lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1[nH]cnc2nc(Sc3cc(Cl)c(Cl)cc3Cl)nc1-2
InChIKey: XNQWZHLNMCVUGP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 346.63, ALogP 4, HBA 5, HBD 2, PSA 80.48, QED 0.69
Compound (SMILES): CC(=O)CC(C)=O
InChIKey: YRKCREAYFQTBPV-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 100.12, ALogP 0.55, HBA 2, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): O=C(C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIKey: PEQXAMVWTHOPJH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 300.23, ALogP 2.57, HBA 6, HBD 0, PSA 120.42, QED 0.36
Compound (SMILES): O=C1C(=O)C(Cl)=C(Cl)C(Cl)=C1Cl
InChIKey: VRGCYEIGVVTZCC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIKey: UGNWTBMOAKPKBL-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CC1NC(=O)C(=O)OC1C
InChIKey: RVXHYESVPAJQTO-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 143.14, ALogP -0.56, HBA 3, HBD 1, PSA 55.4, QED 0.36
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(F)c(F)c2)CC1
InChIKey: RZWIBVNDYKVOQZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 391.46, ALogP 2.8, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(O)c(O)c2O
InChIKey: AHKDJQYHVWSRLT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid BH3 peptide from recombinant Bcl-2 (unknown origin) expressed in Escherichia coli BL21 after 10 mins by fluorescence polarization assay
Measurement: Ki = 1325 nM (pChEMBL 5.880000114440918)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.53
Compound (SMILES): CC1CC(N)=Nc2ccccc21
InChIKey: AXHHNWVDJRCUIZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 160.22, ALogP 2.18, HBA 2, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): O=C(C(=O)c1cc(F)c(F)c(F)c1)c1cc(F)c(F)c(F)c1
InChIKey: FMFHXBPXDZLEKC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 318.17, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIKey: MWJHDSAAGSURCA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 254.24, ALogP 2.45, HBA 3, HBD 1, PSA 71.44, QED 0.67
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: ZFLBRINMIQTFNB-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in HEK293 cells
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 278.27, ALogP 1.3, HBA 5, HBD 1, PSA 71.64, QED 0.57
Compound (SMILES): OC(c1ccccc1)C(O)c1ccccc1
InChIKey: IHPDTPWNFBQHEB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 214.26, ALogP 2.45, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: CHQPOBHNDRMXFK-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in HEK293 cells
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 312.72, ALogP 1.96, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): C#CCCCn1c(Sc2ccc(OC)cc2OC)nc2c(N)ncnc21
InChIKey: BDQMRYKMWJKJAL-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 369.45, ALogP 2.99, HBA 8, HBD 1, PSA 88.08, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1CN(CCN3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21
InChIKey: DVXDATODDZJCOX-MUUNZHRXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibition of [3H]-PD 128907 binding to Dopamine receptor D3 in rat ventral striatum
Measurement: Ki = 4642 nM (pChEMBL 5.329999923706055)
Descriptors: MW 498.67, ALogP 4.18, HBA 5, HBD 1, PSA 48.05, QED 0.55
Compound (SMILES): COc1cc(Sc2nc3c(N)nc(F)nc3n2CCOC(C)C)c(Cl)c(OC)c1OC
InChIKey: LJXZFKAGNMPIEM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration of compound against heat shock protein HSP90 determined in normal lung cells
Measurement: EC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 471.94, ALogP 3.8, HBA 10, HBD 1, PSA 106.54, QED 0.47
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21
InChIKey: MWCNYHTYHZRDKU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration of compound against heat shock protein HSP90 determined in normal brain cells
Measurement: EC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 465.32, ALogP 3.59, HBA 7, HBD 1, PSA 78.85, QED 0.34
Compound (SMILES): CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21
InChIKey: AUVVAXYIELKVAI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): C#CCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
InChIKey: VNEZLWWMNFSDNW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration of compound against heat shock protein HSP90 determined in normal lung cells
Measurement: EC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 432.3, ALogP 3.46, HBA 8, HBD 1, PSA 88.08, QED 0.49
Compound (SMILES): O=P([O-])(O)C(O)(C[n+]1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
InChIKey: SFGYQDTXSJEVCC-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase BTS1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q12051
Assay: Binding affinity to Saccharomyces cerevisiae GGPPS
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 435.31, ALogP 1.68, HBA 4, HBD 4, PSA 142, QED 0.34
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccc(OC)cc2)cc1
InChIKey: YNANGXWUZWWFKX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 270.28, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): COc1cccc(C(=O)C(=O)c2cccc(OC)c2)c1
InChIKey: PJGXOGKIVAJFTE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 270.28, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): C#CCCCn1c(Sc2cc(C(F)(F)F)ccc2Cl)nc2c(N)ncnc21
InChIKey: JXFUFYZAMILNRB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.84, ALogP 4.65, HBA 6, HBD 1, PSA 69.62, QED 0.49
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21
InChIKey: BZKAJGNFRZFZTB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration against heat shock protein HSP90-alpha in MDA-MB-468 cells
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 399.48, ALogP 3, HBA 9, HBD 1, PSA 97.31, QED 0.46
Compound (SMILES): CCCCC(=O)C(C)=O
InChIKey: FJPGAMCQJNLTJC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 128.17, ALogP 1.33, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): O=C1CCCCC1=O
InChIKey: OILAIQUEIWYQPH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 112.13, ALogP 0.7, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): O=C1CCCC(=O)C1
InChIKey: HJSLFCCWAKVHIW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 112.13, ALogP 0.7, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): CC1CCCC(=O)C1=O
InChIKey: JDXJKLGWPNXSHL-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 126.16, ALogP 0.94, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): C#CCCCn1c(Sc2ccccc2CO)nc2c(N)ncnc21
InChIKey: UHLGRKPZDRDVNY-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 339.42, ALogP 2.47, HBA 7, HBD 2, PSA 89.85, QED 0.53
Compound (SMILES): C#CCCCn1c(Sc2ccccc2Cl)nc2c(N)ncnc21
InChIKey: JHZBOIPSJMFFLE-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 343.84, ALogP 3.63, HBA 6, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): O=C(C(=O)c1cc(Br)ccc1O)c1cc(Br)ccc1O
InChIKey: AAOYLOCWJSLLJU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 400.02, ALogP 3.69, HBA 4, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): O=S(=O)(Cc1ccccc1)c1ccccc1
InChIKey: FABCMLOTUSCWOR-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 232.3, ALogP 2.66, HBA 2, HBD 0, PSA 34.14, QED 0.81
Compound (SMILES): [O-][S+](Cc1ccccc1)Cc1ccccc1
InChIKey: HTMQZWFSTJVJEQ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 230.33, ALogP 3.14, HBA 1, HBD 0, PSA 23.06, QED 0.74
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIKey: QXCBKMMPXQYFNB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 360.28, ALogP 2.59, HBA 8, HBD 0, PSA 138.88, QED 0.32
Compound (SMILES): CN(C)c1ccc(C(=O)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: AVFUVYIDYFXFSX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 296.37, ALogP 2.88, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: NYCBYBDDECLFPE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase using o-NPA (nitrophenyl acetate)
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 368.02, ALogP 4.28, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): O=C(C(=O)c1cc(F)cc(F)c1)c1cc(F)cc(F)c1
InChIKey: ZDXXQKFXZDPNLI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIKey: QKFICTUTRIMBEX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 224.26, ALogP 3.06, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1
InChIKey: BCWCEHMHCDCJAD-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 238.29, ALogP 3.37, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2)nc2c(N)nc(F)nc21
InChIKey: RAZZSHNPYLVQKZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration against heat shock protein HSP90-alpha in MDA-MB-468 cells
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 417.47, ALogP 3.14, HBA 9, HBD 1, PSA 97.31, QED 0.34
Compound (SMILES): COc1ccc(-c2nn3c(=O)[nH]c4ccc(Cl)cc4n3c2=O)cc1
InChIKey: ZRRVSALMQDOQAX-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in HEK293 cells
Measurement: Ki = 7.57 nM (pChEMBL 8.119999885559082)
Descriptors: MW 342.74, ALogP 1.96, HBA 6, HBD 1, PSA 80.87, QED 0.6
Compound (SMILES): O=C(CC(=O)c1ccccc1)c1ccccc1
InChIKey: NZZIMKJIVMHWJC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 224.26, ALogP 3.14, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IXFPJGBNCFXKPI-IRGPPDDXSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: IFQUPKAISSPFTE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 226.23, ALogP 2.62, HBA 2, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): CC(=O)CCC(=O)c1ccccc1
InChIKey: RBLXWIPBPPVLPU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 176.22, ALogP 2.24, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): Cc1ccc(-c2nn3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: BZIBRALMCDHACX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 292.3, ALogP 1.61, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): O=C(C(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Br)c([N+](=O)[O-])c1
InChIKey: UGAZCYYFCSPXSO-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 458.02, ALogP 4.09, HBA 6, HBD 0, PSA 120.42, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: JWRFKIOVIXSJAH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase using o-NPA (nitrophenyl acetate)
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 269.26, ALogP 2.97, HBA 4, HBD 0, PSA 77.28, QED 0.37
Compound (SMILES): CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1
InChIKey: NOUZOVBGCDDMSX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 220.31, ALogP 3.08, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(F)cc2F)CC1
InChIKey: NQYDFNJSOIGZSU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 391.46, ALogP 2.8, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChIKey: LORDFXWUHHSAQU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 387.48, ALogP 3.74, HBA 6, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): C#CCCCn1c(Sc2ccc(C)cc2C)nc2c(N)ncnc21
InChIKey: WLYXAWLTUOYKMO-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 337.45, ALogP 3.59, HBA 6, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)ccc2Cl)nc2c(N)ncnc21
InChIKey: ZODASEFDXYBTCV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration of compound against heat shock protein HSP90 determined in normal lung cells
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 373.87, ALogP 3.64, HBA 7, HBD 1, PSA 78.85, QED 0.52
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)ccc2Br)nc2c(N)ncnc21
InChIKey: PZOOXEJSALVBGI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration of compound against heat shock protein HSP90 determined in normal lung cells
Measurement: EC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 418.32, ALogP 3.74, HBA 7, HBD 1, PSA 78.85, QED 0.49
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21
InChIKey: DZPKRGYYFQWIFE-DEOSSOPVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibition of [3H]-PD 128907 binding to Dopamine receptor D3 in rat ventral striatum
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: MBXBICVKLVYNKD-GIFPIDKJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 729.84, ALogP -1.07, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: MBXBICVKLVYNKD-XFTNXAEASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 729.84, ALogP -1.07, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(CCN(CC)CC)c(I)c1
InChIKey: ZIRMTIREZHSURE-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity against human TRAFalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 629.32, ALogP 7.1, HBA 3, HBD 0, PSA 33.45, QED 0.18
Compound (SMILES): CC(C)CCOc1c(Br)cc(CC(=O)O)cc1Br
InChIKey: RQVGKFYOKQKNMA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 380.08, ALogP 4.26, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CCCCCCOc1c(Br)cc(CC(=O)O)cc1Br
InChIKey: VJKVJESSSPWLJY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity against human TRAFalpha
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 394.1, ALogP 4.8, HBA 2, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@H](O)C2
InChIKey: NRKFYDQWSIYFGJ-ZUPWUQBJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat caudate putamen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.42, ALogP 3.67, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C/c3ccco3)S2)cc1
InChIKey: KGSRWXSYHTYCIB-LCYFTJDESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.34, ALogP 3.37, HBA 5, HBD 1, PSA 63.83, QED 0.88
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZWSMYALLYGLVNZ-KTBGKDHWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain
Measurement: Ki = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 599.73, ALogP 1.88, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): COC(=O)c1ccc(CC(=O)c2ccc(O)cc2O)o1
InChIKey: PIDRHOSHBSZGGQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.24, ALogP 1.9, HBA 6, HBD 2, PSA 96.97, QED 0.65
Compound (SMILES): COc1ccc(Nc2[nH]cnc3ncnc2-3)cc1OC
InChIKey: DMAQSRQCYMMUOG-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 271.28, ALogP 2.07, HBA 6, HBD 2, PSA 84.95, QED 0.76
Compound (SMILES): O=C(O)CCc1cc(Br)c(OCC2CCCCC2)c(Br)c1
InChIKey: UQABRPIJAIHKQN-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity against human TRAFalpha
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 420.14, ALogP 5.19, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: BUVGQEXSQXRZQG-LBQSHGEUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-4 receptor expressed in HEK293 cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 2007.22
Compound (SMILES): O=C(NCCCCN1CCN2c3ccccc3CC[C@@H]2C1)c1ccc2ccccc2c1
InChIKey: KIVKVDKAEVGINM-RUZDIDTESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibition of [3H]-PD 128907 binding to Dopamine receptor D3 in rat ventral striatum
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 413.57, ALogP 4.49, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KSVLXWHLBMOFAO-MCEBTLFFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 638.77, ALogP 2.29, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(F)c(F)cc2F)CC1
InChIKey: AUQZROKGNYIFMG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 409.45, ALogP 2.94, HBA 4, HBD 0, PSA 43.86, QED 0.57
Compound (SMILES): COc1ccc2c(c1)CC[C@H]1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21
InChIKey: UIDZLCOJXTUNII-VWLOTQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibition of [3H]-PD 128907 binding to Dopamine receptor D3 in rat ventral striatum
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): Cc1ccc(O)c(C(CCN2C[C@H]3C[C@H]3C2C)c2ccccc2)c1
InChIKey: UKYRHFCTPDJDMB-MLFFRYNPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Affinity for rat Muscarinic acetylcholine receptor M3
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 321.46, ALogP 4.56, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1ccc2c(c1)N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@@H]1CC2
InChIKey: FLDRISVQKHOVEE-VWLOTQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibition of [3H]-PD 128907 binding to Dopamine receptor D3 in rat ventral striatum
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](O)C2
InChIKey: NRKFYDQWSIYFGJ-PCODVIEZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat caudate putamen
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 359.42, ALogP 3.67, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): COCO[C@H]1CC2C[C@H](OC(c3ccccc3)c3ccccc3)CC1N2C
InChIKey: VFUQRJKBLCJEIH-XLCOUGHXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat caudate putamen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.49, ALogP 4.02, HBA 4, HBD 0, PSA 30.93, QED 0.69
Compound (SMILES): CN1C2CCCC1[C@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: JBONEHVIUFEJGP-SOAGJPPSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat caudate putamen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: QNIZBEIHYCQTEQ-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 517.91, ALogP 5.24, HBA 5, HBD 1, PSA 70.02, QED 0.36
Compound (SMILES): O=C(O)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: VIPZGFVAWMFKDS-QHCPKHFHSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Inhibition of [3H]PGF-2 binding to human prostanoid FP receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 435.52, ALogP 7.13, HBA 3, HBD 1, PSA 63.33, QED 0.35
Compound (SMILES): O=C(O)CCCCCNC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2o1
InChIKey: MFTMRQDQKJTSPG-QFIPXVFZSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Inhibition of [3H]PGF-2 binding to human prostanoid FP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 523.59, ALogP 4, HBA 6, HBD 4, PSA 146.97, QED 0.22
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4C[C@@]3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-MRXNPFEDSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): COc1cccc2c1CC[C@@H]1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21
InChIKey: DZPKRGYYFQWIFE-XMMPIXPASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibition of [3H]-PD 128907 binding to Dopamine receptor D3 in rat ventral striatum
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): COCO[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: ASVJPCQXPWNHDI-XLCOUGHXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat caudate putamen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.47, ALogP 4.3, HBA 4, HBD 0, PSA 30.93, QED 0.65
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: HLGLOFWWPYOSAE-ZWDYZTTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to rat brain mu opioid receptor
Measurement: Ki = 166.67 nM (pChEMBL 6.78000020980835)
Descriptors: MW 633.75, ALogP 2.16, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): CCCCCCOc1c(Br)cc(CCC(=O)O)cc1Br
InChIKey: FVDRTJXVCUAOCA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity against human TRAFalpha
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 408.13, ALogP 5.19, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: JZIURJIEJBKSKI-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 531.48, ALogP 4.73, HBA 6, HBD 1, PSA 79.25, QED 0.35
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZYJDFOJIXLVUKV-QZLCNWOESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from mu opioid receptor in Wistar rat brain
Measurement: Ki = 2049 nM (pChEMBL 5.690000057220459)
Descriptors: MW 585.71, ALogP 1.49, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZYJDFOJIXLVUKV-YTRKHUOHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from mu opioid receptor in Wistar rat brain
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 585.71, ALogP 1.49, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): COc1cccc2c1N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@@H]1CC2
InChIKey: XLHPOAMYVQMRPZ-VWLOTQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibition of [3H]-PD 128907 binding to Dopamine receptor D3 in rat ventral striatum
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21
InChIKey: UIDZLCOJXTUNII-RUZDIDTESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibition of [3H]-PD 128907 binding to Dopamine receptor D3 in rat ventral striatum
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CN1C2C[C@H](OC(c3ccccc3)c3ccc(Cl)cc3)CC1[C@@H](O)C2
InChIKey: IKLFPVAAXYPLEK-ATSKTCODSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat caudate putamen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.88, ALogP 4.04, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): O=C(Cc1ccc(O)cc1)c1ccc(O)cc1O
InChIKey: KLFCJXAPIFIIFR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human estrogen receptor-alpha by yeast two-hybrid assay in presence of SRC1
Measurement: EC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 244.25, ALogP 2.23, HBA 4, HBD 3, PSA 77.76, QED 0.72
Compound (SMILES): O=C(NCCCCN1CCN2c3ccccc3CC[C@H]2C1)c1ccc2ccccc2c1
InChIKey: KIVKVDKAEVGINM-VWLOTQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibition of [3H]-PD 128907 binding to Dopamine receptor D3 in rat ventral striatum
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.57, ALogP 4.49, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): COc1ccc2c(c1)CC[C@H]1CN(CCC3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21
InChIKey: PTRAWPOMIAVCDX-XMJNPIQJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibition of [3H]-PD 128907 binding to Dopamine receptor D3 in rat ventral striatum
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 497.68, ALogP 5.66, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZWSMYALLYGLVNZ-MZBLVXSRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 599.73, ALogP 1.88, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): c1cn(CCCNc2[nH]cnc3ncnc2-3)cn1
InChIKey: YRKNUEQFXHPPDI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 243.27, ALogP 1, HBA 6, HBD 2, PSA 84.31, QED 0.65
Compound (SMILES): c1ccc(CNc2[nH]cnc3ncnc2-3)nc1
InChIKey: HZXVLXGTEHXACU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 226.24, ALogP 1.31, HBA 5, HBD 2, PSA 79.38, QED 0.7
Compound (SMILES): CCC(CC)COc1c(Br)cc(CC(=O)O)cc1Br
InChIKey: WDJZIEHFYCTEMU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity against human TRAFalpha
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 394.1, ALogP 4.65, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): COc1ccc2c(c1)N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@H]1CC2
InChIKey: FLDRISVQKHOVEE-RUZDIDTESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibition of [3H]-PD 128907 binding to Dopamine receptor D3 in rat ventral striatum
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1
InChIKey: OBWNXGOQPLDDPS-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibitory activity against Aurora kinase C
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 501.64, ALogP 4.09, HBA 5, HBD 3, PSA 96.6, QED 0.47
Compound (SMILES): CC1(C(=O)CC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: QDOPVBPHOQDBJS-JKQUCLBSSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration for cofactor association with recombinant liver X receptor-alpha
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 528.73, ALogP 7.35, HBA 4, HBD 2, PSA 74.6, QED 0.41
Compound (SMILES): O=C(O)Cc1cc(Br)c(OCC2CCCCC2)c(Br)c1
InChIKey: BNBWGVDBRHRJFJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity against human TRAFalpha
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 406.11, ALogP 4.8, HBA 2, HBD 1, PSA 46.53, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)ccc1O
InChIKey: LRCLIDIMQAJTGZ-GQCTYLIASA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 302.28, ALogP 2.26, HBA 6, HBD 2, PSA 96.97, QED 0.66
Compound (SMILES): COCO[C@H]1CC2C[C@H](OC(c3ccccc3)c3ccc(Cl)cc3)CC1N2C
InChIKey: LHSZBYIVFZJSTN-CWLLNSANSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat caudate putamen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.93, ALogP 4.67, HBA 4, HBD 0, PSA 30.93, QED 0.63
Compound (SMILES): COc1cccc2c1N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@H]1CC2
InChIKey: XLHPOAMYVQMRPZ-RUZDIDTESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibition of [3H]-PD 128907 binding to Dopamine receptor D3 in rat ventral striatum
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: XLLJFSCSXTYVTN-UPWOUFKKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-4 receptor expressed in HEK293 cells
Measurement: Ki = 8.18 nM (pChEMBL 8.09000015258789)
Descriptors: MW 2660.96
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: XQMPAWYRHAOJTE-JLQTWWGSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-4 receptor expressed in HEK293 cells
Measurement: Ki = 5.28 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1959.23
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21
InChIKey: KYHVTMFADJNSGS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase 1 after 10 mins by spectrophotometry analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 376.36, ALogP 4.34, HBA 4, HBD 1, PSA 55.12, QED 0.54
Compound (SMILES): CN1C2CCCC1[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: JBONEHVIUFEJGP-MHJFOBGBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat caudate putamen
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(C(=O)O)cc2Br)cc(C(C)C)c1O
InChIKey: PFUQJKKBXJZCRY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity against human TRAFalpha
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 472.17, ALogP 6.65, HBA 3, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): O=C(Cc1ccc2cccnc2c1)c1ccc(O)cc1O
InChIKey: JGGAMHOLNQQBQX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.3, ALogP 3.07, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccc(O)cc1
InChIKey: JRNSRWHZOUBRQN-FPYGCLRLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 225.25, ALogP 2.68, HBA 3, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): CN1C2C[C@H](OC(c3ccccc3)c3ccccc3)CC1[C@@H](O)C2
InChIKey: LBGCRMGYOOCENN-PCODVIEZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat caudate putamen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.44, ALogP 3.39, HBA 3, HBD 1, PSA 32.7, QED 0.94