lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)=CCOc1c(CC=C(C)C)c(O)nc2ccccc12
InChIKey: YADLZLRNLRNTCM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.4, ALogP 4.79, HBA 3, HBD 1, PSA 42.35, QED 0.81
Compound (SMILES): C=C1C[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@H]1C3
InChIKey: TUJQVRFWMWRMIO-GNVSMLMZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.48, ALogP 4.95, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): O=C1NCCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)C/C1=N\O
InChIKey: GBHLAOKSDGGNNZ-RIVOPQIESA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ry1R/FKBP12 receptor complex in rabbit sarcoplasmic reticulum
Measurement: EC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 940.23, ALogP 7.51, HBA 10, HBD 6, PSA 182.3, QED 0.08
Compound (SMILES): O=C1N/C=C/c2ccc(c(Br)c2)Oc2cc(cc(Br)c2OS(=O)(=O)[O-])CCNC(=O)/C(=N/O)Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2OS(=O)(=O)[O-])C/C1=N\O.[Na+].[Na+]
InChIKey: ZLRBWWMXFRWULT-SRZVMMEESA-L
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ry1R/FKBP12 receptor complex in rabbit sarcoplasmic reticulum
Measurement: EC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 1098.35
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(-c2cc(C/C(=N\O)C(=O)NCCc3ccc(OS(=O)(=O)[O-])c(Br)c3)cc(Br)c2O)c1)=N/O.[Na+]
InChIKey: OUJVWDFBMNSRJV-JHRROAEHSA-M
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ry1R/FKBP12 receptor complex in rabbit sarcoplasmic reticulum
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 1022.31
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-DCRHPOARSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21817
Assay: Binding affinity to RYR1 channels by calcium mobilization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1019.13
Compound (SMILES): COC1=C(c2ccccc2)C(=O)C(OC)=C(c2ccccc2)C1=O
InChIKey: WEOWAYMMZVELOQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B2
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 320.34, ALogP 3.25, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): COC1=C(C)C(=O)c2cc(=O)n(C)c(C)c2C1=O
InChIKey: ZYWCMKYDEGVQCK-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF2alpha in human 786-0 cells expressing truncated HIF1alpha assessed as reduction in luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.25, ALogP 0.99, HBA 5, HBD 0, PSA 65.37, QED 0.74
Compound (SMILES): COCc1cc2cc(OC)c(OC)cc2c(-c2ccc3c(c2)OCO3)c1C=O
InChIKey: OAJXGLZYGJVAHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 380.4, ALogP 4.21, HBA 6, HBD 0, PSA 63.22, QED 0.6
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O
InChIKey: GWCYTRLXOGOLBZ-JWPMPFJRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 mins measured after 15 mins by colorimetric Ellman assay
Measurement: IC50 = 17140 nM (pChEMBL 4.769999980926514)
Descriptors: MW 530.66, ALogP 3.76, HBA 8, HBD 1, PSA 124.04, QED 0.53
Compound (SMILES): CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)CC(C)C(=O)O)[C@@]12C
InChIKey: BWCNWXLKMWWVBT-AIMUVTGPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to TNF-alpha (unknown origin)
Measurement: Kd = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 570.68, ALogP 4.09, HBA 8, HBD 1, PSA 148.95, QED 0.45
Compound (SMILES): CC(C)=C[C@@H]1C[C@H](C)c2c(O)cc(C)c3c2C1=C(C)C(=O)C3=O
InChIKey: JVQJPMIBFYBOEO-GXFFZTMASA-N
Target: ATP-dependent RNA helicase DDX39A (SINGLE PROTEIN), Homo sapiens
UniProt: O00148
Assay: Inhibition of DDX39A (unknown origin) expressed in Escherichia coli BL21(Rosetta 2) preincubated for 10 mins followed by ATP addition measured after 60 mins by malachite green dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 4.33, HBA 3, HBD 1, PSA 54.37, QED 0.62
Compound (SMILES): CC1=CC[C@@H]2[C@H](CC[C@H](OC(=O)/C=C/c3ccc(O)cc3)C2(C)C)[C@H]1CC[C@H](C)CC(=O)O
InChIKey: ZSKLTPLHCIUPKA-LOWUFNJHSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta in absence of BSA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 454.61, ALogP 6.23, HBA 4, HBD 2, PSA 83.83, QED 0.28
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C4
InChIKey: NSEWTSAADLNHNH-TXZJYACMSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to recombinant PIGF1 (unknown origin) measured for 60 seconds by surface plasmon resonance assay
Measurement: Kd = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 576.51, ALogP 2.79, HBA 12, HBD 9, PSA 209.76, QED 0.16
Compound (SMILES): C[C@H]1[C@H](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]12
InChIKey: NZCULBURCGAPSF-PQWKYGPVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate assessed as p-nitrophenol release after 30 mins
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.43
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)/C=C/c4ccc(O)cc4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: RZHJGXXCTIXCRI-HLWIYMQRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) using polyE4Y1 as substrate measured after 60 mins
Measurement: IC50 = 56.48 nM (pChEMBL 7.25)
Descriptors: MW 618.86, ALogP 8.03, HBA 5, HBD 3, PSA 104.06, QED 0.18
Compound (SMILES): Oc1ccc([C@H]2Oc3c(c(O)cc4c3[C@H]3c5c(O)cc(O)cc5O[C@@](c5ccc(O)c(O)c5)(O4)[C@@H]3O)C[C@@H]2O)cc1
InChIKey: GVKLXAPXNKDQGB-TXZJYACMSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to recombinant PIGF1 (unknown origin) measured for 60 seconds by surface plasmon resonance assay
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 560.51, ALogP 3.09, HBA 11, HBD 8, PSA 189.53, QED 0.17
Compound (SMILES): CCOC(=O)c1c(C)cc(O)c(C=O)c1O
InChIKey: HUXJGSHUVDWZAM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 224.21, ALogP 1.4, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): C=C1C(=O)O[C@@H](CCCCCCCCCCCCC)[C@@H]1C(=O)O
InChIKey: WZYZDHVPSZCEEP-DLBZAZTESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 using TTP substrate by non-competitive inhibition type assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.46, ALogP 4.87, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): CC1=C2C(=COC(C)C2C)C(O)=C(C(=O)O)C1=O
InChIKey: CQIUKKVOEOPUDV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.25, ALogP 1.72, HBA 4, HBD 2, PSA 83.83, QED 0.69
Compound (SMILES): C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)C[C@H]12
InChIKey: OSSDUQKWVVZIGP-SCGWIAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 246.31, ALogP 2.28, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2
InChIKey: FYSHYFPJBONYCQ-QWHCGFSZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.49, ALogP 4.47, HBA 6, HBD 1, PSA 66.38, QED 0.8
Compound (SMILES): O=C(CCc1ccccc1)c1c(O)cc(O)cc1O
InChIKey: QWQGMMRHTWIOGH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 258.27, ALogP 2.62, HBA 4, HBD 3, PSA 77.76, QED 0.74
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)c1c(O)cc(O)cc1O
InChIKey: CNABJBYLQABXJR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2798.98 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.27, ALogP 2.03, HBA 6, HBD 5, PSA 118.22, QED 0.43
Compound (SMILES): Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@@H]3c4c(cc(O)c5c4[C@@H]2[C@@H](c2ccc(O)cc2)[C@@H]5c2cc(O)cc(O)c2)O[C@H]3c2ccc(O)cc2)cc1
InChIKey: MBGBQHRAJPLAPN-ZYLOEWDGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 680.71, ALogP 7.76, HBA 9, HBD 8, PSA 171.07, QED 0.09
Compound (SMILES): COc1cc(O)c(C(C)=O)c(OC)c1
InChIKey: FBUBVLUPUDBFME-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 196.2, ALogP 1.61, HBA 4, HBD 1, PSA 55.76, QED 0.75
Compound (SMILES): C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@@](O)(CO)C3
InChIKey: MRBLTWPEPGRXQN-PEVZUJSLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cell microsomes assessed as inhibition of [3H]cortisone conversion to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 1236 nM (pChEMBL 5.909999847412109)
Descriptors: MW 336.47, ALogP 3.21, HBA 3, HBD 3, PSA 77.76, QED 0.72
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
InChIKey: MWWSFMDVAYGXBV-RUELKSSGSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CC1=C(CC/C(C)=C/CCC2=CC[C@H](C3=CC(=O)O[C@H]3O)O[C@H]2O)C(C)(C)CCC1
InChIKey: FGJIDQWRRLDGDB-CPIXEKRISA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: B7UUK1
Assay: Inhibition of bee venom PLA2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.56, ALogP 4.86, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: ZFLRVRLYWHNAEC-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 341.41, ALogP 3.17, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(O)c3-2)CCN1C
InChIKey: LINHZVMHXABQLB-ZDUSSCGKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2
InChIKey: ORJVQPIHKOARKV-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at D1 receptor (unknown origin) transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 21760 nM (pChEMBL 4.659999847412109)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](C)C2
InChIKey: OGJPBGDUYKEQLA-NEPJUHHUSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Binding affinity to human recombinant TRBP by SPR assay
Measurement: Kd = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 386.44, ALogP 4.18, HBA 6, HBD 1, PSA 66.38, QED 0.85
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)cc(O)c([C@@H]2C[C@@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
InChIKey: JGXZVDAPLSTBGZ-IRPSRAIASA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat recombinant DNA polymerase beta in absence of bovine serum albumin
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 548.68, ALogP 7.97, HBA 7, HBD 5, PSA 127.45, QED 0.11
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)c([C@@H]2C[C@@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
InChIKey: NWJOIWGNEIDTTG-NSJVFKKDSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat recombinant DNA polymerase beta in absence of bovine serum albumin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 582.69, ALogP 8.03, HBA 7, HBD 5, PSA 127.45, QED 0.08
Compound (SMILES): COc1ccc([C@@]2(O)c3c(ccc(CC=C(C)C)c3O)NC(=O)[C@@H]2OC)cc1
InChIKey: ZRZQXSGEIJXJEO-RBBKRZOGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.44, ALogP 3.11, HBA 5, HBD 3, PSA 88.02, QED 0.69
Compound (SMILES): COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC
InChIKey: RETJLKUBHXTIGH-FZFRBNDOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat forebrain membrane
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 476.43, ALogP 0.36, HBA 11, HBD 5, PSA 168.28, QED 0.33
Compound (SMILES): Cc1cc(O)cc2c1[C@H]1O[C@](C)(Cc3cc4c(c(O)c31)C(=O)c1c(O)cc(O)cc1C4(C)C)O2
InChIKey: MDUGEFRGUDVHQH-XNMGPUDCSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H2]F3-methyl AA from LXRbeta by scintillation proximity assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.48, ALogP 4.46, HBA 7, HBD 4, PSA 116.45, QED 0.39
Compound (SMILES): COc1cc(C)c2c(c1)O[C@@]1(C)Cc3cc4c(c(O)c3[C@@H]2O1)C(=O)c1c(O)c(Cl)c(O)c(Cl)c1C4(C)C
InChIKey: ZGJMIZXNGYVIRM-IXCJQBJRSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H2]F3-methyl AA from LXRbeta by scintillation proximity assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 543.4, ALogP 6.07, HBA 7, HBD 3, PSA 105.45, QED 0.34
Compound (SMILES): CC1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2c(O)cc(O)c3c2C(C4)C(C)(C)O3)O1
InChIKey: OCZFLOUWXXGBPC-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.44, ALogP 4.57, HBA 7, HBD 3, PSA 109.36, QED 0.48
Compound (SMILES): CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
InChIKey: USZYSDMBJDPRIF-SVEJIMAYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 811.88, ALogP 3.16, HBA 16, HBD 4, PSA 217.05, QED 0.23
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: LLENXGNWVNSBQG-VFTFQOQOSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of rat squalene epoxidase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 636.47, ALogP -0.28, HBA 18, HBD 11, PSA 310.66, QED 0.09
Compound (SMILES): Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C
InChIKey: MALFODICFSIXPO-KFKQDBFTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BChE by Ellman's method
Measurement: IC50 = 10780 nM (pChEMBL 4.96999979019165)
Descriptors: MW 409.61, ALogP 4.59, HBA 3, HBD 3, PSA 52.49, QED 0.63
Compound (SMILES): OC[C@H]1NCC[C@H](O)[C@@H]1O
InChIKey: YZNNBIPIQWYLDM-NGJCXOISSA-N
Target: Neutral alpha-glucosidase C (SINGLE PROTEIN), Mus musculus
UniProt: Q8BVW0
Assay: Concentration that causes 50% inhibition of mammalian alpha-glucosidase (isomaltase) was determined in rat intestine
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O
InChIKey: TYALNCRUIKOKGP-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of nuclear factor NF-kappa-B p65 subunit after 1 hr by ELISA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 428.48, ALogP 4.28, HBA 7, HBD 4, PSA 120.36, QED 0.34
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: RTATXGUCZHCSNG-QHWHWDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 594.52, ALogP -1.39, HBA 15, HBD 9, PSA 249.2, QED 0.16
Compound (SMILES): COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1
InChIKey: MGJLSBDCWOSMHL-MIUGBVLSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.41, ALogP 0.65, HBA 9, HBD 4, PSA 138.82, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1
InChIKey: RROKRDUARFDCDH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 580.55, ALogP 6.04, HBA 10, HBD 3, PSA 148.8, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)-c1c3c(cc4c1[C@H](C2)N(C)CC4)OCO3
InChIKey: YJWBWQWUHVXPNC-AWEZNQCLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 26410 nM (pChEMBL 4.579999923706055)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C
InChIKey: IVHWWYNBMIROCV-LMTLKJQUSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 486.61, ALogP 4.58, HBA 7, HBD 1, PSA 98.5, QED 0.48
Compound (SMILES): C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1.[Br-].[Br-]
InChIKey: WKDURMTZOWGWTD-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 406.61, ALogP 5.33, HBA 1, HBD 0, PSA 17.07, QED 0.34
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)CC[C@@H]12
InChIKey: KTEXNACQROZXEV-ZRPLFPEYSA-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 248.32, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.29
Compound (SMILES): COc1c(-c2coc3cc4c(cc3c2=O)CC(O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2
InChIKey: KJTDZAHLWHEULN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.49, ALogP 4.73, HBA 6, HBD 1, PSA 78.13, QED 0.63
Compound (SMILES): COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1
InChIKey: TZEQDSMFACWASC-MDZDMXLPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Korea/01310/2001 (H9N2)) neuraminidase after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 21740 nM (pChEMBL 4.659999847412109)
Descriptors: MW 298.34, ALogP 3.62, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): COc1cc(OC)c(CC=C(C)C)c(-c2cc3ccc(O)cc3o2)c1CC=C(C)C
InChIKey: CHDJBHWCUVZCGP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 27420 nM (pChEMBL 4.559999942779541)
Descriptors: MW 406.52, ALogP 6.84, HBA 4, HBD 1, PSA 51.83, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c(CC=C(C)C)c1-c1cc2ccc(O)cc2o1
InChIKey: SYIDABHGIYOYPG-KEBDBYFISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 446.59, ALogP 7.96, HBA 4, HBD 3, PSA 73.83, QED 0.31
Compound (SMILES): COc1cc(C[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O
InChIKey: MHXCIKYXNYCMHY-AUSJPIAWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 after 30 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.41, ALogP 2.65, HBA 6, HBD 3, PSA 88.38, QED 0.73
Compound (SMILES): O=C(OCc1ccccc1)c1ccccc1O
InChIKey: ZCTQGTTXIYCGGC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 228.25, ALogP 2.75, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): COC(=O)[C@@]12C[C@@H]3C[C@H]([C@H](C)O)[C@@H]1N(CCc1c2[nH]c2ccc(OC)cc12)C3
InChIKey: OYMQKBZMKFJPMH-DPOSBGKNSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Agonist activity at mouse TRPM8 expressed in T-REx HEK cells assessed as increase in intracellular Ca2+ accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 384.48, ALogP 2.23, HBA 5, HBD 2, PSA 74.79, QED 0.79
Compound (SMILES): O=C1C(C2=C3c4ccccc4NC3/C(=C\c3ccc(O)cc3)C2=O)=C2C(=Nc3ccccc32)/C1=C\c1ccc(O)cc1
InChIKey: FPGLJBDFRLADTG-RPCRKUJJSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human recombinant ZAP70 using EEEEYEEEE as substrate by ESI-MS analysis
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 546.58, ALogP 6.52, HBA 6, HBD 3, PSA 98.99, QED 0.25
Compound (SMILES): Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12
InChIKey: YPBXGIBBOZOVPM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK assessed as 33Pi incorporation after 60 mins by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 274.23, ALogP 2.08, HBA 6, HBD 4, PSA 111.13, QED 0.37
Compound (SMILES): Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12
InChIKey: AQZHBCDRWFMXIN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK assessed as 33Pi incorporation after 60 mins by scintillation counting
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 258.23, ALogP 2.37, HBA 5, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): COc1cc(/C=C2\Oc3cc(O)ccc3C2=O)ccc1O
InChIKey: HPSPCMSCDNHZJM-CHHVJCJISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): O=C1NCCc2c1[nH]c1ccccc21
InChIKey: FZHZQHNKCPJTNQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 186.21, ALogP 1.45, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): CC(C)=CCc1c2c(c(O)c3c(=O)c4c(oc13)-c1cc(O)c(O)cc1OC4C=C(C)C)C=CC(C)(C)O2
InChIKey: ZZPIXEJZTXAVCX-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1883 nM (pChEMBL 5.71999979019165)
Descriptors: MW 502.56, ALogP 6.67, HBA 7, HBD 3, PSA 109.36, QED 0.27
Compound (SMILES): CC(C)=CCc1c([C@@H]2CCc3ccc(O)cc3O2)cc2c(c1O)OC(C)(C)C=C2
InChIKey: QSCBHDIGHKHWKC-NRFANRHFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.5, ALogP 5.86, HBA 4, HBD 2, PSA 58.92, QED 0.64
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2NC(=O)[C@@]32[C@H](O)[C@@]34NC(=O)[C@]5(CCCN5C3=O)C[C@H]4C2(C)C)O1
InChIKey: CFJMAERFDLWMJL-LQKPOZSPSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Activation of Escherichia coli BLR (DE3) ClpP using FITC-beta casein as substrate assessed as degradation of substrate peptide preincubated for 15 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: EC50 = 87500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 463.53, ALogP 1.71, HBA 5, HBD 3, PSA 107.97, QED 0.54
Compound (SMILES): O=C([O-])c1ccccc1O.[Na+]
InChIKey: ABBQHOQBGMUPJH-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 160.1
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)CCC3=O)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC
InChIKey: KFXVNXQXPRPLQA-CPIHIRBUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 668.78, ALogP 1.79, HBA 11, HBD 2, PSA 144.3, QED 0.29
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](CO[C@@H]3O[C@H](CO)[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: FSBUXLDOLNLABB-ISAKITKMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 786.73, ALogP -3.19, HBA 20, HBD 12, PSA 324.44, QED 0.05
Compound (SMILES): CNC[C@H](O)c1ccc(O)cc1
InChIKey: YRCWQPVGYLYSOX-VIFPVBQESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 167.21, ALogP 0.65, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): CNc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1=O
InChIKey: RAEOYMOPVHBBKE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.36, ALogP 3.05, HBA 3, HBD 2, PSA 65.2, QED 0.71
Compound (SMILES): C[C@H](N)C(=O)CCCC[C@@H](C)C(=O)O
InChIKey: YBWPFLPQZXWNNM-SFYZADRCSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 aminopeptidase activity spectrophotometric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 201.27, ALogP 1.18, HBA 3, HBD 2, PSA 80.39, QED 0.61
Compound (SMILES): C[C@H]1[C@H](C)Oc2c3c(c4c(-c5ccccc5)cc(=O)oc4c2[C@H]1O)OC(C)(C)C=C3
InChIKey: BXENDTPSKAICGV-RXSFTSLZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA dependent DNA polymerase activity of HIV1 recombinant reverse transcriptase p66/p51
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 404.46, ALogP 5.09, HBA 5, HBD 1, PSA 68.9, QED 0.57
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2
InChIKey: FXFBVZOJVHCEDO-IBISWUOJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins before substrate addition measured after 30 mins by fluorescence spectrophotometer analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 175.18, ALogP -2.48, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(-c2cc(C/C(=N/O)C(=O)NCCc3ccc(O)c(Br)c3)cc(Br)c2O)c1)=N\O
InChIKey: XEGSWNKCRGYRFG-HEPSPIFKSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of ARK5 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 942.25, ALogP 6.69, HBA 10, HBD 8, PSA 204.3, QED 0.04
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-PJUICVFASA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1098.03
Compound (SMILES): C=CC(C)(C)C1(CC=C(C)C)C(=O)Nc2ccccc2C1=O
InChIKey: LAXFAGHIJVQGNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 297.4, ALogP 4.38, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): C=C1C[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@H]1C3
InChIKey: TUJQVRFWMWRMIO-GNVSMLMZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cell microsomes assessed as inhibition of [3H]cortisone conversion to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 1553 nM (pChEMBL 5.809999942779541)
Descriptors: MW 288.48, ALogP 4.95, HBA 1, HBD 1, PSA 20.23, QED 0.68
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-DCRHPOARSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ry1R/FKBP12 receptor complex in rabbit sarcoplasmic reticulum
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1019.13
Compound (SMILES): CC(C)=C[C@@H]1C[C@H](C)c2c(O)cc(C)c3c2C1=C(C)C(=O)C3=O
InChIKey: JVQJPMIBFYBOEO-GXFFZTMASA-N
Target: Probable ATP-dependent RNA helicase DDX17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92841
Assay: Inhibition of DDX17 (unknown origin) expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP addition measured after 120 mins by malachite green dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 4.33, HBA 3, HBD 1, PSA 54.37, QED 0.62
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C4
InChIKey: NSEWTSAADLNHNH-TXZJYACMSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Agonist activity at AMPK (unknown origin)
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 576.51, ALogP 2.79, HBA 12, HBD 9, PSA 209.76, QED 0.16
Compound (SMILES): Oc1ccc([C@H]2Oc3c(c(O)cc4c3[C@H]3c5c(O)cc(O)cc5O[C@@](c5ccc(O)c(O)c5)(O4)[C@@H]3O)C[C@@H]2O)cc1
InChIKey: GVKLXAPXNKDQGB-TXZJYACMSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant VEGF-A/VEGFR-1 (unknown origin) interaction after 1 hr by ELISA
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 560.51, ALogP 3.09, HBA 11, HBD 8, PSA 189.53, QED 0.17
Compound (SMILES): CCOC(=O)c1c(C)cc(O)c(C=O)c1O
InChIKey: HUXJGSHUVDWZAM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 224.21, ALogP 1.4, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): C=C1C(=O)O[C@@H](CCCCCCCCCCCCC)[C@@H]1C(=O)O
InChIKey: WZYZDHVPSZCEEP-DLBZAZTESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 324.46, ALogP 4.87, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): CC1=C2C(=COC(C)C2C)C(O)=C(C(=O)O)C1=O
InChIKey: CQIUKKVOEOPUDV-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 250.25, ALogP 1.72, HBA 4, HBD 2, PSA 83.83, QED 0.69
Compound (SMILES): C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)C[C@H]12
InChIKey: OSSDUQKWVVZIGP-SCGWIAOYSA-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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 246.31, ALogP 2.28, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2
InChIKey: FYSHYFPJBONYCQ-QWHCGFSZSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.49, ALogP 4.47, HBA 6, HBD 1, PSA 66.38, QED 0.8
Compound (SMILES): O=C(CCc1ccccc1)c1c(O)cc(O)cc1O
InChIKey: QWQGMMRHTWIOGH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.27, ALogP 2.62, HBA 4, HBD 3, PSA 77.76, QED 0.74
Compound (SMILES): COc1cc(O)c(C(C)=O)c(OC)c1
InChIKey: FBUBVLUPUDBFME-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 196.2, ALogP 1.61, HBA 4, HBD 1, PSA 55.76, QED 0.75
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
InChIKey: MWWSFMDVAYGXBV-RUELKSSGSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CC1=C(CC/C(C)=C/CCC2=CC[C@H](C3=CC(=O)O[C@H]3O)O[C@H]2O)C(C)(C)CCC1
InChIKey: FGJIDQWRRLDGDB-CPIXEKRISA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: P00630
Assay: Inhibition of bee venom phospholipase A2 after 5 mins by spectrophotometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.56, ALogP 4.86, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: ZFLRVRLYWHNAEC-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human recombinant dopamine D1 receptor expressed in HEKT cell membranes by radioligand binding assay
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 341.41, ALogP 3.17, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(O)c3-2)CCN1C
InChIKey: LINHZVMHXABQLB-ZDUSSCGKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2
InChIKey: ORJVQPIHKOARKV-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2 receptor (unknown origin) transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 14830 nM (pChEMBL 4.829999923706055)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)cc(O)c([C@@H]2C[C@@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
InChIKey: JGXZVDAPLSTBGZ-IRPSRAIASA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Activity of rat recombinant DNA polymerase beta using variable levels of DNA template-primer
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 548.68, ALogP 7.97, HBA 7, HBD 5, PSA 127.45, QED 0.11
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)c([C@@H]2C[C@@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
InChIKey: NWJOIWGNEIDTTG-NSJVFKKDSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Activity of rat recombinant DNA polymerase beta using variable levels of DNA template-primer
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 582.69, ALogP 8.03, HBA 7, HBD 5, PSA 127.45, QED 0.08
Compound (SMILES): COc1ccc([C@@]2(O)c3c(ccc(CC=C(C)C)c3O)NC(=O)[C@@H]2OC)cc1
InChIKey: ZRZQXSGEIJXJEO-RBBKRZOGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.44, ALogP 3.11, HBA 5, HBD 3, PSA 88.02, QED 0.69
Compound (SMILES): CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
InChIKey: USZYSDMBJDPRIF-SVEJIMAYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 811.88, ALogP 3.16, HBA 16, HBD 4, PSA 217.05, QED 0.23
Compound (SMILES): OC[C@H]1NCC[C@H](O)[C@@H]1O
InChIKey: YZNNBIPIQWYLDM-NGJCXOISSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZUM4
Assay: Concentration that causes 50% inhibition of mammalian lactase beta-galactosidase was determined in rat intestine
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey: MYXNWGACZJSMBT-VJXVFPJBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.38, ALogP 0.09, HBA 10, HBD 7, PSA 181.05, QED 0.3
Compound (SMILES): COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O
InChIKey: TYALNCRUIKOKGP-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of p50 after 1 hr by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.48, ALogP 4.28, HBA 7, HBD 4, PSA 120.36, QED 0.34
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: RTATXGUCZHCSNG-QHWHWDPRSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase
Measurement: IC50 = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 594.52, ALogP -1.39, HBA 15, HBD 9, PSA 249.2, QED 0.16
Compound (SMILES): COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1
InChIKey: MGJLSBDCWOSMHL-MIUGBVLSSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.41, ALogP 0.65, HBA 9, HBD 4, PSA 138.82, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)-c1c3c(cc4c1[C@H](C2)N(C)CC4)OCO3
InChIKey: YJWBWQWUHVXPNC-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84