lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H](CC(=O)O)NC(=O)c1cc(C(=O)N[C@@H](CC(=O)O)C(=O)OC)cc(-c2ccc(-c3c4nc(c(-c5ccc(-c6cc(C(=O)N[C@@H](CC(=O)O)C(=O)OC)cc(C(=O)N[C@@H](CC(=O)O)C(=O)OC)c6)cc5)c5ccc([nH]5)c(-c5ccc(-c6cc(C(=O)N[C@@H](CC(=O)O)C(=O)OC)cc(C(=O)N[C@@H](CC(=O)O)C(=O)OC)c6)cc5)c5nc(c(-c6ccc(-c7cc(C(=O)N[C@@H](CC(=O)O)C(=O)OC)cc(C(=O)N[C@@H](CC(=O)O)C(=O)OC)c7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)c1
InChIKey: YHSLHMYIXSFZSK-XPNGSZOJSA-N
Target: Cytochrome c (SINGLE PROTEIN), Homo sapiens
UniProt: P99999
Assay: Binding affinity to Cytochrome C
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 2304.14
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCCCCC1
InChIKey: WWDYNLRLCYEISG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 314.39, ALogP 2.47, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): O=C1c2ccccc2-c2nc3ncnn3c(-c3ccccc3Cl)c21
InChIKey: GCGRRRBJGRVNSC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Danio rerio
UniProt: Q9DDE3
Assay: Inhibition of AChE in zebrafish embryo
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.75, ALogP 3.66, HBA 5, HBD 0, PSA 60.15, QED 0.47
Compound (SMILES): CCCCCCCC(=O)NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: NZIDKBFZBCJNNI-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 386.54, ALogP 3.44, HBA 4, HBD 2, PSA 70.13, QED 0.61
Compound (SMILES): C[C@H]1COC(=O)[C@@H](N)CC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1
InChIKey: VFEYLGADIZPNOZ-RTLQKPCFSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q15465
Assay: Binding affinity to N-terminal Shh by surface plasmon resonance assay
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.53, ALogP 1.13, HBA 6, HBD 3, PSA 121.96, QED 0.46
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
InChIKey: RGJOEKWQDUBAIZ-IBOSZNHHSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of choline acetyltransferase isolated from squid head ganglia
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 767.54, ALogP -1.67, HBA 18, HBD 10, PSA 346.56, QED 0.06
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIKey: UOUSVOLPRYKHCC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.35, ALogP 3.62, HBA 4, HBD 0, PSA 56.51, QED 0.46
Compound (SMILES): CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C
InChIKey: XLMALTXPSGQGBX-GCJKJVERSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 4953.7 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.48, ALogP 4.28, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF
InChIKey: MIFGOLAMNLSLGH-QOKNQOGYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-DEVD-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorometric assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.49, ALogP 1.03, HBA 7, HBD 3, PSA 139.9, QED 0.39
Compound (SMILES): CCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RIOYIVFVKHSLHF-CIVUBGFFSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv His-tagged FAAL28 expressed in Escherichia coli
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 528.63, ALogP 1.33, HBA 12, HBD 4, PSA 191.78, QED 0.24
Compound (SMILES): O=C(O)c1cccc(/C=N/OCCCNCc2cc(=O)[nH]c(=O)[nH]2)c1
InChIKey: DNNMFLCWPRQYIC-GIJQJNRQSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P13051
Assay: Inhibition of human uracil DNA glycosylase using fluorescent DNA substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 346.34, ALogP 0.29, HBA 6, HBD 4, PSA 136.64, QED 0.29
Compound (SMILES): O=C(O)c1cccc(/C=N/OCCO/N=C/c2cc(=O)[nH]c(=O)[nH]2)c1
InChIKey: TUYDQQMKXSQIQG-GONBZBRSSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P13051
Assay: Inhibition of human uracil DNA glycosylase using fluorescent DNA substrate
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.3, ALogP 0.16, HBA 7, HBD 3, PSA 146.2, QED 0.35
Compound (SMILES): O=C(O)c1cccc(CNCCCO/N=C/c2cc(=O)[nH]c(=O)[nH]2)c1
InChIKey: CZTGLADCGFOCLD-VCHYOVAHSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P13051
Assay: Inhibition of human uracil DNA glycosylase using fluorescent DNA substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 346.34, ALogP 0.29, HBA 6, HBD 4, PSA 136.64, QED 0.29
Compound (SMILES): O=C(O)c1cccc(CNCCCCNCc2cc(=O)[nH]c(=O)[nH]2)c1
InChIKey: PLKKHOGCWCJFJX-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P13051
Assay: Inhibition of human uracil DNA glycosylase using fluorescent DNA substrate
Measurement: IC50 = 315000 nM (pChEMBL 3.5)
Descriptors: MW 346.39, ALogP 0.42, HBA 5, HBD 5, PSA 127.08, QED 0.4
Compound (SMILES): Cl.NCCCO/N=C/c1cc(=O)[nH]c(=O)[nH]1
InChIKey: HDQYZXWKMIDVKZ-OAZHBLANSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P13051
Assay: Inhibition of human uracil DNA glycosylase using fluorescent DNA substrate
Measurement: Ki = 750000 nM (pChEMBL 3.119999885559082)
Descriptors: MW 212.21, ALogP -1.24, HBA 5, HBD 3, PSA 113.33, QED 0.32
Compound (SMILES): Cl.Cl.NOCCCNCc1cc(=O)[nH]c(=O)[nH]1
InChIKey: XJTXWTJZTNWNDM-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P13051
Assay: Inhibition of human uracil DNA glycosylase using fluorescent DNA substrate
Measurement: Ki = 700000 nM (pChEMBL 3.1500000953674316)
Descriptors: MW 214.22, ALogP -1.57, HBA 5, HBD 4, PSA 113, QED 0.34
Compound (SMILES): COc1ccc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1OC
InChIKey: JRZNGLZDQHVIOO-UHFFFAOYSA-N
Target: Outer-membrane lipoprotein carrier protein (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P61316
Assay: Binding affinity to Escherichia coli K-12 lolA expressed in Escherichia coli BL21(AI) by NMR spectrometry
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 405.95, ALogP 4.01, HBA 6, HBD 1, PSA 46.09, QED 0.75
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21
InChIKey: RZRDQZQPTISYKY-JWXFUTCRSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A Q646A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 6944 nM (pChEMBL 5.159999847412109)
Descriptors: MW 200.19, ALogP -1.81, HBA 6, HBD 4, PSA 98.74, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CCc3ccccc3)cn21
InChIKey: MLRMIFDEZCZOAE-KBXIAJHMSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A Q646A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 304.35, ALogP -0.03, HBA 6, HBD 4, PSA 98.74, QED 0.64
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CNc3ccccc3)cn21
InChIKey: ADKWVGPRAQKVKB-MQYQWHSLSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A Q646A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 305.33, ALogP -0.2, HBA 7, HBD 5, PSA 110.77, QED 0.53
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(COc3ccccc3)cn21
InChIKey: QPCZHWRIMMSVNT-MQYQWHSLSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A Q646A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 306.32, ALogP -0.24, HBA 7, HBD 4, PSA 107.97, QED 0.62
Compound (SMILES): NCC/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: ZLIQDFHJGBHZAQ-JWXFUTCRSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A Q646A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 6349 nM (pChEMBL 5.199999809265137)
Descriptors: MW 219.24, ALogP -3.61, HBA 6, HBD 6, PSA 131.33, QED 0.29
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCc1nnn[nH]1
InChIKey: DEOJDUHRJBKATO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.23, ALogP 0.04, HBA 5, HBD 1, PSA 91.84, QED 0.77
Compound (SMILES): Cl.NCCCO/N=C/c1cccc(C(=O)O)c1
InChIKey: PKDHXPONTZHPEW-FNXZNAJJSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P13051
Assay: Inhibition of human uracil DNA glycosylase using fluorescent DNA substrate
Measurement: Ki = 10000000 nM (pChEMBL 2)
Descriptors: MW 222.24, ALogP 1.08, HBA 4, HBD 2, PSA 84.91, QED 0.43
Compound (SMILES): O=C(O)c1ccc(/C=N/OCCO/N=C/c2cc(=O)[nH]c(=O)[nH]2)cc1
InChIKey: XHDKIDMFBWLHAX-GONBZBRSSA-N
Target: Cyclin-O (SINGLE PROTEIN), Homo sapiens
UniProt: P22674
Assay: Binding affinity to human uracil DNA glycosylase 2
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 346.3, ALogP 0.16, HBA 7, HBD 3, PSA 146.2, QED 0.35
Compound (SMILES): COc1ccccc1NC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIKey: JKNUDHUHXMELIJ-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 380.43, ALogP 5.01, HBA 5, HBD 1, PSA 81.47, QED 0.48
Compound (SMILES): CCC/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: LIWBMOANWHCHAN-NGJRWZKOSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A Q646A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 71240 nM (pChEMBL 4.150000095367432)
Descriptors: MW 218.25, ALogP -2.16, HBA 5, HBD 5, PSA 105.31, QED 0.37
Compound (SMILES): OC[C@H]1CNC(O)[C@@H](O)[C@@H]1O
InChIKey: BHOYFRIRWXBNHP-VRPWFDPXSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A Q646A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 14020 nM (pChEMBL 4.849999904632568)
Descriptors: MW 163.17, ALogP -2.76, HBA 5, HBD 5, PSA 92.95, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1)NO
InChIKey: KGDMFBRXTHKRPA-GRCJMCHGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 357.32, ALogP 1.09, HBA 7, HBD 6, PSA 151.48, QED 0.15
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1C(=O)Cc1ccccc1
InChIKey: YYAOCLJWLGXHIZ-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 284.31, ALogP 1.97, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): C=C[C@@H](O)[C@@H]1O[C@H]1/C=C/[C@@H]1O[C@@H]1[C@@H](C)O
InChIKey: DLVJMFOLJOOWFS-VJIFSZOSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 212.25, ALogP 0.01, HBA 4, HBD 2, PSA 65.52, QED 0.5
Compound (SMILES): OC[C@H]1N/C(=N/O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VBXHGXTYZGYTQG-SQOUGZDYSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Schizosaccharomyces pombe (strain 972 / ATCC 24843) (Fission yeast)
UniProt: Q9C0Y4
Assay: Inhibition of Saccharomyces cerevisiae alpha glucosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP -3.18, HBA 6, HBD 6, PSA 125.54, QED 0.19
Compound (SMILES): CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1
InChIKey: YALNUENQHAQXEA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.5, ALogP 4.55, HBA 5, HBD 3, PSA 90.9, QED 0.37
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4cccc(F)c4)c3n2)CC1
InChIKey: KRCOMOOXOZSNAJ-AFARHQOCSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: Inhibition of Plasmodium falciparum recombinant CDPK1 expressed in Escherichia coli expression system after 1 hr in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 528.64, ALogP 5.01, HBA 8, HBD 3, PSA 113.99, QED 0.32
Compound (SMILES): C=CC(=O)O
InChIKey: NIXOWILDQLNWCW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 72.06, ALogP 0.26, HBA 1, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChIKey: WLLKRNCIQXOQHG-YXQOSMAKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 706.86, ALogP 9.2, HBA 8, HBD 3, PSA 131.12, QED 0.07
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1
InChIKey: ISZNZKHCRKXXAU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.18, ALogP 2.86, HBA 2, HBD 5, PSA 83.79, QED 0.43
Compound (SMILES): C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIKey: SIGSPDASOTUPFS-XUDSTZEESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.44, ALogP 3.66, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: PPAIMZHKIXDJRN-FMDGEEDCSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human O-GlcNAcase
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 248.3, ALogP -1.49, HBA 7, HBD 4, PSA 94.31, QED 0.48
Compound (SMILES): CCCC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: QWOPEBCGKASVQP-QXOHVQIXSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human O-GlcNAcase
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 247.32, ALogP -0.26, HBA 6, HBD 3, PSA 82.28, QED 0.64
Compound (SMILES): CC(=O)Nc1nc(C(=O)O)cs1
InChIKey: ZKINQVZUSLLCJY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 186.19, ALogP 0.8, HBA 4, HBD 2, PSA 79.29, QED 0.72
Compound (SMILES): O=C(O)c1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: BQKXFNQLZLSSEP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.25, ALogP 2.93, HBA 2, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): CC(=O)Nc1sccc1C(=O)O
InChIKey: RCEBHKDQZCVBTC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of Escherichia coli AmpC assessed as nitrocefin hydrolysis by UV-Vis spectrophotometry
Measurement: Ki = 5000000 nM (pChEMBL 2.299999952316284)
Descriptors: MW 185.2, ALogP 1.4, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CN(C)CCNC(=O)c1ccc(COc2ccc3ccccc3c2)cc1
InChIKey: JLHRSZWXUZQJPE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LOX5 in human whole blood assessed as inhibition of conversion of arachidonic acid to leukotriene
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 348.45, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): O=C(N1CCc2cc(O)ccc2C1)C(F)(F)F
InChIKey: QNFSENFVEFYGPS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 245.2, ALogP 1.84, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)O)s1
InChIKey: ABACPIACDWJIOD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 199.23, ALogP 0.87, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): N#Cc1ccsc1NC(=O)c1ccccn1
InChIKey: XNEHUAKGYXQSBF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 229.26, ALogP 2.27, HBA 4, HBD 1, PSA 65.78, QED 0.86
Compound (SMILES): [3H]C(O)[C@H]1N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O
InChIKey: IWKXDMQDITUYRK-ITZIIZASSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Binding affinity to human PNP
Measurement: Kd = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 266.26, ALogP -2.02, HBA 6, HBD 6, PSA 134.26, QED 0.37
Compound (SMILES): O=C(Sc1ccccc1)c1cccc(/C=C/c2cc(Br)c(O)c(Br)c2)c1
InChIKey: UEDLWIRTZPFMMQ-MDZDMXLPSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of wild type TTR amyloidogenesis assessed as inhibition of fibril formation after 72 hrs at pH 4.4 by spectrophotometry relative to untreated control
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 490.22, ALogP 7.02, HBA 3, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): Cc1cc(/C=C/c2cccc(C(=O)Sc3ccccc3)c2)cc(C)c1O
InChIKey: FXFWECMBRQGCCF-VAWYXSNFSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of wild type TTR amyloidogenesis assessed as inhibition of fibril formation after 72 hrs at pH 4.4 by spectrophotometry relative to untreated control
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.48, ALogP 6.11, HBA 3, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): C[C@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C1=O)C(=O)OCc1ccccc1
InChIKey: BHVKXGWLKBNZIN-YYWHXJBOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N after 30 mins by UV-vis spectrophotometric analysis
Measurement: IC50 = 91610 nM (pChEMBL 4.039999961853027)
Descriptors: MW 494.55, ALogP 0.44, HBA 7, HBD 3, PSA 147.9, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C1=O)C(=O)OCc1ccccc1
InChIKey: AHKOKCMJYKTRIE-HWBMXIPRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N after 30 mins by UV-vis spectrophotometric analysis
Measurement: IC50 = 30140 nM (pChEMBL 4.519999980926514)
Descriptors: MW 522.6, ALogP 1.07, HBA 7, HBD 3, PSA 147.9, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C1=O)C(=O)OCc1ccccc1
InChIKey: AASZTKIVNWYIER-HJOGWXRNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N after 30 mins by UV-vis spectrophotometric analysis
Measurement: IC50 = 30170 nM (pChEMBL 4.519999980926514)
Descriptors: MW 536.63, ALogP 1.46, HBA 7, HBD 3, PSA 147.9, QED 0.27
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)NCCC(=O)OCc2ccccc2)C1=O
InChIKey: HZMFVVWJWUHNEI-RTWAWAEBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N after 30 mins by UV-vis spectrophotometric analysis
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 494.55, ALogP 0.44, HBA 7, HBD 3, PSA 147.9, QED 0.3
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)C1=O
InChIKey: OAASGJCKICMUFQ-QKDODKLFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N after 30 mins by UV-vis spectrophotometric analysis
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 570.65, ALogP 1.66, HBA 7, HBD 3, PSA 147.9, QED 0.22
Compound (SMILES): Cc1[nH]c(C(C)(C)C)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl
InChIKey: VICDGQQXZAXNJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 451.44, ALogP 4.87, HBA 3, HBD 2, PSA 51.37, QED 0.62
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(C)(C)C)n1C
InChIKey: XXOSGQBANRFRIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 465.47, ALogP 4.88, HBA 4, HBD 1, PSA 40.51, QED 0.62
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCNC(=O)c2cc(-c3ccccc3)n(C)c2C)CC1
InChIKey: GOUAXPYSARUMIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 451.01, ALogP 4.51, HBA 4, HBD 1, PSA 40.51, QED 0.6
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCNC(=O)c2cc(C(C)(C)C)n(C)c2C)CC1
InChIKey: IHYPNNNWGXNBMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 431.02, ALogP 4.14, HBA 4, HBD 1, PSA 40.51, QED 0.77
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)[C@@H](C)CC
InChIKey: JNHJWVLANSQMLI-HTFBEABMSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1066.4
Compound (SMILES): Nc1nc2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)ccnc2[nH]c1=O
InChIKey: MVSOGTJNNLEYMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.36, ALogP 4.63, HBA 6, HBD 4, PSA 135.02, QED 0.31
Compound (SMILES): Nc1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c2[nH]c1=O
InChIKey: XQJJBAPBHLSCNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 492.36, ALogP 4.63, HBA 6, HBD 4, PSA 135.02, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)c(=O)[nH]c23)cc1F)Nc1cc(C(F)(F)F)ccc1F
InChIKey: CBVGDIASWXSEGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.35, ALogP 4.34, HBA 5, HBD 4, PSA 128.97, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]nnc23)cc1F)Nc1cc(C(F)(F)F)ccc1F
InChIKey: OISATMRLNGVODY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 450.33, ALogP 5.09, HBA 5, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2cccc(Oc3ccnc4[nH]c(=O)cnc34)c2)n(-c2ccccc2)n1
InChIKey: MZEGKDWULPFKHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 480.53, ALogP 4.85, HBA 7, HBD 2, PSA 114.79, QED 0.37
Compound (SMILES): CN1CCN(c2cnc3c(Oc4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)c(F)c4)ccnc3n2)CC1
InChIKey: FYJYZQYGCSFZQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 559.5, ALogP 5.51, HBA 7, HBD 2, PSA 95.51, QED 0.31
Compound (SMILES): CN1CCN(c2cnc3c(Oc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5ccccc5)c(F)c4)ccnc3n2)CC1
InChIKey: NOVHPHRYEJIURW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 595.68, ALogP 5.84, HBA 9, HBD 2, PSA 113.33, QED 0.25
Compound (SMILES): CN(C)c1cnc2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)ccnc2n1
InChIKey: WFBNCBPNWRADOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 504.42, ALogP 5.82, HBA 6, HBD 2, PSA 92.27, QED 0.33
Compound (SMILES): COc1cccc(-c2csc(N/N=C3\CCC(C)C3)n2)c1
InChIKey: FSEKITVXKFNDJP-QGOAFFKASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 301.42, ALogP 4.41, HBA 5, HBD 1, PSA 46.51, QED 0.85
Compound (SMILES): COc1cccc(-c2csc(N/N=C3\CCCC3C)n2)c1
InChIKey: UAXQOXUGCKIGGB-NBVRZTHBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 836.21 nM (pChEMBL 6.079999923706055)
Descriptors: MW 301.42, ALogP 4.41, HBA 5, HBD 1, PSA 46.51, QED 0.85
Compound (SMILES): COc1cccc(-c2csc(NN=C3CCCC3)n2)c1
InChIKey: ZSTWLRCEHZMNHH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 591.8 nM (pChEMBL 6.230000019073486)
Descriptors: MW 287.39, ALogP 4.16, HBA 5, HBD 1, PSA 46.51, QED 0.86
Compound (SMILES): O=C(O)c1cc(Br)cc2c(=O)c(O)c(-c3ccc(OCc4ccc5ccccc5n4)cc3)oc12
InChIKey: JDVPQTWAIAEWGP-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 518.32, ALogP 5.75, HBA 6, HBD 2, PSA 109.86, QED 0.3
Compound (SMILES): CCCCCC(C)(C)c1ccc([C@H]2CCC[C@H](O)C2)c(OC)c1
InChIKey: GZSDLXNECOWUFY-WMZOPIPTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain cortex membranes
Measurement: Ki = 4123 nM (pChEMBL 5.380000114440918)
Descriptors: MW 318.5, ALogP 5.57, HBA 2, HBD 1, PSA 29.46, QED 0.67
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@H]2CCC[C@H](O)C2)cc1
InChIKey: CICRJVLFNFCUOX-ICSRJNTNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain cortex membranes
Measurement: Ki = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 302.5, ALogP 5.95, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cccc(Cl)c1
InChIKey: AWYMLNCXZAWWHC-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 385.8, ALogP 4.06, HBA 5, HBD 2, PSA 88.76, QED 0.38
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(Cl)cc1
InChIKey: TUAUKUIOXXKHHS-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 385.8, ALogP 4.06, HBA 5, HBD 2, PSA 88.76, QED 0.38
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cccc(F)c1Cl
InChIKey: QLQZCLUMIAQICS-PXNMLYILSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 403.79, ALogP 4.2, HBA 5, HBD 2, PSA 88.76, QED 0.37
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1Cl
InChIKey: ZRDTVRVUBKJSLJ-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 403.79, ALogP 4.2, HBA 5, HBD 2, PSA 88.76, QED 0.37
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cc(F)ccc1Cl
InChIKey: GVGXZBYYIKEWGT-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 403.79, ALogP 4.2, HBA 5, HBD 2, PSA 88.76, QED 0.37
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C1=O
InChIKey: AHOYCYYSQHFBHB-AWCRTANDSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N after 30 mins by UV-vis spectrophotometric analysis
Measurement: IC50 = 91360 nM (pChEMBL 4.039999961853027)
Descriptors: MW 642.71, ALogP 1.94, HBA 9, HBD 3, PSA 174.2, QED 0.17
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)NCC(=O)O)C1=O
InChIKey: PMJKBRZXTVTAAY-STQMWFEESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N after 30 mins by UV-vis spectrophotometric analysis
Measurement: IC50 = 38740 nM (pChEMBL 4.409999847412109)
Descriptors: MW 390.4, ALogP -1.61, HBA 6, HBD 4, PSA 158.9, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C1=O)C(=O)O
InChIKey: ZAPYCRBFYVMEME-MPGHIAIKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N after 30 mins by UV-vis spectrophotometric analysis
Measurement: IC50 = 13330 nM (pChEMBL 4.880000114440918)
Descriptors: MW 432.48, ALogP -0.58, HBA 6, HBD 4, PSA 158.9, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C1=O)C(=O)O
InChIKey: JWCWQSOKEXNPTA-ULQDDVLXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N after 30 mins by UV-vis spectrophotometric analysis
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 446.5, ALogP -0.19, HBA 6, HBD 4, PSA 158.9, QED 0.36
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nnc2Cl)cc1
InChIKey: AVQKSZLJZRUKBP-UUAJXVIYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 396.83, ALogP 0.24, HBA 8, HBD 4, PSA 125.16, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H](c2ncc(Cc3ccccc3)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BSYYGZFJQIYYIE-UXXRCYHCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 0.25, HBA 7, HBD 4, PSA 103.04, QED 0.64
Compound (SMILES): Cc1ccc(Cc2cnc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)s2)cc1
InChIKey: UTUZNIFVHYKKTH-IBEHDNSVSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 351.42, ALogP 0.56, HBA 7, HBD 4, PSA 103.04, QED 0.64
Compound (SMILES): OC[C@H]1O[C@@H](c2ncc(Cc3ccc(Cl)cc3)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HGABCKYGTVOGQY-UXXRCYHCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.84, ALogP 0.9, HBA 7, HBD 4, PSA 103.04, QED 0.64
Compound (SMILES): COc1cc2cc(/C=C/C(=O)c3ccc(Cl)cc3Cl)c(Cl)nc2cc1OC
InChIKey: JBOASRIVBXMDKY-ZZXKWVIFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-phe-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.7, ALogP 6.11, HBA 4, HBD 0, PSA 48.42, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]cnc23)cc1F)Nc1cc(C(F)(F)F)ccc1F
InChIKey: LVIJEEVEKUYFAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 449.34, ALogP 5.69, HBA 4, HBD 3, PSA 91.93, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(S)nc23)cc1F)Nc1cc(C(F)(F)F)ccc1F
InChIKey: SUBOABYYNMAFDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 481.41, ALogP 5.98, HBA 5, HBD 4, PSA 91.93, QED 0.21
Compound (SMILES): CN(C)c1nc2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)ccnc2[nH]1
InChIKey: NRTMTKOKWUMVGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 492.41, ALogP 5.76, HBA 5, HBD 3, PSA 95.17, QED 0.31
Compound (SMILES): CN(C)Cc1nc2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)ccnc2[nH]1
InChIKey: HAHVGUBMSYWFDN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 506.44, ALogP 5.75, HBA 5, HBD 3, PSA 95.17, QED 0.29
Compound (SMILES): CN(C)c1cnc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c(F)c3)ccnc2n1
InChIKey: YUHXATLIIACRDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.6, ALogP 6.15, HBA 8, HBD 2, PSA 110.09, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3nc(N4CCOCC4)cnc23)cc1F)Nc1cc(C(F)(F)F)ccc1F
InChIKey: LTOAWKXCLMDTOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 546.46, ALogP 5.59, HBA 7, HBD 2, PSA 101.5, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4nc(N5CCOCC5)cnc34)cc2F)n(-c2ccccc2)n1
InChIKey: HSQFEXKGMDKYHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 582.64, ALogP 5.92, HBA 9, HBD 2, PSA 119.32, QED 0.25
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4nc(N5CCOCC5)cnc34)cc2F)cc1
InChIKey: LHCBNTOOOXLESF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.67, ALogP 6.23, HBA 9, HBD 2, PSA 119.32, QED 0.24
Compound (SMILES): CNc1cnc2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)ccnc2n1
InChIKey: UDNXYKVDZJLJST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 490.39, ALogP 5.8, HBA 6, HBD 3, PSA 101.06, QED 0.31
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCN(C)C
InChIKey: PTRSMGYKEMPQRR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (913 to 1193 residues) (unknown origin) using peptide H3 (1 to 25 residues) as substrate pretreated for 5 mins followed by substrate addition by Thioglo reagent based enzyme coupled SAH detection assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.65, ALogP 2.23, HBA 9, HBD 1, PSA 69.23, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(OC)c2)cc1
InChIKey: JVSYKMQEVJDAIF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 257.29, ALogP 2.96, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1cccc(NC(=O)c2ccco2)c1
InChIKey: ARJHLCDDEHJQRC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 217.22, ALogP 2.54, HBA 3, HBD 1, PSA 51.47, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2C)cc1
InChIKey: UNUVMKPIDQGEKC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCCCCC/C(C)=N/Nc1nc(-c2cccc(OC)c2)cs1
InChIKey: CIEBPZHNQUNVFX-XSFVSMFZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 331.49, ALogP 5.58, HBA 5, HBD 1, PSA 46.51, QED 0.37
Compound (SMILES): CCCCC/C(C)=N/Nc1nc(-c2cccc(OC)c2)cs1
InChIKey: VOVDTABKBZQSFZ-CPNJWEJPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 317.46, ALogP 5.19, HBA 5, HBD 1, PSA 46.51, QED 0.41
Compound (SMILES): CCC/C(C)=N/Nc1nc(-c2cccc(OC)c2)cs1
InChIKey: HTVBLMMHXWSOQV-GZTJUZNOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 289.4, ALogP 4.41, HBA 5, HBD 1, PSA 46.51, QED 0.63
Compound (SMILES): CCC(CC)=NNc1nc(-c2cccc(OC)c2)cs1
InChIKey: MMCARMNPJSRYKJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 824.33 nM (pChEMBL 6.079999923706055)
Descriptors: MW 289.4, ALogP 4.41, HBA 5, HBD 1, PSA 46.51, QED 0.63
Compound (SMILES): COc1cccc(-c2csc(NN=C(C)C)n2)c1
InChIKey: IQNHFOZMEVUNAO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 261.35, ALogP 3.63, HBA 5, HBD 1, PSA 46.51, QED 0.68
Compound (SMILES): COc1cccc(-c2csc(NN=C3CCCCC3)n2)c1
InChIKey: ALZMUCKWNAIHOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA by fluorimetry
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 301.42, ALogP 4.55, HBA 5, HBD 1, PSA 46.51, QED 0.84
Compound (SMILES): Cc1cc(COc2ccc(/C=C/C(=O)c3cc(Br)cc(C(=O)O)c3O)cc2)nc2ccccc12
InChIKey: LWPWGVBQHXIGMT-DHZHZOJOSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 518.36, ALogP 6.18, HBA 5, HBD 2, PSA 96.72, QED 0.22
Compound (SMILES): CN(C)CCOc1c(-c2ccc(OCc3ccc4ccccc4n3)cc2)oc2c(C(=O)O)cccc2c1=O
InChIKey: SSYNNLDXXKJXAP-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 510.55, ALogP 5.23, HBA 7, HBD 1, PSA 102.1, QED 0.29
Compound (SMILES): O=C(O)c1ccc(O)c(C(=O)/C=C/c2ccc(OCC3=CCCC=C3)cc2)c1
InChIKey: IMZJQAUITVBKIK-XYOKQWHBSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 376.41, ALogP 4.64, HBA 4, HBD 2, PSA 83.83, QED 0.54
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCC[N+](C)(C)C)cc1)c1ccccc1.[I-]
InChIKey: PXJJOGITBQXZEQ-JTHROIFXSA-M
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [2,4,6,7-3H]estradiol from human ERalpha expressed in HeLa cells after 18 hrs by liquid scintillation counting
Measurement: Ki = 46.29 nM (pChEMBL 7.329999923706055)
Descriptors: MW 386.56, ALogP 6.14, HBA 1, HBD 0, PSA 9.23, QED 0.33
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCC[N+](C)(C)CC)cc1)c1ccccc1.[Br-]
InChIKey: BXPXDYCXXNBOQW-LXCLTORNSA-M
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [2,4,6,7-3H]estradiol from human ERalpha expressed in HeLa cells after 18 hrs by liquid scintillation counting
Measurement: Ki = 13.66 nM (pChEMBL 7.869999885559082)
Descriptors: MW 400.59, ALogP 6.53, HBA 1, HBD 0, PSA 9.23, QED 0.29
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCC[N+](C)(C)C(C)C)cc1)c1ccccc1.[Br-]
InChIKey: VSVUDCODHCQATR-FJBFXRHMSA-M
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [2,4,6,7-3H]estradiol from human ERalpha expressed in HeLa cells after 18 hrs by liquid scintillation counting
Measurement: Ki = 25.43 nM (pChEMBL 7.590000152587891)
Descriptors: MW 414.61, ALogP 6.92, HBA 1, HBD 0, PSA 9.23, QED 0.27
Compound (SMILES): CCCC[N+](C)(C)CCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccccc2)cc1.[Br-]
InChIKey: XHYMZYZWHWNTMN-DHKWPOFJSA-M
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [2,4,6,7-3H]estradiol from human ERalpha expressed in HeLa cells after 18 hrs by liquid scintillation counting
Measurement: Ki = 13.01 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.64, ALogP 7.31, HBA 1, HBD 0, PSA 9.23, QED 0.23
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1c(F)cccc1Cl
InChIKey: ABHMLSZZVJVUDO-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 403.79, ALogP 4.2, HBA 5, HBD 2, PSA 88.76, QED 0.37