lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)=CCC/C(C)=C\CO
InChIKey: GLZPCOQZEFWAFX-YFHOEESVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 154.25, ALogP 2.67, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O
InChIKey: NOOLISFMXDJSKH-KXUCPTDWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 156.27, ALogP 2.44, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): C=CCc1ccc(OC)cc1
InChIKey: ZFMSMUAANRJZFM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 148.2, ALogP 2.42, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3ccnc(c13)C2=O
InChIKey: ZYKCETVKVRJFGD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.36, ALogP 3.48, HBA 6, HBD 0, PSA 66.88, QED 0.56
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal brush border membrane sucrase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: WYZWZEOGROVVHK-RPJJWQTDSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2514 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.78, ALogP 2.69, HBA 6, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIKey: BZDICYRSPZNHNV-LULZRBEKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 556.78, ALogP 7.35, HBA 5, HBD 1, PSA 89.9, QED 0.29
Compound (SMILES): O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21
InChIKey: DEMKZLAVQYISIA-ZRWXNEIDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.4, ALogP 0.28, HBA 9, HBD 5, PSA 145.91, QED 0.47
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
InChIKey: DLIKSSGEMUFQOK-SFTVRKLSSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of human OATP2B1 expressed in Flp-In-CHO cells assessed as inhibition of OATP2B1 mediated DBF uptake using DBF as fluorescent substrate incubated for 2 mins by BCA assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 434.4, ALogP -0.02, HBA 10, HBD 6, PSA 166.14, QED 0.39
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1
InChIKey: HMUJXQRRKBLVOO-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.28, ALogP 2.81, HBA 5, HBD 2, PSA 75.99, QED 0.89
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O
InChIKey: DWFFHRSGCPBMKD-OOJAHTAHSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding site of human recombinant HSP90A expressed in Escherichia coli measured after 32 hrs by fluorescence polarization assay
Measurement: IC50 = 18.41 nM (pChEMBL 7.739999771118164)
Descriptors: MW 560.64, ALogP 2.06, HBA 9, HBD 3, PSA 163.48, QED 0.34
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChIKey: KYQZWONCHDNPDP-QNDFHXLGSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.38, ALogP 0.34, HBA 9, HBD 5, PSA 149.82, QED 0.41
Compound (SMILES): O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12
InChIKey: ISQRJFLLIDGZEP-CMWLGVBASA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of interleukin-5 in mouse Y16 cells
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 432.38, ALogP 0.05, HBA 10, HBD 6, PSA 170.05, QED 0.33
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChIKey: SGEWCQFRYRRZDC-VPRICQMDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) aldose reductase isolated from lens using DL-glyceraldehyde as substrate after 30 min by fluorometric analysis
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 432.38, ALogP 0.09, HBA 10, HBD 7, PSA 181.05, QED 0.3
Compound (SMILES): CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIKey: XIWFQDBQMCDYJT-UHFFFAOYSA-M
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.57, ALogP 6.57, HBA 0, HBD 0, PSA 0, QED 0.27
Compound (SMILES): O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1
InChIKey: TUSDEZXZIZRFGC-XIGLUPEJSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 634.46, ALogP -0.3, HBA 18, HBD 11, PSA 310.66, QED 0.1
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-QATBOUOLSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 558.71, ALogP 3.5, HBA 8, HBD 3, PSA 138.2, QED 0.26
Compound (SMILES): CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIKey: QGNJRVVDBSJHIZ-QHLGVNSISA-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 328.5, ALogP 6.08, HBA 2, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): O=C(O)c1c(O)cccc1O
InChIKey: AKEUNCKRJATALU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChIKey: KMOUJOKENFFTPU-QNDFHXLGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to TNF-alpha (unknown origin)
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.38, ALogP 0.05, HBA 10, HBD 6, PSA 170.05, QED 0.33
Compound (SMILES): CCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
InChIKey: IYIYMCASGKQOCZ-DJRRULDNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 = 16447.9 nM (pChEMBL 4.78000020980835)
Descriptors: MW 353.51, ALogP 5.22, HBA 2, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): COc1cccc(OC)c1C(=O)O
InChIKey: MBIZFBDREVRUHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 182.18, ALogP 1.4, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): COC(=O)c1ccc(O)cc1O
InChIKey: IIFCLXHRIYTHPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): COC(=O)c1ccc(O)c(O)c1
InChIKey: CUFLZUDASVUNOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): COC(=O)c1cc(O)cc(O)c1
InChIKey: RNVFYQUEEMZKLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DJSISFGPUUYILV-ZFORQUDYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in CHO cells
Measurement: IC50 = 63400 nM (pChEMBL 4.199999809265137)
Descriptors: MW 462.36, ALogP -0.15, HBA 11, HBD 7, PSA 207.35, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(O)cc1O
InChIKey: BRDIPNLKURUXCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(O)c(O)c1
InChIKey: KBPUBCVJHFXPOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CCOC(=O)c1cc(O)cc(O)c1
InChIKey: APHYVLPIZUVDTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): COc1cc(CC(=O)O)ccc1O
InChIKey: QRMZSPFSDQBLIX-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 182.18, ALogP 1.03, HBA 3, HBD 2, PSA 66.76, QED 0.73
Compound (SMILES): O=C1CC(c2ccc(O)c(O)c2)Oc2c1c(O)cc(O)c2[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1
InChIKey: IMIXFUXOSFSXPC-IYIVSNSKSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of human tissue kallikrein-3 expressed in baculovirus infected insect cells using Abz-KLYSSQ-EDDnp as substrate preincubated for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 558.5, ALogP 4.43, HBA 11, HBD 7, PSA 194.21, QED 0.18
Compound (SMILES): COc1ccc2c(c1O)Oc1c(O)ccc3c1[C@H](C2)N(C)CC3
InChIKey: ZBTOEEFERPMYTH-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.35, ALogP 2.98, HBA 5, HBD 2, PSA 62.16, QED 0.85
Compound (SMILES): COc1cc2c(cc1O)Oc1c(O)ccc3c1[C@H](C2)N(C)CC3
InChIKey: VRFVDWALYCNYTM-LBPRGKRZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of D1 receptor (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 313.35, ALogP 2.98, HBA 5, HBD 2, PSA 62.16, QED 0.85
Compound (SMILES): CCCCC/C=C/C=C/C=O
InChIKey: JZQKTMZYLHNFPL-BLHCBFLLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 152.24, ALogP 2.88, HBA 1, HBD 0, PSA 17.07, QED 0.25
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
InChIKey: GUGHGUXZJWAIAS-QQYBVWGSSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: PUBCHEM_BIOASSAY: 14-3-3 protein interaction modulators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 422 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 < 781.25 nM (pChEMBL 6.10699987411499)
Descriptors: MW 527.53, ALogP 1.03, HBA 11, HBD 5, PSA 185.84, QED 0.31
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: JAZBEHYOTPTENJ-JLNKQSITSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPAR-alpha (unknown origin) by SPA assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 302.46, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.33
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)ccc2cc(-c3cc(O)cc(O)c3CC=C(C)C)oc12
InChIKey: WCJPAQJEARHLGS-KEBDBYFISA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha protein accumulation in human Hep3B cells treated for 30 mins measured after 12 hrs by Western blot analysis
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 446.59, ALogP 7.96, HBA 4, HBD 3, PSA 73.83, QED 0.31
Compound (SMILES): C=C1NC(=O)C(C)C(CCC(C)C(=O)/C=C/C(C)=C/CC(C)CCCCCCC)OC(=O)[C@H](CC(OS(=O)(=O)O)C(N)=O)NC(=O)[C@@H](C)CNC1=O
InChIKey: XLDIAUNLPWGNHO-NUPNHORYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition topoisomerase 1 in human A549 cells assessed as conversion of supercoiled pBR322 DNA to relaxed form
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 754.94, ALogP 3.35, HBA 10, HBD 5, PSA 237.36, QED 0.04
Compound (SMILES): CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
InChIKey: IGWDEVSBEKYORK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Competitive inhibition of CYP1B1 (unknown origin) expressed in yeast microsomes using (-)benzo[a]pyrene-7R-trans-7,8-dihyrodiol (B[a]P-7,8-diol) as substrate
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 270.28, ALogP 3.88, HBA 4, HBD 0, PSA 52.58, QED 0.53
Compound (SMILES): CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]2NC(=O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)Cc3c[nH]c4cc(ccc34)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1
InChIKey: JJGZGELTZPACID-OTLJHNKQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of disintegration activity of HIV1 integrase catalytic core domain (50 to 212)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1328.78
Compound (SMILES): CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]2NC(=O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)Cc3c[nH]c4c(cccc34)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1
InChIKey: FRRCHJPQSWYJSH-OZICGBTHSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus ATCC 29213 FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1328.78
Compound (SMILES): CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1
InChIKey: HXCGUCZXPFBNRD-DNLMCPORSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.4, ALogP -0.31, HBA 9, HBD 4, PSA 138.82, QED 0.5
Compound (SMILES): COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc(O)c(OC)c2)ccc1O
InChIKey: HGXBRUKMWQGOIE-FEBSWUBLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 18690 nM (pChEMBL 4.730000019073486)
Descriptors: MW 358.39, ALogP 3.19, HBA 6, HBD 2, PSA 77.38, QED 0.87
Compound (SMILES): CC(C)=CCC[C@@H](C)c1ccc(C)c(O)c1
InChIKey: FKWGCEDRLNNZOZ-GFCCVEGCSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI Y156V mutant
Measurement: IC50 = 37660 nM (pChEMBL 4.420000076293945)
Descriptors: MW 218.34, ALogP 4.55, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@H](C(N)=O)CSSC[C@H](NC(=O)[C@@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: PRXVBAUMWHTDJW-HEDOAMBMSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08104
Assay: Inhibition of rat Nav1.3 channel expressed in Xenopus oocytes by whole cell voltage clamp technique
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1884.19
Compound (SMILES): N#Cc1c(O)c2c(-c3ccc(-c4ccccc4O)cc3)csc2[nH]c1=O
InChIKey: CTESJDQKVOEUOY-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Binding affinity to human recombinant N-terminal AVI-tagged phosphorylated AMPK alpha1beta1gamma1 expressed in Escherichia coli BL21 cells after 1 to 10 mins by biolayer interferometry
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 360.39, ALogP 4.21, HBA 5, HBD 3, PSA 97.11, QED 0.5
Compound (SMILES): CCCCCC(O)/C=C/C=O
InChIKey: JVJFIQYAHPMBBX-FNORWQNLSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at full length rat TRPA1 transfected in HEK293F cells assessed as increase in Ca2+ influx by FLIPR calcium assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 156.22, ALogP 1.68, HBA 2, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity was evaluated in human mu opioid receptors transfected with CHO cells by [35S]GTP-gamma-S, assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN(C)C(=N)NCCC[C@H](N)C(=O)O
InChIKey: YDGMGEXADBMOMJ-LURJTMIESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 202.26, ALogP -0.74, HBA 3, HBD 4, PSA 102.44, QED 0.27
Compound (SMILES): OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Competitive inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)-thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB after 8 to 22 hrs by fluorescence polarization assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 180.16, ALogP -3.22, HBA 6, HBD 5, PSA 110.38, QED 0.29
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
InChIKey: OVRNDRQMDRJTHS-FMDGEEDCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.21, ALogP -3.08, HBA 6, HBD 5, PSA 119.25, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)[C@@H](C)CC)[C@@H](C)CC)C(=O)O
InChIKey: IOYZOIKEFKGZDU-QPUKNUKYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Inhibition of rat NMDA NR2D receptor expressed in xenopus oocytes coexpressing NMDA NR13b assessed as effect on glycine-induced current response at -70 mV by voltage clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 2352.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)CC)C(=O)O
InChIKey: VTQBQWQOPQHYBK-ZFIHJAGYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Inhibition of rat NMDA NR2D receptor expressed in xenopus oocytes coexpressing NMDA NR13b assessed as effect on glycine-induced current response at -70 mV by voltage clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 2463.59
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCC(=O)O)NC(=O)CN)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: RSPMYQHWMOUHIS-OIGJLTJFSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Inhibition of rat NMDA NR2D receptor expressed in xenopus oocytes coexpressing NMDA NR13b assessed as effect on glycine-induced current response at -70 mV by voltage clamp method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 2189.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HTBKFGWATIYCSF-QGXIKSNHSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Inhibition of rat NMDA NR2D receptor expressed in xenopus oocytes coexpressing NMDA NR13b assessed as effect on glycine-induced current response at -70 mV by voltage clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 2264.21
Compound (SMILES): Nc1c(O)cccc1C(=O)O
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
InChIKey: SJJKUNDBFWUAQB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 510.21, ALogP 5.26, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: QOSVXCGYSOHDAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 480.87, ALogP 6.4, HBA 2, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IKIIZLYTISPENI-ZFORQUDYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal GST-tagged full length SARS CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells measured after 48 hrs by qRT-PCR analysis
Measurement: EC50 = 10270 nM (pChEMBL 4.989999771118164)
Descriptors: MW 446.36, ALogP 0.14, HBA 10, HBD 6, PSA 187.12, QED 0.3
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21.Cl
InChIKey: BSWAWVOHMZNXOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12
InChIKey: LBBJNGFCXDOYMQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 198.22, ALogP 2.32, HBA 1, HBD 2, PSA 48.65, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1O
InChIKey: KLAOKWJLUQKWIF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): COc1c(O)cc2c(=O)oc3c(OC)c(O)cc4c(=O)oc1c2c34
InChIKey: KLAGYIBJNXLDTL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.25, ALogP 1.92, HBA 8, HBD 2, PSA 119.34, QED 0.42
Compound (SMILES): CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C
InChIKey: ZRVDANDJSTYELM-FXAWDEMLSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Binding affinity to Mycobacterium tuberculosis FtsZ
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 286.46, ALogP 5.55, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C=O)[C@H](C=O)[C@@]12C
InChIKey: ADWFEADZGIHPDE-QGERINELSA-N
Target: Transient receptor potential cation channel subfamily M member 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q923J1
Assay: Inhibition of mouse FLAG-tagged TRPM7 expressed in HEK293 cells assessed as reduction in BAPTA-induced intracellular calcium flux after 15 to 60 mins by whole cell patch clamp electrophysiology method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 428.61, ALogP 5.54, HBA 4, HBD 0, PSA 60.44, QED 0.44
Compound (SMILES): C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O
InChIKey: QUVGEKPNSCFQIR-UTOQUPLUSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Non-competitive inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli assessed as dissociation constant for ternary enzyme-substrate-inhibitor complex using NAD+ substrate by Lineweaver-Burk plot method
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 342.48, ALogP 6.05, HBA 2, HBD 2, PSA 57.53, QED 0.34
Compound (SMILES): CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O
InChIKey: YXHVCZZLWZYHSA-FPLPWBNLSA-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 346.51, ALogP 6.5, HBA 2, HBD 2, PSA 57.53, QED 0.3
Compound (SMILES): CCCCCCCCCCCCc1cccc(O)c1C(=O)O
InChIKey: CEUCMBLQZFAWPS-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Non-competitive inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli assessed as dissociation constant for ternary enzyme-substrate-inhibitor complex using D-glyceraldehyde-3-phosphate substrate by Lineweaver-Burk plot method
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 306.45, ALogP 5.55, HBA 2, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): COc1cc2c(cc1O)C(Cc1ccc(O)cc1)NCC2
InChIKey: LVVKXRQZSRUVPY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.34, ALogP 2.54, HBA 4, HBD 3, PSA 61.72, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(O)cc1)NCC2
InChIKey: NKBBUUNAVOMVER-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 46770 nM (pChEMBL 4.329999923706055)
Descriptors: MW 299.37, ALogP 2.84, HBA 4, HBD 2, PSA 50.72, QED 0.91
Compound (SMILES): CC(C)=CCc1c(O)cc2oc3c(CC=C(C)C)c(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
InChIKey: WVJYEKGQSBGNRP-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 464.56, ALogP 6.29, HBA 6, HBD 4, PSA 111.13, QED 0.19
Compound (SMILES): COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)C=CC(C)(C)O2
InChIKey: DPAGRPSAFDXQDN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 334.37, ALogP 4.65, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LIIFBMGUDSHTOU-CFYIDONUSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CES1A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 424.71, ALogP 8.38, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 by displacement of [3H]QNB in rat myocardium
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(Cc3cc(O)ccc3O)[C@@H](C)CC[C@]12C
InChIKey: JSPUCPNQXKTYRO-LWILDLIXSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77759
Assay: Inhibition of African green monkey SOAT2 expressed in CHO cells using [1-14C]oleic acid incubated for 6 hrs by TLC based method
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 314.47, ALogP 5.44, HBA 2, HBD 2, PSA 40.46, QED 0.56
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O
InChIKey: WEYVVCKOOFYHRW-GOSISDBHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.32, ALogP 2.13, HBA 7, HBD 3, PSA 121.13, QED 0.55
Compound (SMILES): O=C1OC[C@H]2OC(O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIKey: IYMHVUYNBVWXKH-ZITZVVOASA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin by Lineweaver-Burke plot analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 784.54, ALogP 0.67, HBA 22, HBD 13, PSA 377.42, QED 0.07
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3ccccc23)N1C
InChIKey: GXBMTEAMDOVNLO-TVSYJCFYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 268.32, ALogP 1.9, HBA 2, HBD 1, PSA 51.7, QED 0.8
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O
InChIKey: NOOLISFMXDJSKH-KXUCPTDWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 156.27, ALogP 2.44, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): C=CCc1ccc(OC)cc1
InChIKey: ZFMSMUAANRJZFM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 148.2, ALogP 2.42, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3ccnc(c13)C2=O
InChIKey: ZYKCETVKVRJFGD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 351.36, ALogP 3.48, HBA 6, HBD 0, PSA 66.88, QED 0.56
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha-glucosidase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: WYZWZEOGROVVHK-RPJJWQTDSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 364.78, ALogP 2.69, HBA 6, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21
InChIKey: DEMKZLAVQYISIA-ZRWXNEIDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jinan/15/90 H3N2 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.4, ALogP 0.28, HBA 9, HBD 5, PSA 145.91, QED 0.47
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1
InChIKey: HMUJXQRRKBLVOO-AWEZNQCLSA-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 286.28, ALogP 2.81, HBA 5, HBD 2, PSA 75.99, QED 0.89
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O
InChIKey: DWFFHRSGCPBMKD-OOJAHTAHSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding site of human recombinant HSP90A expressed in Escherichia coli measured after 44 hrs by fluorescence polarization assay
Measurement: IC50 = 18.12 nM (pChEMBL 7.739999771118164)
Descriptors: MW 560.64, ALogP 2.06, HBA 9, HBD 3, PSA 163.48, QED 0.34
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChIKey: KYQZWONCHDNPDP-QNDFHXLGSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to IL-2 (unknown origin)
Measurement: Kd = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 416.38, ALogP 0.34, HBA 9, HBD 5, PSA 149.82, QED 0.41
Compound (SMILES): O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12
InChIKey: ISQRJFLLIDGZEP-CMWLGVBASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.38, ALogP 0.05, HBA 10, HBD 6, PSA 170.05, QED 0.33
Compound (SMILES): CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIKey: XIWFQDBQMCDYJT-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.57, ALogP 6.57, HBA 0, HBD 0, PSA 0, QED 0.27
Compound (SMILES): O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1
InChIKey: TUSDEZXZIZRFGC-XIGLUPEJSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human COLO201 cellular topoisomerase-1 mediated plasmid DNA cleavage by electrophoresis in presence of 70 units of enzyme
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 634.46, ALogP -0.3, HBA 18, HBD 11, PSA 310.66, QED 0.1
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-QATBOUOLSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 558.71, ALogP 3.5, HBA 8, HBD 3, PSA 138.2, QED 0.26
Compound (SMILES): CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIKey: QGNJRVVDBSJHIZ-QHLGVNSISA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 328.5, ALogP 6.08, HBA 2, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): O=C(O)c1c(O)cccc1O
InChIKey: AKEUNCKRJATALU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChIKey: KMOUJOKENFFTPU-QNDFHXLGSA-N
Target: Dihydroorotate dehydrogenase (fumarate) (SINGLE PROTEIN), Leishmania major
UniProt: Q4QEW7
Assay: Inhibition of recombinant oligo-histidine-tagged Leishmania major DHODH expressed in Escherichia coli BL21(DE3) cells using DHO as substrate measured after 60 secs
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 432.38, ALogP 0.05, HBA 10, HBD 6, PSA 170.05, QED 0.33
Compound (SMILES): CCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
InChIKey: IYIYMCASGKQOCZ-DJRRULDNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.51, ALogP 5.22, HBA 2, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): COc1cccc(OC)c1C(=O)O
InChIKey: MBIZFBDREVRUHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 182.18, ALogP 1.4, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): COC(=O)c1ccc(O)cc1O
InChIKey: IIFCLXHRIYTHPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): COC(=O)c1ccc(O)c(O)c1
InChIKey: CUFLZUDASVUNOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): COC(=O)c1cc(O)cc(O)c1
InChIKey: RNVFYQUEEMZKLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DJSISFGPUUYILV-ZFORQUDYSA-N
Target: UDP-glucuronosyltransferase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22309
Assay: Drug metabolism assessed as human recombinant UGT1A1-mediated formation of scutellarein-6,7-diglucuronide after 25 mins by HPLC/UV analysis
Measurement: Ki = 96600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 462.36, ALogP -0.15, HBA 11, HBD 7, PSA 207.35, QED 0.25