lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Ki = 130 nM (pChEMBL 6.889999866485596)
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: Ki = 1000 nM (pChEMBL 6)
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: Ki = 230 nM (pChEMBL 6.639999866485596)
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: Ki = 970 nM (pChEMBL 6.010000228881836)
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: Ki = 1330 nM (pChEMBL 5.880000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 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): 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: Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
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 human recombinant IGF2BP1 assessed as dissociation constant by SPR analysis
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 558.71, ALogP 3.5, 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: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-induced mouse BV2 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.73, ALogP 8.46, HBA 1, HBD 0, PSA 17.07, QED 0.38
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: 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 = 3981.1 nM (pChEMBL 5.400000095367432)
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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 262.3, ALogP 1.25, HBA 4, HBD 1, PSA 63.6, QED 0.53
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 > 30000 nM (pChEMBL 4.5229997634887695)
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 > 30000 nM (pChEMBL 4.5229997634887695)
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: 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 = 17740.7 nM (pChEMBL 4.75)
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: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 7710 nM (pChEMBL 5.110000133514404)
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 = 16630 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 = 21360 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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells by radioligand binding assay
Measurement: Ki = 3310 nM (pChEMBL 5.480000019073486)
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 = 29870 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: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
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: 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 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: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 10 mins followed by substrate addition and measured for 20 mins by Fluorescence microplate reader assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.68
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UGQMRVRMYYASKQ-KQYNXXCUSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
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: Binding affinity to C-terminal His6-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE) measured after 20 mins by Red-NHS fluorescence dye-based microscale thermophoresis analysis
Measurement: Kd = 45300 nM (pChEMBL 4.340000152587891)
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: 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 = 14988.9 nM (pChEMBL 4.820000171661377)
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: 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 = 1122 nM (pChEMBL 5.949999809265137)
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: 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 = 17782.8 nM (pChEMBL 4.75)
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: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
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: 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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 254.24, ALogP 2.18, HBA 4, HBD 1, PSA 63.6, 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: Non-competitive inhibition of PTP1B (unknown origin) assessed as hydrolysis of para-nitrophenylphosphate by Lineweaver-Burk plot
Measurement: Ki = 10330 nM (pChEMBL 4.989999771118164)
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: 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 = 562.3 nM (pChEMBL 6.25)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of radioligand from 5HT2 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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of radioligand from 5HT2 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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
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-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from adrenergic Alpha-1B receptor in Wistar rat liver membrane after 60 mins
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human GST-tagged PTP1B catalytic domain expressed in Escherichia coli BL21 using para-nitrophenyl phosphate as substrate
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: 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 8.02, HBA 1, HBD 1, PSA 20.23, QED 0.39
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 rifampicin-mediated drug transport
Measurement: Ki = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 869.06, ALogP 1.24, HBA 16, HBD 8, PSA 235.68, QED 0.17
Compound (SMILES): COc1c(C(=O)/C=C(\O)c2ccccc2)ccc2occc12
InChIKey: IHWPQGIYXJKCOV-PTNGSMBKSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in HEK293 cells assessed as reduction in CYP1A1 mediated B[alpha]P-7,8- dihydrodiol induced-toxicity by measuring EC50 at 3 times of IC50 concentration by MTT assay (Rvb = 1.4 +/ 0.4 uM)
Measurement: EC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 294.31, ALogP 4.22, HBA 4, HBD 1, PSA 59.67, QED 0.44
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: 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 = 3162.3 nM (pChEMBL 5.5)
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: 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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 322.32, ALogP 3.1, HBA 5, HBD 1, PSA 72.83, QED 0.69
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 isothermal titration calorimetry
Measurement: Kd = 5900 nM (pChEMBL 5.230000019073486)
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 KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of HAT PCAF
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): 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, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11884
Assay: Inhibition of Sprague-Dawley rat mitochondrial aldehyde dehydrogenase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11884
Assay: Inhibition of Sprague-Dawley rat mitochondrial aldehyde dehydrogenase
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 686.62, ALogP -0.01, HBA 14, HBD 10, PSA 262.74, QED 0.12
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O
InChIKey: MCCACAIVAXEFAL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from human recombinant full length ERalpha
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 242.27, ALogP 3.16, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): COC1=CC2=C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@]3(C)OC2=CC1=O
InChIKey: ZBJMJNFORKVCHU-MXNKGDRCSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of His-tagged human platelet 12-lipoxygenase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 342.48, ALogP 4.94, HBA 3, HBD 0, PSA 35.53, QED 0.68
Compound (SMILES): COc1cc2c(cc1O)O[C@@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)C1=C2
InChIKey: BUIFJDSTUGQXPL-NYVOZVTQSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of His-tagged human platelet 12-lipoxygenase
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 342.48, ALogP 5.56, HBA 3, HBD 1, PSA 38.69, QED 0.73
Compound (SMILES): CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3
InChIKey: XFFOMNJIDRDDLQ-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O
InChIKey: UWQYBLOHTQWSQD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage into amyloid beta after 60 mins using Rh-EVNLDAEFK-Quencher as a substrate by FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.42
Compound (SMILES): COc1cc2c(cc1O)O[C@@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1[C@@H]2OC
InChIKey: JAGJWSBNJZPDNL-FCSJJDFTSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of His-tagged human platelet 12-lipoxygenase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 374.52, ALogP 5.48, HBA 4, HBD 1, PSA 47.92, QED 0.74
Compound (SMILES): CCCCCCCC/C=C\c1c(C)c(/C=C\CCCCCCCC)c2[n+](c1C)CCC2.O=C([O-])C(F)(F)F
InChIKey: IMNADGBFDKRXGY-HDZLQULISA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in MOLT4/CCR5 cells assessed as inhibition of CCL5-induced intracellular calcium mobilization by spectrophotometry
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 424.74, ALogP 9.06, HBA 0, HBD 0, PSA 3.88, QED 0.18
Compound (SMILES): CC1OC(=O)c2c3c(c(O)c(O)c21)OC(C)(C)CC3
InChIKey: VXRIEWIAVSRHJN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]human-MIP1-alpha from human CCR5 receptor expressed in CHO cells by SPA
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 264.28, ALogP 2.43, HBA 5, HBD 2, PSA 75.99, QED 0.56
Compound (SMILES): OCC(O)CCCCC(O)CC(O)CCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: ABLRAGJKLQYRRX-LXHJOMHSSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4FZV0
Assay: Inhibition of rat epididymis beta-mannosidase by spectrophotometry
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 395.49, ALogP -2.4, HBA 9, HBD 9, PSA 173.87, QED 0.15
Compound (SMILES): OCC(O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: ZJRUOSSQTZGFJV-UHEPRFFZSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Sus scrofa
UniProt: I3LIR5
Assay: Inhibition of pig kidney alpha alpha-trehalase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.28
Compound (SMILES): CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C
InChIKey: MIZMDSVSLSIMSC-VYLWARHZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 639.83, ALogP 3.15, HBA 9, HBD 0, PSA 139.83, QED 0.32
Compound (SMILES): C/C1=C\[C@H](O)C[C@]2(C)O[C@@H]2CC(C)(C)/C=C/C1=O
InChIKey: RTKZIRJGSBHFAV-BKHUMSDISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.34, ALogP 2.4, HBA 3, HBD 1, PSA 49.83, QED 0.67
Compound (SMILES): C/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/[C@H](O)C1
InChIKey: NBVYFPSAUFQMAK-XVCAIJIUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.34, ALogP 3.19, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H]1OC(C)=O
InChIKey: BHCRVKVXJRBQJR-YPDHAKIYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.46, ALogP 1.92, HBA 12, HBD 4, PSA 182.19, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H]1OC(C)=O
InChIKey: OFWDHNGVKNRLFY-LHZKXVGGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by radiometric assay
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 558.49, ALogP 2.5, HBA 13, HBD 3, PSA 188.26, QED 0.3
Compound (SMILES): C/C1=C\[C@H](O)C[C@@]2(C)O[C@@H]2CC(C)(C)/C=C/C1=O
InChIKey: RTKZIRJGSBHFAV-VLROITNISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.34, ALogP 2.4, HBA 3, HBD 1, PSA 49.83, QED 0.67
Compound (SMILES): C/C1=C\CC[C@@]2(C)O[C@@H]2CC(C)(C)/C=C/C1=O
InChIKey: UXYYOHOTPOQJPD-OEPOZYLCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.34, ALogP 3.43, HBA 2, HBD 0, PSA 29.6, QED 0.6
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C
InChIKey: VWQNZPASHLNLEM-WKSZPJAWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.46, ALogP 1.92, HBA 12, HBD 4, PSA 182.19, QED 0.36
Compound (SMILES): CC(=O)O[C@H]1[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@@H](C)[C@H](O)[C@H]1O
InChIKey: QGPZJURATJCKHO-KNRSITRYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.42, ALogP 1.35, HBA 11, HBD 5, PSA 176.12, QED 0.35
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H]1O
InChIKey: APRVHMRKRPHQLM-NDUFOHEISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.42, ALogP 1.35, HBA 11, HBD 5, PSA 176.12, QED 0.35
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C
InChIKey: AGQLGMXLTFMOAP-OEHKQELHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.42, ALogP 1.35, HBA 11, HBD 5, PSA 176.12, QED 0.35
Compound (SMILES): CCCCC[C@H](O)CC(=O)CCc1ccc(OC)c(O)c1
InChIKey: LPRPIMHDDACJHT-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.39, ALogP 3.23, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): C=C[C@@H]1C[N@@]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-VPCNSNALSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: KHBJLRRAMCJZLZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 308.42, ALogP 4.4, HBA 4, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): CCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O
InChIKey: LRYVDYNQYBMNJP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 292.42, ALogP 4.52, HBA 3, HBD 0, PSA 43.37, QED 0.42
Compound (SMILES): C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: FAKRSMQSSFJEIM-RQJHMYQMSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Compound was evaluated for inhibition of human AGTR2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.29, ALogP 0.63, HBA 3, HBD 2, PSA 57.61, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIKey: FUQPCSMHHDRTPK-KUIUNYDASA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of carboxypeptidase A (unknown origin) assessed as reduction in hydrolysis of hippuryl-L-phenylalanine using hippuryl-L-phenylalanine as substrate
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 923.13, ALogP 1.72, HBA 10, HBD 12, PSA 317.5, QED 0.06
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: JKPISQIIWUONPB-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1cc2c(cc1O)C[C@@H]1NCCc3cc(O)c(OC)c-2c31
InChIKey: KYVJVURXKAZJRK-LBPRGKRZSA-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 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 313.35, ALogP 2.52, HBA 5, HBD 3, PSA 70.95, QED 0.79
Compound (SMILES): COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@@H](C)N[C@@H]4C)ccc(O)c12
InChIKey: JOXWHCNNDTWJPX-CHWSQXEVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS CoV-2 main protease assessed as inhibition constant
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.46, ALogP 4.54, HBA 5, HBD 4, PSA 81.95, QED 0.53
Compound (SMILES): CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIKey: WURBVZBTWMNKQT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.75, ALogP 3.12, HBA 5, HBD 0, PSA 57.01, QED 0.87
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O
InChIKey: OJXQLGQIDIPMTE-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 396.44, ALogP 4.79, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)cccc3c(=O)c2c1O
InChIKey: GVQOVMKBYJKZSY-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 380.44, ALogP 5.08, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC
InChIKey: CJGYSWNGNKCJSB-YVLZZHOMSA-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 469.39, ALogP 1.69, HBA 11, HBD 2, PSA 163.99, QED 0.45
Compound (SMILES): N[C@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-REOHCLBHSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): C/C(=C\CC[C@H](C)[C@]1(C)CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O
InChIKey: PSSOTMPEBLYOAS-MGULVPRESA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat recombinant DNA polymerase beta after 20 mins by noncompetitive inhibition assay in presence of activated calf thymus DNA and 0.1 mg/mL BSA
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 470.74, ALogP 7.79, HBA 2, HBD 2, PSA 57.53, QED 0.32
Compound (SMILES): CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1
InChIKey: PXMNMQRDXWABCY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.82, ALogP 3.34, HBA 4, HBD 1, PSA 50.94, QED 0.92
Compound (SMILES): COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
InChIKey: QGHREAKMXXNCOA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.4, ALogP 1.79, HBA 6, HBD 4, PSA 100.72, QED 0.6
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O
InChIKey: QUQPHWDTPGMPEX-QJBIFVCTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jiangsu/10/2003 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 610.57, ALogP -1.16, HBA 15, HBD 8, PSA 234.29, QED 0.18
Compound (SMILES): CC1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4[nH]c23)O1
InChIKey: QMIBOFBCPAGGAC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) assessed as inhibition of phosphate incorporation into substrate in presence of radiolabeled ATP
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 3.28, HBA 4, HBD 3, PSA 82.55, QED 0.56
Compound (SMILES): Oc1ccc(C2CCc3ccc(O)cc3O2)cc1
InChIKey: YXMLGIGHGPSEKA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: Inhibition of rat sPLA2 group 2A
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 242.27, ALogP 3.16, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O
InChIKey: RJURFGZVJUQBHK-IIXSONLDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1255.44
Compound (SMILES): C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C
InChIKey: KEVYVLWNCKMXJX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.54, ALogP 6.36, HBA 1, HBD 1, PSA 20.23, QED 0.39
Compound (SMILES): COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3N(C)CC2)N(C)CC4
InChIKey: LFFQVHXIFJLJSP-IZLXSDGUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 594.71, ALogP 6.56, HBA 8, HBD 2, PSA 83.86, QED 0.27
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3
InChIKey: WVTKBKWTSCPRNU-XZWHSSHBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 622.76, ALogP 7.16, HBA 8, HBD 0, PSA 61.86, QED 0.24
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: IIQSJHUEZBTSAT-VMPREFPWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 608.74, ALogP 6.86, HBA 8, HBD 1, PSA 72.86, QED 0.27
Compound (SMILES): COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4
InChIKey: DFOCUWZXJBAUSQ-URLMMPGGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 608.74, ALogP 6.86, HBA 8, HBD 1, PSA 72.86, QED 0.27
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4c3Oc3c(ccc5c3[C@H](C2)N(C)CC5)O4)CCN1C
InChIKey: IGGMWDYWFSLMOW-SVBPBHIXSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 12183 nM (pChEMBL 4.909999847412109)
Descriptors: MW 576.69, ALogP 7.25, HBA 7, HBD 0, PSA 52.63, QED 0.22
Compound (SMILES): CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
InChIKey: SBPBAQFWLVIOKP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.59, ALogP 4.72, HBA 5, HBD 0, PSA 40.58, QED 0.55
Compound (SMILES): CNC(=O)Oc1ccccc1OC(C)C
InChIKey: ISRUGXGCCGIOQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 209.25, ALogP 2.19, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): Cn1cc(C[C@H](N)C(=O)O)c2ccccc21
InChIKey: ZADWXFSZEAPBJS-JTQLQIEISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 218.26, ALogP 1.13, HBA 3, HBD 2, PSA 68.25, QED 0.81