(=O)c2c1ccc(C1(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(O)c3C(=O)c3c(O)cc(CO)cc31)c2O
InChIKey: TWINXQOIPPMCNN-NSKSLCFTSA-N
Target: Aldehyde dehydrogenase, cytosolic 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13601
Assay: Inhibition of Sprague-Dawley rat cytosolic aldehyde dehydrogenase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 686.62, ALogP -0.01, HBA 14, HBD 10, PSA 262.74, QED 0.12
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: QIPRDSQWLKZNHS-FYPIHVPUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase activity assessed as residual enzyme activity by poly(rA)n.oligo(dT)12-18-directed incorporation of [3H]dTTP into DNA
Measurement: IC50 = 99400 nM (pChEMBL 4)
Descriptors: MW 1155.64
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: JBZBYHKCRFIXBI-OTVPKONDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase activity assessed as residual enzyme activity by poly(rA)n.oligo(dT)12-18-directed incorporation of [3H]dTTP into DNA
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 757.1, ALogP 8.78, HBA 10, HBD 4, PSA 151.98, QED 0.03
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: QOCWWAJCODFCIV-OSTDEYQUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase activity assessed as residual enzyme activity by poly(rA)n.oligo(dT)12-18-directed incorporation of [3H]dTTP into DNA
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 755.09, ALogP 8.55, HBA 10, HBD 4, PSA 151.98, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: DFUALJIUMYYHRG-WVRBFPGBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase activity assessed as residual enzyme activity by poly(rA)n.oligo(dT)12-18-directed incorporation of [3H]dTTP into DNA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 731.06, ALogP 8.22, HBA 10, HBD 4, PSA 151.98, QED 0.04
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.[Na+]
InChIKey: DRXYKJWWVVXYMT-XQAHUOIYSA-M
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase activity assessed as residual enzyme activity by poly(rA)n.oligo(dT)12-18-directed incorporation of [3H]dTTP into DNA
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 1295.98
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.[Na+]
InChIKey: CHPXALHMMVUFQP-ANXPCOEPSA-M
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase activity assessed as residual enzyme activity by poly(rA)n.oligo(dT)12-18-directed incorporation of [3H]dTTP into DNA
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 819.15, ALogP 8.45, HBA 11, HBD 4, PSA 186.12, QED 0.02
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.[Na+]
InChIKey: UFWMHEBXIOACDZ-PFJFLMGDSA-M
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase activity assessed as residual enzyme activity by poly(rA)n.oligo(dT)12-18-directed incorporation of [3H]dTTP into DNA
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 795.13, ALogP 8.12, HBA 11, HBD 4, PSA 186.12, QED 0.03
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.[Na+]
InChIKey: OUIMNZABRXUTHM-RGOGCQBZSA-M
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase activity assessed as residual enzyme activity by poly(rA)n.oligo(dT)12-18-directed incorporation of [3H]dTTP into DNA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 821.17, ALogP 8.67, HBA 11, HBD 4, PSA 186.12, QED 0.02
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O
InChIKey: MCCACAIVAXEFAL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.13, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): Oc1ccc([C@H]2CCc3ccc(O)cc3O2)cc1
InChIKey: YXMLGIGHGPSEKA-CQSZACIVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from human recombinant full length ERbeta
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 242.27, ALogP 3.16, HBA 3, HBD 2, PSA 49.69, QED 0.81