lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O
InChIKey: VQODGRNSFPNSQE-CXSFZGCWSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.45, ALogP 2.01, HBA 6, HBD 4, PSA 141.36, QED 0.46
Compound (SMILES): Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
InChIKey: QMHSXPLYMTVAMK-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Binding affinity to CK1alpha (unknown origin) using casein as substrate by fluorescence based analysis
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 382.53, ALogP 5.31, HBA 2, HBD 0, PSA 12.05, QED 0.44
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21
InChIKey: BDBMLMBYCXNVMC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 26999.8 nM (pChEMBL 4.570000171661377)
Descriptors: MW 753, ALogP 8.71, HBA 6, HBD 1, PSA 117.82, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: PPXLVGBVOZLEIW-ITQXDASVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1322.5
Compound (SMILES): CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl
InChIKey: WRCHFMBCVFFYEQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 289.81, ALogP 3.53, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIKey: WPVFJKSGQUFQAP-GKAPJAKFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.37, ALogP -1.44, HBA 10, HBD 4, PSA 171.37, QED 0.41
Compound (SMILES): C[C@H](N)[C@H](O)c1cccc(O)c1
InChIKey: WXFIGDLSSYIKKV-RCOVLWMOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 167.21, ALogP 0.77, HBA 3, HBD 3, PSA 66.48, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1
InChIKey: IOYZYMQFUSNATM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 511.82, ALogP 8.05, HBA 4, HBD 0, PSA 38.25, QED 0.12
Compound (SMILES): NCCc1cc[nH]n1
InChIKey: JXDFEQONERDKSS-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1
InChIKey: ZRYHPQCHHOKSMD-UHFFFAOYSA-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 317.5, ALogP 2.85, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: XZSMZRXAEFNJCU-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 425.6, ALogP 3.88, HBA 6, HBD 1, PSA 47.02, QED 0.65
Compound (SMILES): O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1
InChIKey: CHQOEHPMXSHGCL-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]alpha-bungarotoxin from nAChR in Musca domestica (house fly) head membrane after 60 min by scintillation counting
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 365.52, ALogP 3.66, HBA 1, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: VXKHXGOKWPXYNA-PGBVPBMZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1311.47
Compound (SMILES): C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIKey: ANGKOCUUWGHLCE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from recombinant human M2 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 318.44, ALogP 2.46, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
InChIKey: SKYSRIRYMSLOIN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.39, ALogP 2.18, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: LCTZPQRFOZKZNK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.42, ALogP 4.36, HBA 0, HBD 0, PSA 0, QED 0.72
Compound (SMILES): CCOP(=O)(OCC)SCC[N+](C)(C)C
InChIKey: BJOLKYGKSZKIGU-UHFFFAOYSA-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 256.33, ALogP 2.61, HBA 4, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1
InChIKey: MJFJKKXQDNNUJF-UHFFFAOYSA-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 = 2031.6 nM (pChEMBL 5.690000057220459)
Descriptors: MW 309.48, ALogP 5.02, HBA 2, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCCN[C@H]1CCC2N=C(N)SC2C1
InChIKey: FBDPRQPQWAADRA-UEJVZZJDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 213.35, ALogP 1.34, HBA 4, HBD 2, PSA 50.41, QED 0.74
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: IPOKCKJONYRRHP-FMQUCBEESA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of recombinant human SIRT5 using flour de lys succinyl as substrate in presence of NAD+ by fluorometric assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 357.32, ALogP 2.71, HBA 6, HBD 4, PSA 148.65, QED 0.56
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21
InChIKey: HDZAQYPYABGTCL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.75, ALogP 8.24, HBA 0, HBD 0, PSA 0, QED 0.16
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1
InChIKey: NPRHVSBSZMAEIN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 318.53, ALogP 4.72, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: UNBRKDKAWYKMIV-QWQRMKEZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]3O)c2[nH]1
InChIKey: XKMLYUALXHKNFT-FJFJXFQQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 523.18, ALogP -2.34, HBA 14, HBD 8, PSA 299.1, QED 0.17
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: QLJODMDSTUBWDW-BXMDZJJMSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: TP_TRANSPORTER: inhibition of estradiol-17beta-glucuronide uptake(estradiol-17beta-glucuronide:0.02uM) in OATP1B1-expressing HEK293 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.56, ALogP 3.72, HBA 5, HBD 3, PSA 104.06, QED 0.46
Compound (SMILES): CC1(C)CCSc2ccc(C#Cc3ccc(C(=O)O)cn3)cc21
InChIKey: IQIBKLWBVJPOQO-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition Assay: Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percent activity remaining in the presence of the inhibitor in comparison to the solvent only control was quantified.
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 323.42, ALogP 3.95, HBA 3, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: WWSWYXNVCBLWNZ-QIZQQNKQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in CHO cells assessed as increase in intracellular calcium level by Fura 2-AM dye based fluorescence assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 458.47, ALogP 3.56, HBA 5, HBD 4, PSA 107.22, QED 0.3
Compound (SMILES): NCCCNCCS
InChIKey: YHPLKWQJMAYFCN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 134.25, ALogP -0.15, HBA 3, HBD 3, PSA 38.05, QED 0.36
Compound (SMILES): Nc1ccn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: ARLKCWCREKRROD-POYBYMJQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 451.16, ALogP -0.15, HBA 11, HBD 5, PSA 229.96, QED 0.32
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: AAXVEMMRQDVLJB-BULBTXNYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.46, ALogP 1.87, HBA 5, HBD 3, PSA 94.83, QED 0.68
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: XWLXKKNPFMNSFA-HGQWONQESA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: TP_TRANSPORTER: inhibition of estradiol-17beta-glucuronide uptake(estradiol-17beta-glucuronide:0.02uM) in OATP1B1-expressing HEK293 cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 436.59, ALogP 4.11, HBA 5, HBD 3, PSA 104.06, QED 0.45
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: WXURHACBFYSXBI-GQKYHHCASA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 410.46, ALogP 1.84, HBA 5, HBD 3, PSA 94.83, QED 0.65
Compound (SMILES): Nc1nc(=O)c2ncn([C@H]3C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3)c2[nH]1
InChIKey: CQCAEOCIDCCJDQ-RQJHMYQMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 487.2, ALogP 0.16, HBA 11, HBD 6, PSA 249.41, QED 0.21
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF
InChIKey: MGNNYOODZCAHBA-GQKYHHCASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Glucocorticoid Receptor Competitor Assay: The potency of binding to gucocorticoid receptor by small molecule compounds was measured with the PolarScreen Glucocorticoid Receptor Competitor Assay Kit, Red (Life Technology, Catalog #A15898) according to the procedure in the kit. In brief, after compounds were diluted and transferred into assay plates, the fluormone GS red and GR full length protein were subsequently added into the assay plates, along with the positive and negative controls. The samples were mixed on a shaker for 1 minute and then the plates were incubated at room temperature for 2-4 hours with minimal light exposure. The plates were read with an Envision and the relative fluorescent signals were calculated. The data were plotted in GraphPad Prism and the EC50 values were calculated with non-linear regression curve fit of the data in GraphPad Prism.
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 444.52, ALogP 3.47, HBA 5, HBD 2, PSA 74.6, QED 0.68
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl
InChIKey: QLIIKPVHVRXHRI-CXSFZGCWSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of recombinant human BSEP expressed in baculovirus infected sf9 cell membrane vesicles assessed as reduction in ATP or AMP-dependent [3H]-taurocholic acid uptake in to vesicles preincubated for 5 mins followed by ATP/AMP addition measured after 5 mins by scintillation counting method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 427.37, ALogP 3.41, HBA 4, HBD 2, PSA 74.6, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)O)[C@H](C(=O)O)C2
InChIKey: CMPAGYDKASJORH-YSSFQJQWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.52, ALogP 2.11, HBA 6, HBD 3, PSA 125.4, QED 0.48
Compound (SMILES): CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: TVHAZVBUYQMHBC-SNHXEXRGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.54, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.Cl
InChIKey: DWKVCQXJYURSIQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 556.77, ALogP 7.05, HBA 6, HBD 1, PSA 88.85, QED 0.13
Compound (SMILES): C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: OGSBUKJUDHAQEA-WMCAAGNKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) at pH 6.7
Measurement: Ki = 0.0134 nM (pChEMBL 10.869999885559082)
Descriptors: MW 477.48, ALogP 0.98, HBA 9, HBD 5, PSA 207.3, QED 0.26
Compound (SMILES): CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: WYQPLTPSGFELIB-JTQPXKBDSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 508.56, ALogP 3.52, HBA 7, HBD 1, PSA 106.97, QED 0.55
Compound (SMILES): C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
InChIKey: FABUFPQFXZVHFB-PVYNADRNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human recombinant Bcl-2 expressed in Escherichia coli by Surface plasmon resonance assay
Measurement: Kd = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 506.71, ALogP 4.05, HBA 7, HBD 3, PSA 112.05, QED 0.52
Compound (SMILES): O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIKey: VGYFMXBACGZSIL-MCBHFWOFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes assessed as reduction in [14C]-HMG-CoA conversion to [14C]-mevalonic acid after 15 mins by column filtration method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 421.47, ALogP 4.52, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): NC(=O)c1cn(Cc2c(F)cccc2F)nn1
InChIKey: POGQSBRIGCQNEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.2, ALogP 0.7, HBA 4, HBD 1, PSA 73.8, QED 0.85
Compound (SMILES): O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1
InChIKey: YWGDOWXRIALTES-NRFANRHFSA-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 388.9, ALogP 4.17, HBA 4, HBD 1, PSA 62.66, QED 0.73
Compound (SMILES): CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1
InChIKey: DCCSDBARQIPTGU-HSZRJFAPSA-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 411.59, ALogP 5.38, HBA 4, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[Br-]
InChIKey: IFGIYSGOEZJNBE-KNLJMPJLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed in CHOK1 cells
Measurement: Ki = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 356.44, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
InChIKey: DTGLZDAWLRGWQN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of P2Y12 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 373.45, ALogP 3.89, HBA 5, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1
InChIKey: FNKQXYHWGSIFBK-RPDRRWSUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Activity of tetrahydrobiopterin free nNOS
Measurement: Kd = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 241.25, ALogP -1.7, HBA 7, HBD 6, PSA 136.29, QED 0.36
Compound (SMILES): CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C
InChIKey: KWTWDQCKEHXFFR-SMDDNHRTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 221.34, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: LCQLHJZYVOQKHU-VKHMYHEASA-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 190.16, ALogP -1.03, HBA 3, HBD 4, PSA 129.72, QED 0.44
Compound (SMILES): CCCCCCOC(=O)CCC(=O)CN
InChIKey: RYQOILLJDKPETL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.29, ALogP 1.42, HBA 4, HBD 1, PSA 69.39, QED 0.47
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
InChIKey: FVTCRASFADXXNN-SCRDCRAPSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Compound was evaluated for the binding affinity towards Escherichia coli chorismate synthase
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.35, ALogP -1.61, HBA 10, HBD 6, PSA 208.09, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2C3=C(CC[C@]12C)N1CCC(=O)C=C1CC3.CC(C)(C)NC(=O)[C@H]1CC[C@H]2C3CCC4=CC(=O)CCN4C3=CC[C@]12C
InChIKey: WKDPWJCYKLSYEJ-KAKSCKKLSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against 5-alpha Reductase-2 on human prostate homogenates from surgically derived benign hyperplastic tissue in experiment 1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 713.02
Compound (SMILES): CC[C@H](C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-AWEZNQCLSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): Cc1ccc(-n2cncn2)c(CNC(=O)CN2C=CN=C(NCC(F)(F)c3ccccn3)C2)c1
InChIKey: DBOFDHWOVYKUFV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 466.5, ALogP 2.15, HBA 8, HBD 2, PSA 100.33, QED 0.53
Compound (SMILES): Cn1cncc1CN1C[C@H](N(Cc2ccsc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21
InChIKey: XIVVAPJAZVPZQR-HSZRJFAPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 503.65, ALogP 4.18, HBA 7, HBD 0, PSA 82.23, QED 0.38
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1
InChIKey: MJIHNNLFOKEZEW-RUZDIDTESA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of StrepTag-tagged human SARM1 TIR (561 to 724 residues) expressed in NRK1-HEK293T cells assessed as reduction in NADase activity by measuring NAD depletion pre-incubated up to 120 mins before NAD+ addition and further incubated for 60 mins by HPLC analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 369.37, ALogP 3.52, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CS(=O)(=O)O.N=C(N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1
InChIKey: NAMGRNXMZHEICS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin.
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 373.42, ALogP 2.71, HBA 6, HBD 4, PSA 112.59, QED 0.24
Compound (SMILES): CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIKey: FBHSPRKOSMHSIF-GRMWVWQJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.52, ALogP 2.56, HBA 7, HBD 1, PSA 102.26, QED 0.68
Compound (SMILES): CC(C)Oc1cccc(CC(=O)N2CCCC(CCN3CCC4(CC3)OCc3ccccc34)(c3ccc(Cl)c(Cl)c3)C2)c1.O=C(O)C(=O)O
InChIKey: PCTSRXVLMVHSRL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Neurokinin (NK1) receptor antagonistic activity was evaluated.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 621.65, ALogP 7.8, HBA 4, HBD 0, PSA 42.01, QED 0.26
Compound (SMILES): C1=C(CN2CCOCC2)COc2c1cccc2OCC1CNCCO1.O=C(O)C(=O)O
InChIKey: WREIEFKWCACDCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in membranes of Rat cerebral cortex
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 346.43, ALogP 1.16, HBA 6, HBD 1, PSA 52.19, QED 0.86
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2c[nH]c(C3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)n2)cc1
InChIKey: CXRYIOWSYCMRBZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 396.54, ALogP 6.07, HBA 2, HBD 3, PSA 56.5, QED 0.39
Compound (SMILES): COc1ccccc1CN(CCCCCCN(C)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)Cc1ccccc1OC)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: GOHNNHJUJHBHKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]
Measurement: Kd = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1113.46
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: LFCMSUAVRUAWBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]
Measurement: Kd = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 873.16, ALogP 8.22, HBA 10, HBD 3, PSA 160.34, QED 0.05
Compound (SMILES): COc1ccccc1CN(CCCCCCN(C)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: QWSQGNMNZXFUME-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 993.31, ALogP 10.06, HBA 11, HBD 3, PSA 155.58, QED 0.04
Compound (SMILES): COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: RIQDBOXTROXGSW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]
Measurement: Kd = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 993.31, ALogP 10.06, HBA 11, HBD 3, PSA 155.58, QED 0.04
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: IQQJSUNYAIVYLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]
Measurement: Kd = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1375.65
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: NIHFUDWBUGPYLR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in isolated guinea pig left atrium
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1124.4
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2cccnc21)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: DDXKWMJFZQQOPD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in isolated guinea pig left atrium
Measurement: Kd = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 873.16, ALogP 8.14, HBA 10, HBD 4, PSA 155.14, QED 0.04
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CC(=O)N1c2ccccc2NC(=O)c2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: DGKVKPVCTNHARG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in isolated guinea pig left atrium
Measurement: Kd = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1375.65
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2ccccc21)CC(=O)N1c2ccccc2NC(=O)c2ccccc21)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: YBISSPSHHZNLJI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in isolated guinea pig left atrium
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1121.44
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2ccccc21)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: LUNNTHPNJWRDSI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in isolated guinea pig left atrium
Measurement: Kd = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 871.18, ALogP 9.35, HBA 8, HBD 4, PSA 129.36, QED 0.04
Compound (SMILES): CN1CC2CC1CN2CCOC(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: IDWFSQOYDFDPLD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for rat Dopamine transporter.
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 322.45, ALogP 3.18, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): Fc1ccc(C(OCCN2CC3CCC(C2)N3C/C=C/c2cccs2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: KHFYESUEJDARJY-KSMVGCCESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for rat Dopamine transporter.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.62, ALogP 5.99, HBA 4, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): CN1C2CCC1CN(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)C2.O=C(O)C(=O)O
InChIKey: NAAHZCJTIQTYPQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for rat Dopamine transporter.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.46, ALogP 3.85, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CCCN2C3CCC2CN(CCOC(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: SJMOAYCYRJFSDJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for rat Dopamine transporter.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 440.63, ALogP 5.57, HBA 3, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCN2CC3CCC(C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: FBHYQJYIXIXEOA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for rat Dopamine transporter.
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 476.61, ALogP 5.85, HBA 3, HBD 0, PSA 15.71, QED 0.36
Compound (SMILES): Fc1ccc(C(OCCN2CC3CCC(C2)N3C/C=C/c2ccco2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: ZKNMMRNUKRDXJG-KSMVGCCESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for rat Dopamine transporter.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 464.56, ALogP 5.53, HBA 4, HBD 0, PSA 28.85, QED 0.42
Compound (SMILES): Fc1ccc(C(OCCN2CC3CCC(C2)N3C/C=C/c2cccnc2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: FRHKTHQUBSBQOL-VEELZWTKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for rat Dopamine transporter.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.58, ALogP 5.33, HBA 4, HBD 0, PSA 28.6, QED 0.42
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CCCN2CC3CC2CN3CCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: ZCXRWGUZVGTKQD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for rat Dopamine transporter.
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 426.6, ALogP 5.18, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): CN1CC2CC1CN2CCOC(c1ccc(F)cc1)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: XMJWJWGBUPVNJL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for rat Dopamine transporter.
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 358.43, ALogP 3.46, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): Fc1ccc(C(OCCN2CC3CC2CN3CCCc2ccccc2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: FBKYHGQTRSBVRA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for rat Dopamine transporter.
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 462.58, ALogP 5.46, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): O=C(O)C(=O)O.O=c1[nH]c2ccccc2c(=O)n1CCN1CCC(Cc2ccc(F)cc2)CC1
InChIKey: DPPOCOHXKLHCTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.45, ALogP 2.78, HBA 4, HBD 1, PSA 58.1, QED 0.74
Compound (SMILES): O=C(O)C(=O)O.O=c1[nH]c2ccccc2c(=O)n1CCN1CCC(C(O)c2ccccc2)CC1
InChIKey: ULQDXBRECIFZRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 2.14, HBA 5, HBD 2, PSA 78.33, QED 0.71
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: GWBNSQJWLUCHSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 297.37, ALogP 3.92, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): O=C(NCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccccc1.O=C(O)C(=O)O
InChIKey: UQTTXYBUSQEBMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 354.43, ALogP 3.15, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CN(CCCc1ccccc1)CCn1c(=O)[nH]c2ccccc2c1=O.O=C(O)C(=O)O
InChIKey: LLNJOZLNXCCEIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 337.42, ALogP 2.25, HBA 4, HBD 1, PSA 58.1, QED 0.72
Compound (SMILES): O=C(NCCN1CCC(C(=O)c2ccc(F)cc2)CC1)Nc1ccccc1.O=C(O)C(=O)O
InChIKey: DAWRVUKGJXQIKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.44, ALogP 3.54, HBA 3, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCCCCc2ccccc2)CC1
InChIKey: FVOGHVSCKJRWES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 353.48, ALogP 5.13, HBA 2, HBD 0, PSA 20.31, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCCc2ccccc2)CC1
InChIKey: CKPDJCROGUOUHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 325.43, ALogP 4.35, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(I)cc21.O=C(O)C(=O)O
InChIKey: AVZJOJWZRMWFIR-OZIFAFRSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against human cloned dopamine transporter using 40-80 pM [125I]RTI
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 432.13, ALogP 5.74, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CN(CC#CCN1CCCC1)C(=O)CCCCCCNC(=O)OC(C)(C)C.O=C(O)C(=O)O
InChIKey: NTTSCLHTHGXRAA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Muscarinic acetylcholine receptor binding affinity was determined using [3H]NMS for NG108-15 neuroblastoma cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 379.55, ALogP 3.02, HBA 4, HBD 1, PSA 61.88, QED 0.49
Compound (SMILES): CN(CC#CCN1CCCC1)C(=O)CCCCCCCNC(=O)OC(C)(C)C.O=C(O)C(=O)O
InChIKey: GLAHQGOSHONWMZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Muscarinic acetylcholine receptor binding affinity was determined using [3H]NMS for NG108-15 neuroblastoma cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 393.57, ALogP 3.41, HBA 4, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): CCOC(=O)C(=O)Oc1ccc(-c2c(C(=O)OCC)oc3cc(O)cc(O)c3c2=O)cc1.O=C(O)C(=O)O
InChIKey: QSBDWYBXHFPFES-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 442.38, ALogP 2.52, HBA 10, HBD 2, PSA 149.57, QED 0.34
Compound (SMILES): COc1cccc(OCCOCCCN2CCCC(C)C2)c1.O=C(O)C(=O)O
InChIKey: HJCGPYLVOVLOFN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfran from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 307.43, ALogP 3.21, HBA 4, HBD 0, PSA 30.93, QED 0.66
Compound (SMILES): COc1cccc(OCCOCCCN2CCC(C)CC2)c1.O=C(O)C(=O)O
InChIKey: XAKBGYKWRPSDCS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfran from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 307.43, ALogP 3.21, HBA 4, HBD 0, PSA 30.93, QED 0.66
Compound (SMILES): CC1CCCN(CCCOCCOc2ccc(C(C)(C)C)cc2)C1.O=C(O)C(=O)O
InChIKey: IIORKDPNAKETPB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfran from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 333.52, ALogP 4.5, HBA 3, HBD 0, PSA 21.7, QED 0.65
Compound (SMILES): COc1cccc(OCCCOCCCN2CCCC(C)C2)c1.O=C(O)C(=O)O
InChIKey: ZQNTXQURKUNJOU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfran from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 321.46, ALogP 3.6, HBA 4, HBD 0, PSA 30.93, QED 0.62
Compound (SMILES): COc1cccc(OCCCOCCCN2CCC(C)CC2)c1.O=C(O)C(=O)O
InChIKey: FTTRWTIAJOTYKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfran from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 321.46, ALogP 3.6, HBA 4, HBD 0, PSA 30.93, QED 0.62
Compound (SMILES): COc1cccc(OCCCOCCCN2CCCCCC2)c1.O=C(O)C(=O)O
InChIKey: OAVPLSUKNLATEQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfran from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 321.46, ALogP 3.75, HBA 4, HBD 0, PSA 30.93, QED 0.61
Compound (SMILES): CC1CCCN(CCCOCCCOc2ccc(Cl)cc2)C1.O=C(O)C(=O)O
InChIKey: OWDCWGXHJHFXMY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfran from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 325.88, ALogP 4.25, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): CC1CCN(CCCOCCCOc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIKey: DGXDKLFANMAOKZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfran from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 325.88, ALogP 4.25, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): CC1CCCCN(CCCOCCCOc2ccc(Cl)cc2)C1.O=C(O)C(=O)O
InChIKey: HMQDXHJZAVPGHW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfran from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 339.91, ALogP 4.64, HBA 3, HBD 0, PSA 21.7, QED 0.61
Compound (SMILES): CC1CCCN(CCCOCCCOc2ccc(C(C)(C)C)cc2)C1.O=C(O)C(=O)O
InChIKey: ABSJMJKJHLYCBE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfran from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 347.54, ALogP 4.89, HBA 3, HBD 0, PSA 21.7, QED 0.59
Compound (SMILES): CC1CCN(CCCOCCCOc2ccc(C(C)(C)C)cc2)CC1.O=C(O)C(=O)O
InChIKey: VDIHMKLLMCQQBL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfran from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 347.54, ALogP 4.89, HBA 3, HBD 0, PSA 21.7, QED 0.59