lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](C)C2
InChIKey: OGJPBGDUYKEQLA-NEPJUHHUSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Binding affinity to CM5 sensor chip immobilized recombinant full-length TRBP (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 386.44, ALogP 4.18, HBA 6, HBD 1, PSA 66.38, QED 0.85
Compound (SMILES): CCNCCc1cc(O)c(OC)c2c1ccc1cc(O)c(OC)cc12
InChIKey: ZXHXNCWTOJTRSO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric method
Measurement: IC50 = 27220 nM (pChEMBL 4.570000171661377)
Descriptors: MW 341.41, ALogP 3.57, HBA 5, HBD 3, PSA 70.95, QED 0.47
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)cc(O)c([C@@H]2C[C@@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
InChIKey: JGXZVDAPLSTBGZ-IRPSRAIASA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat recombinant DNA polymerase beta in presence of bovine serum albumin
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 548.68, ALogP 7.97, HBA 7, HBD 5, PSA 127.45, QED 0.11
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)c([C@@H]2C[C@@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
InChIKey: NWJOIWGNEIDTTG-NSJVFKKDSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat recombinant DNA polymerase beta in presence of bovine serum albumin
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 582.69, ALogP 8.03, HBA 7, HBD 5, PSA 127.45, QED 0.08
Compound (SMILES): COc1cc2c(ccc3c(CCNCC(C)C)cc(O)c(OC)c32)cc1O
InChIKey: WYEBUHQQFLDPCS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric method
Measurement: IC50 = 61990 nM (pChEMBL 4.210000038146973)
Descriptors: MW 369.46, ALogP 4.21, HBA 5, HBD 3, PSA 70.95, QED 0.43
Compound (SMILES): COc1cc2c(ccc3c(CCNC(C)C)cc(O)c(OC)c32)cc1O
InChIKey: WAPZYOFYEJKQHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric method
Measurement: IC50 = 72020 nM (pChEMBL 4.139999866485596)
Descriptors: MW 355.43, ALogP 3.96, HBA 5, HBD 3, PSA 70.95, QED 0.58
Compound (SMILES): COc1cc2c(ccc3c4c(c(O)c(OC)c32)CN(C)CC4)cc1O
InChIKey: QOWFEPGZJDCIKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 339.39, ALogP 3.41, HBA 5, HBD 2, PSA 62.16, QED 0.7
Compound (SMILES): CCN1CCc2c(c(O)c(OC)c3c2ccc2cc(O)c(OC)cc23)C1
InChIKey: ORSKJVFENCQMOI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric method
Measurement: IC50 = 14450 nM (pChEMBL 4.840000152587891)
Descriptors: MW 353.42, ALogP 3.8, HBA 5, HBD 2, PSA 62.16, QED 0.7
Compound (SMILES): CCCN1CCc2c(c(O)c(OC)c3c2ccc2cc(O)c(OC)cc23)C1
InChIKey: IFMOVFFRZLWNFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric method
Measurement: IC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 367.45, ALogP 4.19, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CCCCN1CCc2c(c(O)c(OC)c3c2ccc2cc(O)c(OC)cc23)C1
InChIKey: XLVUNDMFFLQJMP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric method
Measurement: IC50 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 381.47, ALogP 4.58, HBA 5, HBD 2, PSA 62.16, QED 0.63
Compound (SMILES): COc1cc2c(ccc3c4c(c(O)c(OC)c32)CN(CC(C)C)CC4)cc1O
InChIKey: WKTMDLQZTZEUIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric method
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 381.47, ALogP 4.44, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): C=CCN1CCc2c(c(O)c(OC)c3c2ccc2cc(O)c(OC)cc23)C1
InChIKey: GFTFQCRSRIGURP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric method
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.43, ALogP 3.97, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): COc1cc2c(ccc3c4c(c(O)c(OC)c32)CN(Cc2ccccc2)CC4)cc1O
InChIKey: ITXWZNATGXDCEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric method
Measurement: IC50 = 10670 nM (pChEMBL 4.96999979019165)
Descriptors: MW 415.49, ALogP 4.98, HBA 5, HBD 2, PSA 62.16, QED 0.46
Compound (SMILES): COc1cc2c(ccc3c4c(c(O)c(OC)c32)CN(C(C)C)CC4)cc1O
InChIKey: AWJWBWOWUNPLTO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 367.45, ALogP 4.19, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CCC[N+]1(C)CCc2c(c(O)c(OC)c3c2ccc2cc(O)c(OC)cc23)C1.[I-]
InChIKey: ATOFDXKLKQOFOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric method
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.48, ALogP 4.33, HBA 4, HBD 2, PSA 58.92, QED 0.52
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@@H]3[C@@H](O)[C@@]4(C)C5=CC[C@@H](c6ccoc6)[C@]5(C)CC[C@@H]4[C@]1(C)[C@@H]32
InChIKey: WGBLBVXSYGYVPN-DBWCOQHTSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant HSP90-alpha (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 512.64, ALogP 4.79, HBA 7, HBD 1, PSA 95.2, QED 0.46
Compound (SMILES): COc1ccc([C@@]2(O)c3c(ccc(CC=C(C)C)c3O)NC(=O)[C@@H]2OC)cc1
InChIKey: ZRZQXSGEIJXJEO-RBBKRZOGSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 383.44, ALogP 3.11, HBA 5, HBD 3, PSA 88.02, QED 0.69
Compound (SMILES): COC(=O)[C@H](C)[C@H]1CC[C@@](C)(CCC2=C(C)CCCC2(C)C)OO1
InChIKey: MRBQQESZUMBYBU-WRWLIDTKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in HEK293 cells assessed as reduction in AITC-induced calcium mobilization preincubated for 5 mins followed by AITC addition by FLIPR assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.49, ALogP 4.97, HBA 4, HBD 0, PSA 44.76, QED 0.4
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2c(OC3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey: GNEFZZUSUHJHGA-PLHTTXJUSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase assessed as decrease in uric acid production by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 612.49, ALogP -2.72, HBA 17, HBD 11, PSA 289.66, QED 0.13
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2c(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(OC3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey: UJJFYRYLJVOSFO-PLHTTXJUSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase assessed as decrease in uric acid production by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 612.49, ALogP -2.72, HBA 17, HBD 11, PSA 289.66, QED 0.13
Compound (SMILES): COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC
InChIKey: RETJLKUBHXTIGH-FZFRBNDOSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase assessed as decrease in uric acid production by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.43, ALogP 0.36, HBA 11, HBD 5, PSA 168.28, QED 0.33
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)ccc1O
InChIKey: LGOQXEQWOCSLEC-CYZBKYQRSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase assessed as decrease in uric acid production by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 608.55, ALogP -1.09, HBA 15, HBD 8, PSA 238.2, QED 0.16
Compound (SMILES): C=C1CCCC(C)(C)C1CC[C@]1(C)CC[C@H]([C@@H](C)C(=O)OC)OO1
InChIKey: MYBJZJMUOIRKIX-CYXPSIDGSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in HEK293 cells assessed as reduction in AITC-induced calcium mobilization preincubated for 5 mins followed by AITC addition by FLIPR assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 338.49, ALogP 4.83, HBA 4, HBD 0, PSA 44.76, QED 0.41
Compound (SMILES): C=C1CCCC(C)(C)C1CC[C@]1(C)CC[C@@H]([C@@H](C)C(=O)OC)OO1
InChIKey: MYBJZJMUOIRKIX-MQWDNKACSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in HEK293 cells assessed as reduction in AITC-induced calcium mobilization preincubated for 5 mins followed by AITC addition by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.49, ALogP 4.83, HBA 4, HBD 0, PSA 44.76, QED 0.41
Compound (SMILES): CC1=C(CC/C(C)=C/CC[C@@]2(C)CC[C@@H]([C@H](C)C(=O)O)OO2)C(C)(C)CCC1
InChIKey: ZJKZMXQQSDVDLA-NCFLSLSRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in HEK293 cells assessed as reduction in AITC-induced calcium mobilization preincubated for 5 mins followed by AITC addition by FLIPR assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 392.58, ALogP 6.61, HBA 3, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): Cc1cc(O)cc2c1[C@H]1O[C@](C)(Cc3cc4c(c(O)c31)C(=O)c1c(O)cc(O)cc1C4(C)C)O2
InChIKey: MDUGEFRGUDVHQH-XNMGPUDCSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H2]F3-methyl AA from LXRalpha by scintillation proximity assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.48, ALogP 4.46, HBA 7, HBD 4, PSA 116.45, QED 0.39
Compound (SMILES): COc1cc(C)c2c(c1)O[C@@]1(C)Cc3cc4c(c(O)c3[C@@H]2O1)C(=O)c1c(O)c(Cl)c(O)c(Cl)c1C4(C)C
InChIKey: ZGJMIZXNGYVIRM-IXCJQBJRSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H2]F3-methyl AA from LXRalpha by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 543.4, ALogP 6.07, HBA 7, HBD 3, PSA 105.45, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C2C=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2[C@]2(CO)O[C@H]12
InChIKey: MZQXNUBTVLKMLP-VXPVLMLZSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant Hsp90 alpha (unknown origin) by surface plasmon resonance
Measurement: Kd = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 524.48, ALogP -1.91, HBA 13, HBD 7, PSA 208.13, QED 0.09
Compound (SMILES): CC1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2c(O)cc(O)c3c2C(C4)C(C)(C)O3)O1
InChIKey: OCZFLOUWXXGBPC-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of NFkappa p50 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.44, ALogP 4.57, HBA 7, HBD 3, PSA 109.36, QED 0.48
Compound (SMILES): CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
InChIKey: USZYSDMBJDPRIF-SVEJIMAYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 811.88, ALogP 3.16, HBA 16, HBD 4, PSA 217.05, QED 0.23
Compound (SMILES): COc1cc(O)cc2c1C(=O)CC(c1ccc(O)cc1)O2
InChIKey: CWZLMWSCLBFCBY-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 286.28, ALogP 2.81, HBA 5, HBD 2, PSA 75.99, QED 0.89
Compound (SMILES): OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O/C=C/c4ccc(O)cc4)[C@@H]4O[C@@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AWKRVVGAVDYMNU-XKVKTCGNSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 = 79880 nM (pChEMBL 4.099999904632568)
Descriptors: MW 480.47, ALogP -1.19, HBA 11, HBD 6, PSA 170.83, QED 0.2
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: LLENXGNWVNSBQG-VFTFQOQOSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 protease by ELISA
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 636.47, ALogP -0.28, HBA 18, HBD 11, PSA 310.66, QED 0.09
Compound (SMILES): COc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1OC
InChIKey: LVBRSTWDERQTLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine seminal vesicle microsomal COX1-mediated prostaglandin production
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.68
Compound (SMILES): Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C
InChIKey: MALFODICFSIXPO-KFKQDBFTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 19460 nM (pChEMBL 4.710000038146973)
Descriptors: MW 409.61, ALogP 4.59, HBA 3, HBD 3, PSA 52.49, QED 0.63
Compound (SMILES): OC[C@H]1NCC[C@H](O)[C@@H]1O
InChIKey: YZNNBIPIQWYLDM-NGJCXOISSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): OC[C@H]1NCC[C@H](O)[C@H]1O
InChIKey: YZNNBIPIQWYLDM-SRQIZXRXSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): C=CCc1cc(OC)c(O[C@H](C)[C@@H](O)c2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: IQBXVNSNERBTIG-SPLOXXLWSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at full length recombinant human TRPM8 expressed in HEK293 cells assessed as increase in intracellular Ca2+ level pre-incubated for 5 mins by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.46, ALogP 3.95, HBA 6, HBD 1, PSA 66.38, QED 0.62
Compound (SMILES): CC(C)=CCC[C@H](C)C1=C(O)C=C(C)C(=O)C1=O
InChIKey: FVXKLVZJMMKIKS-JTQLQIEISA-N
Target: Macrophage scavenger receptor types I and II (SINGLE PROTEIN), Homo sapiens
UniProt: P21757
Assay: Inhibition of full-length MSR1 transfected in HEK293 cells by fluorimetry
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 248.32, ALogP 3.28, HBA 3, HBD 1, PSA 54.37, QED 0.47
Compound (SMILES): CC(C)=CCC[C@H](C)c1c(O)c(O)c(C)c2nc3ccccc3nc12
InChIKey: DLURXLKBFFIUFB-ZDUSSCGKSA-N
Target: Macrophage scavenger receptor types I and II (SINGLE PROTEIN), Homo sapiens
UniProt: P21757
Assay: Inhibition of full-length MSR1 transfected in HEK293 cells by fluorimetry
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 336.44, ALogP 5.35, HBA 4, HBD 2, PSA 66.24, QED 0.38
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey: MYXNWGACZJSMBT-VJXVFPJBSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA using Abe-DNP as substrate by FRET assay
Measurement: IC50 = 67020 nM (pChEMBL 4.170000076293945)
Descriptors: MW 432.38, ALogP 0.09, HBA 10, HBD 7, PSA 181.05, QED 0.3
Compound (SMILES): O=C1CC(C(=O)O)c2ccccc2N1
InChIKey: UFTLCDHPTBFVHE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 191.19, ALogP 1.2, HBA 2, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O
InChIKey: TYALNCRUIKOKGP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 428.48, ALogP 4.28, HBA 7, HBD 4, PSA 120.36, QED 0.34
Compound (SMILES): COc1cc2oc3cc(OC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChIKey: FCIKYGUVHWZSJV-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blockade of NFkappa p65 binding to biotinylated-consesus sequence by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.52, ALogP 5.7, HBA 6, HBD 1, PSA 78.13, QED 0.38
Compound (SMILES): CCCCCCCCCCCC(=O)OCC(O)CO
InChIKey: ARIWANIATODDMH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 274.4, ALogP 2.8, HBA 4, HBD 2, PSA 66.76, QED 0.4
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: RTATXGUCZHCSNG-QHWHWDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase
Measurement: Ki = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 594.52, ALogP -1.39, HBA 15, HBD 9, PSA 249.2, QED 0.16
Compound (SMILES): COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)CCC(C)(C)O4
InChIKey: KJCDBAVVDILRMP-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant C-terminal 6xHis-tagged MTH1 (3 to 156 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate measured after 30 mins by malachite green dye based inorganic phosphatase coupled absorbance assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 410.47, ALogP 4.98, HBA 6, HBD 2, PSA 89.13, QED 0.47
Compound (SMILES): COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1
InChIKey: MGJLSBDCWOSMHL-MIUGBVLSSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 430.41, ALogP 0.65, HBA 9, HBD 4, PSA 138.82, QED 0.46
Compound (SMILES): COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: LNOHXHDWGCMVCO-NTKSAMNMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 460.39, ALogP 0.45, HBA 10, HBD 5, PSA 176.12, QED 0.36
Compound (SMILES): COc1c(OC(C)=O)cc2oc3cc(OC(C)=O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIKey: WBVGQHDFFNOEEI-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blockade of NFkappa p65 binding to biotinylated-consesus sequence by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.54, ALogP 5.53, HBA 8, HBD 1, PSA 112.27, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC(CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: RVUUQPKXGDTQPG-PINKXYAGSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Displacement of immobilized sulfatide from P-selectin transfected in african green monkey COS cells by IgG-based competitive ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 795.13, ALogP 8.12, HBA 11, HBD 4, PSA 186.12, QED 0.03
Compound (SMILES): CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
InChIKey: ATBOMIWRCZXYSZ-XZBBILGWSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Displacement of immobilized sulfatide from P-selectin transfected in african green monkey COS cells by IgG-based competitive ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 747, ALogP 10.22, HBA 9, HBD 3, PSA 148.82, QED 0.02
Compound (SMILES): CCC(C)/C=C/C(=O)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]1C[C@@H](O)[C@H](C(=O)O)O1
InChIKey: UWFRQOWLUPERFN-WUSQRGMKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [125I]-TGFalpha from human EGFR in human A431 cell membrane by SPA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.51, ALogP 3.67, HBA 5, HBD 2, PSA 100.9, QED 0.28
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1
InChIKey: RROKRDUARFDCDH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.55, ALogP 6.04, HBA 10, HBD 3, PSA 148.8, QED 0.21
Compound (SMILES): CC(C)=CCc1cc(C2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)cc(CC=C(C)C)c1O
InChIKey: DEOQQHCFRLUMMX-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of PLA2 in fMLP and A23187 ionophore-stimulated human HL60 cells assessed as effect on [3H]arachidonic acid release
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.61, ALogP 7.04, HBA 5, HBD 3, PSA 86.99, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)-c1c3c(cc4c1[C@H](C2)N(C)CC4)OCO3
InChIKey: YJWBWQWUHVXPNC-AWEZNQCLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using ATCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1ccc2c(c1OC)-c1c3c(cc4c1[C@H](C2)N(C)CC4)OCO3
InChIKey: GDVPELGSXTWKDA-ZDUSSCGKSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Inhibition of sclerostin in human embryonic cells assessed as restoration of Wnt signaling by luciferase reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)OCc1c-2oc2c(CC=C(C)C)c(O)ccc12
InChIKey: VNTSSLCFFUCTNP-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of PLA2 in fMLP and A23187 ionophore-stimulated human HL60 cells assessed as effect on [3H]arachidonic acid release
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 390.48, ALogP 6.42, HBA 4, HBD 2, PSA 62.83, QED 0.5
Compound (SMILES): CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C
InChIKey: IVHWWYNBMIROCV-LMTLKJQUSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 486.61, ALogP 4.58, HBA 7, HBD 1, PSA 98.5, QED 0.48
Compound (SMILES): NC1=N[C@]23CCCN2C(=O)c2cc(Br)c(Br)n2[C@@H]3N1
InChIKey: MKCFBJDWCJAOTN-GXSJLCMTSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenergic alpha2B receptor expressed in HEK293 cells coexpressing Gqi5 protein by FLIPR assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 389.05, ALogP 1.38, HBA 5, HBD 2, PSA 75.65, QED 0.7
Compound (SMILES): COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=C[C@](C)(CO)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC
InChIKey: PXIKKOJKOBCLTQ-XYPQWYOHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 542.58, ALogP 2.43, HBA 10, HBD 3, PSA 144.89, QED 0.52
Compound (SMILES): COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=C[C@@](C)(CO)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC
InChIKey: PXIKKOJKOBCLTQ-XPLNXOJDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 0.423 nM (pChEMBL 9.369999885559082)
Descriptors: MW 542.58, ALogP 2.43, HBA 10, HBD 3, PSA 144.89, QED 0.52
Compound (SMILES): C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1.[Br-].[Br-]
InChIKey: WKDURMTZOWGWTD-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 406.61, ALogP 5.33, HBA 1, HBD 0, PSA 17.07, QED 0.34
Compound (SMILES): CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)C(=O)C[C@@H]13
InChIKey: KBDSLGBFQAGHBE-MSGMIQHVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor by vacuum filtration
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 470.52, ALogP 3.14, HBA 8, HBD 0, PSA 104.57, QED 0.46
Compound (SMILES): C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1
InChIKey: VADSVXSGIFBZLI-IBEHDNSVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.35, ALogP -0.4, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)CC[C@@H]12
InChIKey: KTEXNACQROZXEV-ZRPLFPEYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 248.32, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.29
Compound (SMILES): COc1c(-c2coc3cc4c(cc3c2=O)CC(O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2
InChIKey: KJTDZAHLWHEULN-UHFFFAOYSA-N
Target: 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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 434.49, ALogP 4.73, HBA 6, HBD 1, PSA 78.13, QED 0.63
Compound (SMILES): CC(C)(O)[C@@H]1CC=C(CO)CC1
InChIKey: XYKGEKWHBMLSGS-SECBINFHSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2A1 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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 170.25, ALogP 1.48, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12
InChIKey: VYAKIUWQLHRZGK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): C=CC(C)(C)c1cc(C2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c(O)cc1O
InChIKey: PCNCQAWYRGWMFH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16 cells assessed as reduction in melanin production measured after 24 hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.49, ALogP 5.19, HBA 6, HBD 4, PSA 107.22, QED 0.49
Compound (SMILES): COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1
InChIKey: TZEQDSMFACWASC-MDZDMXLPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus (A/California/08/2009(H1N1)) neuraminidase H274Y mutant expressed in human 293T cells after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 298.34, ALogP 3.62, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): COc1cc(OC)c(CC=C(C)C)c(-c2cc3ccc(O)cc3o2)c1CC=C(C)C
InChIKey: CHDJBHWCUVZCGP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using thiocholine as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 13880 nM (pChEMBL 4.860000133514404)
Descriptors: MW 406.52, ALogP 6.84, HBA 4, HBD 1, PSA 51.83, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c(CC=C(C)C)c1-c1cc2ccc(O)cc2o1
InChIKey: SYIDABHGIYOYPG-KEBDBYFISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using thiocholine as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.59, ALogP 7.96, HBA 4, HBD 3, PSA 73.83, QED 0.31
Compound (SMILES): COc1cc(C[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O
InChIKey: MHXCIKYXNYCMHY-AUSJPIAWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins by fluorometric assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 360.41, ALogP 2.65, HBA 6, HBD 3, PSA 88.38, QED 0.73
Compound (SMILES): Cc1ccc2oc(=O)ccc2c1
InChIKey: FXFYOPQLGGEACP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 160.17, ALogP 2.1, HBA 2, HBD 0, PSA 30.21, QED 0.55
Compound (SMILES): C[C@H]1C[C@H]2O[C@@H]2CC/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: WUSYBKJSCTYKMV-UUEMPHROSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 366.8, ALogP 2.92, HBA 6, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): O=C(OCc1ccccc1)c1ccccc1O
InChIKey: ZCTQGTTXIYCGGC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.25, ALogP 2.75, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): O=C(OCc1ccccc1)c1ccc(O)cc1
InChIKey: MOZDKDIOPSPTBH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 228.25, ALogP 2.75, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): COC(=O)[C@@]12C[C@@H]3C[C@H]([C@H](C)O)[C@@H]1N(CCc1c2[nH]c2ccc(OC)cc12)C3
InChIKey: OYMQKBZMKFJPMH-DPOSBGKNSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx HEK cells assessed as increase in intracellular Ca2+ accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 384.48, ALogP 2.23, HBA 5, HBD 2, PSA 74.79, QED 0.79
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FKIYLTVJPDLUDL-SLNHTJRHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 578.52, ALogP -1.1, HBA 14, HBD 8, PSA 228.97, QED 0.17
Compound (SMILES): O=C1C(C2=C3c4ccccc4NC3/C(=C\c3ccc(O)cc3)C2=O)=C2C(=Nc3ccccc32)/C1=C\c1ccc(O)cc1
InChIKey: FPGLJBDFRLADTG-RPCRKUJJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/CycE using HHASPRK as substrate by ESI-MS analysis
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 546.58, ALogP 6.52, HBA 6, HBD 3, PSA 98.99, QED 0.25
Compound (SMILES): Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(O)[C@@H](O)CC[C@@H]12
InChIKey: OKPUBHQTELTBJD-UHDSXZAQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta by fluorescence polarization assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 274.36, ALogP 2.33, HBA 3, HBD 3, PSA 60.69, QED 0.68
Compound (SMILES): Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12
InChIKey: YPBXGIBBOZOVPM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 assessed as 33Pi incorporation after 60 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.23, ALogP 2.08, HBA 6, HBD 4, PSA 111.13, QED 0.37
Compound (SMILES): Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12
InChIKey: AQZHBCDRWFMXIN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 assessed as 33Pi incorporation after 60 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.23, ALogP 2.37, HBA 5, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): O=C(O)c1ccc(CO)o1
InChIKey: PCSKKIUURRTAEM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 142.11, ALogP 0.47, HBA 3, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): C/C=C(\C)C(=O)N[C@H]1CC[C@]2(O)CC3=CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C
InChIKey: NYZKFMALHZMJAX-LYKGIQKJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 484.77, ALogP 6.11, HBA 3, HBD 2, PSA 52.57, QED 0.37
Compound (SMILES): CC(C)C(=O)N[C@H]1CC[C@]2(O)CC3=CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C
InChIKey: UVQXQFGAJCSURO-ZUHWRNQPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 472.76, ALogP 5.8, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): CCCC[C@@H](C)C1=C(O)C(=O)[C@@H]2C[C@H](C)C[C@H](C(=O)O)[C@H]2[C@]1(C)C(=O)CCO
InChIKey: DHAUNSINPICAFU-DSGRLQPCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.51, ALogP 3.53, HBA 5, HBD 3, PSA 111.9, QED 0.58
Compound (SMILES): CCCCCC[C@@H](C)C1=C(O)C(=O)[C@@H]2[C@H](O)[C@H](C)C[C@H](O)[C@H]2[C@]1(C)C(=O)/C=C\O
InChIKey: QURROFPXYUFYAZ-GFHGMWMXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.54, ALogP 3.63, HBA 6, HBD 4, PSA 115.06, QED 0.28
Compound (SMILES): CC(=O)OC[C@@]12CC[C@@]3(C)[C@H]4C(=CC[C@]3(C)[C@H]1[C@H](O)C[C@H]2C(C)C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]4O
InChIKey: NKSVARYCVTXDAJ-DMDMSIRMSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of recombinant CYP4F2 (unknown origin) incubated for 5 to 15 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 514.75, ALogP 5.72, HBA 5, HBD 2, PSA 83.83, QED 0.37
Compound (SMILES): COc1cc(/C=C2\Oc3cc(O)ccc3C2=O)ccc1O
InChIKey: HPSPCMSCDNHZJM-CHHVJCJISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21
InChIKey: MJBPUQUGJNAPAZ-AWEZNQCLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using androstenedione as substrate assessed as estrone formation at 10 uM after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 272.26, ALogP 2.51, HBA 5, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): O=C1NCCc2c1[nH]c1ccccc21
InChIKey: FZHZQHNKCPJTNQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 186.21, ALogP 1.45, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): CC(C)=CCc1c2c(c(O)c3c(=O)c4c(oc13)-c1cc(O)c(O)cc1OC4C=C(C)C)C=CC(C)(C)O2
InChIKey: ZZPIXEJZTXAVCX-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 12991 nM (pChEMBL 4.889999866485596)
Descriptors: MW 502.56, ALogP 6.67, HBA 7, HBD 3, PSA 109.36, QED 0.27
Compound (SMILES): CC(C)=CCc1c([C@@H]2CCc3ccc(O)cc3O2)cc2c(c1O)OC(C)(C)C=C2
InChIKey: QSCBHDIGHKHWKC-NRFANRHFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.5, ALogP 5.86, HBA 4, HBD 2, PSA 58.92, QED 0.64
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2NC(=O)[C@@]32[C@H](O)[C@@]34NC(=O)[C@]5(CCCN5C3=O)C[C@H]4C2(C)C)O1
InChIKey: CFJMAERFDLWMJL-LQKPOZSPSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Activation of Escherichia coli BLR (DE3) ClpP using Abz-DFAPKMALVPYNO2 as substrate assessed as degradation of substrate peptide preincubated for 15 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: EC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.53, ALogP 1.71, HBA 5, HBD 3, PSA 107.97, QED 0.54
Compound (SMILES): O=C([O-])c1ccccc1O.[Na+]
InChIKey: ABBQHOQBGMUPJH-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 160.1
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)CCC3=O)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC
InChIKey: KFXVNXQXPRPLQA-CPIHIRBUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat brain membrane
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 668.78, ALogP 1.79, HBA 11, HBD 2, PSA 144.3, QED 0.29
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FSBUXLDOLNLABB-ISAKITKMSA-N
Target: 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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 786.73, ALogP -3.19, HBA 20, HBD 12, PSA 324.44, QED 0.05
Compound (SMILES): CNC[C@H](O)c1ccc(O)cc1
InChIKey: YRCWQPVGYLYSOX-VIFPVBQESA-N
Target: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 167.21, ALogP 0.65, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): CNc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1=O
InChIKey: RAEOYMOPVHBBKE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.36, ALogP 3.05, HBA 3, HBD 2, PSA 65.2, QED 0.71
Compound (SMILES): COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1O
InChIKey: CQLRUIIRRZYHHS-UVHBULKNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor by vacuum filtration
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 478.41, ALogP -0.24, HBA 12, HBD 7, PSA 199.51, QED 0.25
Compound (SMILES): C[C@H](N)C(=O)CCCC[C@@H](C)C(=O)O
InChIKey: YBWPFLPQZXWNNM-SFYZADRCSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase assessed as LTB4 production after 30 mins by ELISA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 201.27, ALogP 1.18, HBA 3, HBD 2, PSA 80.39, QED 0.61
Compound (SMILES): C[C@H]1[C@H](C)Oc2c3c(c4c(-c5ccccc5)cc(=O)oc4c2[C@H]1O)OC(C)(C)C=C3
InChIKey: BXENDTPSKAICGV-RXSFTSLZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse transcriptase p66/p51
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 404.46, ALogP 5.09, HBA 5, HBD 1, PSA 68.9, QED 0.57
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2
InChIKey: FXFBVZOJVHCEDO-IBISWUOJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of partially purified human placental beta-glucocerebrosidase after 15 to 60 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 175.18, ALogP -2.48, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(-c2cc(C/C(=N/O)C(=O)NCCc3ccc(O)c(Br)c3)cc(Br)c2O)c1)=N\O
InChIKey: XEGSWNKCRGYRFG-HEPSPIFKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 942.25, ALogP 6.69, HBA 10, HBD 8, PSA 204.3, QED 0.04
Compound (SMILES): O=C1N/C=C/c2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2O)C/C1=N\O
InChIKey: YCBNAUHIFJRIQW-XDDRAWHZSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21817
Assay: Displacement of [3H]ryanodine from RyR1 calcium channel in sarcoplasmic reticulum assessed as calcium mobilization
Measurement: EC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 1017.11
Compound (SMILES): O=C1NCCc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)CCNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N\O
InChIKey: WSOCBHDTRCSWRH-PJUICVFASA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1098.03
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: HWYBGIDROCYPOE-WEAQAMGWSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of SENP1 (unknown origin)
Measurement: IC50 = 15370 nM (pChEMBL 4.809999942779541)
Descriptors: MW 764.95, ALogP 3.61, HBA 11, HBD 7, PSA 212.67, QED 0.15
Compound (SMILES): C=CC(C)(C)C1(CC=C(C)C)C(=O)Nc2ccccc2C1=O
InChIKey: LAXFAGHIJVQGNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 4.38, HBA 2, HBD 1, PSA 46.17, QED 0.66