lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(C#Cc2cccnc2)cs1
InChIKey: NRBNGHCYDWUVLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inverse agonist activity at rat mGluR5 expressed in HEK293A cells coexpressing Gqalpha assessed as inhibition of quisqualic-induced D-myo-inositol 1 production by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 200.27, ALogP 2.25, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: TZYWCYJVHRLUCT-VABKMULXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Competitive inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured for 10 mins by fluorescence assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 475.63, ALogP 3.59, HBA 5, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
InChIKey: OZYPUQNRUYTZDI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human cytochrome P450 1A2 activity as caffeine N3 demethylation (500 uM)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.36, ALogP 3.01, HBA 5, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChIKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-M
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.54, ALogP 4.46, HBA 2, HBD 0, PSA 9.49, QED 0.73
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
InChIKey: FSVJFNAIGNNGKK-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 67100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 312.41, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CC(=O)OC1CC2CCCC1N2
InChIKey: HHXDJDWQQPSWHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity versus [3H]quinuclidinyl benzilate (antagonist) binding to Muscarinic acetylcholine receptor M1 in Rat Cerebral Cortical Membranes, (Kd=0.26 nM)
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 169.22, ALogP 0.83, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
InChIKey: VWQWXZAWFPZJDA-CGVGKPPMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.54, ALogP 2.2, HBA 7, HBD 3, PSA 138.2, QED 0.51
Compound (SMILES): CC(=O)OC(C)C[N+](C)(C)C
InChIKey: NZWOPGCLSHLLPA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibitory activity against [3H]-cyclic AMP accumulation in CHO transfected cells mediated by Muscarinic acetylcholine receptor M4
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 160.24, ALogP 0.64, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cncn1CCN1CCOCC1
InChIKey: MDJFHRLTPRPZLY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.24, ALogP 0.12, HBA 6, HBD 0, PSA 73.43, QED 0.54
Compound (SMILES): CCCC(C)(COC(N)=O)COC(N)=O
InChIKey: NPPQSCRMBWNHMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.25, ALogP 0.98, HBA 4, HBD 2, PSA 104.64, QED 0.69
Compound (SMILES): Cc1nc(C#Cc2cccnc2)cs1
InChIKey: NRBNGHCYDWUVLC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Competitive inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 20 mins by LC-MS/MS analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 200.27, ALogP 2.25, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: TZYWCYJVHRLUCT-VABKMULXSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Competitive inhibition of post-glutamyl peptide hydrolyzing activity of human 20S proteasome using Cbz-Leu-Leu-Glu-AMC as substrate measured for 10 mins by fluorescence assay
Measurement: Ki = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 475.63, ALogP 3.59, HBA 5, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
InChIKey: OZYPUQNRUYTZDI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory potential of human cytochrome P450 2C9 as Tolbutamide methylhydroxylation (100 uM)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.36, ALogP 3.01, HBA 5, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChIKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-M
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.54, ALogP 4.46, HBA 2, HBD 0, PSA 9.49, QED 0.73
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
InChIKey: FSVJFNAIGNNGKK-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CC(=O)OC1CC2CCCC1N2
InChIKey: HHXDJDWQQPSWHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to muscarinic receptors in membranes of CHO cells transfected with Muscarinic acetylcholine receptor M1
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 169.22, ALogP 0.83, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
InChIKey: VWQWXZAWFPZJDA-CGVGKPPMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.54, ALogP 2.2, HBA 7, HBD 3, PSA 138.2, QED 0.51
Compound (SMILES): CC(=O)OC(C)C[N+](C)(C)C
InChIKey: NZWOPGCLSHLLPA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibitory activity against stimulation of [3H]inositol monophosphate accumulation in [3H]inositol-labelled CHO transfected cells mediated by Muscarinic acetylcholine receptor M1
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 160.24, ALogP 0.64, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cncn1CCN1CCOCC1
InChIKey: MDJFHRLTPRPZLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.24, ALogP 0.12, HBA 6, HBD 0, PSA 73.43, QED 0.54
Compound (SMILES): CCCC(C)(COC(N)=O)COC(N)=O
InChIKey: NPPQSCRMBWNHMW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.25, ALogP 0.98, HBA 4, HBD 2, PSA 104.64, QED 0.69
Compound (SMILES): Cc1nc(C#Cc2cccnc2)cs1
InChIKey: NRBNGHCYDWUVLC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.27, ALogP 2.25, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: TZYWCYJVHRLUCT-VABKMULXSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Competitive inhibition of trypsin-like activity of human 20S proteasome using Boc-Leu-Arg-Arg-AMC as substrate measured for 10 mins by fluorescence assay
Measurement: Ki = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 475.63, ALogP 3.59, HBA 5, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
InChIKey: OZYPUQNRUYTZDI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human cytochrome P450 2C19 as S-mephenytoin-4-hydroxylation (100 uM)
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 440.36, ALogP 3.01, HBA 5, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChIKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-M
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.54, ALogP 4.46, HBA 2, HBD 0, PSA 9.49, QED 0.73
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
InChIKey: FSVJFNAIGNNGKK-UHFFFAOYSA-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 312.41, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CC(=O)OC1CC2CCCC1N2
InChIKey: HHXDJDWQQPSWHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to muscarinic receptors in membranes of CHO cells transfected with Muscarinic acetylcholine receptor M2
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 169.22, ALogP 0.83, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
InChIKey: VWQWXZAWFPZJDA-CGVGKPPMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.54, ALogP 2.2, HBA 7, HBD 3, PSA 138.2, QED 0.51
Compound (SMILES): CC(=O)OC(C)C[N+](C)(C)C
InChIKey: NZWOPGCLSHLLPA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibitory activity against stimulation of [3H]inositol monophosphate accumulation in [3H]inositol-labelled CHO transfected cells mediated by Muscarinic acetylcholine receptor M3
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 160.24, ALogP 0.64, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cncn1CCN1CCOCC1
InChIKey: MDJFHRLTPRPZLY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.24, ALogP 0.12, HBA 6, HBD 0, PSA 73.43, QED 0.54
Compound (SMILES): CCCC(C)(COC(N)=O)COC(N)=O
InChIKey: NPPQSCRMBWNHMW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.25, ALogP 0.98, HBA 4, HBD 2, PSA 104.64, QED 0.69
Compound (SMILES): Cc1nc(C#Cc2cccnc2)cs1
InChIKey: NRBNGHCYDWUVLC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 60700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 200.27, ALogP 2.25, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: TZYWCYJVHRLUCT-VABKMULXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of beta5 subunit of 20S proteasome in human erythrocytes using Suc-LLVY-MCA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence spectrophotometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 475.63, ALogP 3.59, HBA 5, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
InChIKey: OZYPUQNRUYTZDI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human cytochrome P450 2D6 as bufuralol 1''-hydroxylation (10 uM)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 440.36, ALogP 3.01, HBA 5, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: TP_TRANSPORTER: inhibition of Calcein-AM efflux in Mdr1a-expressing LLC-PK1 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChIKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.54, ALogP 4.46, HBA 2, HBD 0, PSA 9.49, QED 0.73
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
InChIKey: FSVJFNAIGNNGKK-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CC(=O)OC1CC2CCCC1N2
InChIKey: HHXDJDWQQPSWHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to muscarinic receptors in membranes of CHO cells transfected with Muscarinic acetylcholine receptor M3
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 169.22, ALogP 0.83, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
InChIKey: VWQWXZAWFPZJDA-CGVGKPPMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.54, ALogP 2.2, HBA 7, HBD 3, PSA 138.2, QED 0.51
Compound (SMILES): CC(=O)OC(C)C[N+](C)(C)C
InChIKey: NZWOPGCLSHLLPA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to muscarinic receptors in membranes of CHO cells transfected with Muscarinic acetylcholine receptor M2
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 160.24, ALogP 0.64, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cncn1CCN1CCOCC1
InChIKey: MDJFHRLTPRPZLY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.24, ALogP 0.12, HBA 6, HBD 0, PSA 73.43, QED 0.54
Compound (SMILES): CCCC(C)(COC(N)=O)COC(N)=O
InChIKey: NPPQSCRMBWNHMW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.25, ALogP 0.98, HBA 4, HBD 2, PSA 104.64, QED 0.69
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: TZYWCYJVHRLUCT-VABKMULXSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of beta2 subunit of 20S proteasome in human erythrocytes using Boc-LRR-MCA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence spectrophotometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 475.63, ALogP 3.59, HBA 5, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
InChIKey: OZYPUQNRUYTZDI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human cytochrome P450 3A4 as total cyclosporin oxidation (1 uM)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 440.36, ALogP 3.01, HBA 5, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: TP_TRANSPORTER: inhibition of Calcein-AM efflux in Mdr1b-expressing LLC-PK1 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChIKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-M
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.54, ALogP 4.46, HBA 2, HBD 0, PSA 9.49, QED 0.73
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
InChIKey: FSVJFNAIGNNGKK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CC(=O)OC1CC2CCCC1N2
InChIKey: HHXDJDWQQPSWHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to muscarinic receptors in membranes of CHO cells transfected with Muscarinic acetylcholine receptor M4
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 169.22, ALogP 0.83, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
InChIKey: VWQWXZAWFPZJDA-CGVGKPPMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.54, ALogP 2.2, HBA 7, HBD 3, PSA 138.2, QED 0.51
Compound (SMILES): CC(=O)OC(C)C[N+](C)(C)C
InChIKey: NZWOPGCLSHLLPA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to muscarinic receptors in membranes of CHO cells transfected with Muscarinic acetylcholine receptor M4
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 160.24, ALogP 0.64, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cncn1CCN1CCOCC1
InChIKey: MDJFHRLTPRPZLY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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 226.24, ALogP 0.12, HBA 6, HBD 0, PSA 73.43, QED 0.54
Compound (SMILES): CCCC(C)(COC(N)=O)COC(N)=O
InChIKey: NPPQSCRMBWNHMW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.25, ALogP 0.98, HBA 4, HBD 2, PSA 104.64, QED 0.69
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: TZYWCYJVHRLUCT-VABKMULXSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of beta1 subunit of 20S proteasome in human erythrocytes using Z-LLE-MCA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence spectrophotometeric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.63, ALogP 3.59, HBA 5, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Daunorubicin transport in G185 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChIKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-M
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.54, ALogP 4.46, HBA 2, HBD 0, PSA 9.49, QED 0.73
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
InChIKey: FSVJFNAIGNNGKK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.41, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CC(=O)OC1CC2CCCC1N2
InChIKey: HHXDJDWQQPSWHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against [3H]quinuclidinyl Benzilate binding to Muscarinic acetylcholine receptor M2 in the absence of GTP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 169.22, ALogP 0.83, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
InChIKey: VWQWXZAWFPZJDA-CGVGKPPMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.54, ALogP 2.2, HBA 7, HBD 3, PSA 138.2, QED 0.51
Compound (SMILES): CC(=O)OC(C)C[N+](C)(C)C
InChIKey: NZWOPGCLSHLLPA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against [3H]quinuclidinyl Benzilate binding to Muscarinic acetylcholine receptor M2 in the absence of GTP
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 160.24, ALogP 0.64, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cncn1CCN1CCOCC1
InChIKey: MDJFHRLTPRPZLY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.24, ALogP 0.12, HBA 6, HBD 0, PSA 73.43, QED 0.54
Compound (SMILES): CCCC(C)(COC(N)=O)COC(N)=O
InChIKey: NPPQSCRMBWNHMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.25, ALogP 0.98, HBA 4, HBD 2, PSA 104.64, QED 0.69
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: TZYWCYJVHRLUCT-VABKMULXSA-N
Target: Calpain-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O14815
Assay: Inhibition of human recombinant mini-CAPN9 pre-incubated for 10 mins before calpain FRET peptide 5-FAM /QXL520 substrate addition by FLIPR assay
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 475.63, ALogP 3.59, HBA 5, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Calcein-AM efflux in MDR1-expressing LLC-PK1 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChIKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-M
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.54, ALogP 4.46, HBA 2, HBD 0, PSA 9.49, QED 0.73
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
InChIKey: FSVJFNAIGNNGKK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CC(=O)OC1CC2CCCC1N2
InChIKey: HHXDJDWQQPSWHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against [3H]quinuclidinyl Benzilate binding to Muscarinic acetylcholine receptor M2 in the presence of GTP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 169.22, ALogP 0.83, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
InChIKey: VWQWXZAWFPZJDA-CGVGKPPMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.54, ALogP 2.2, HBA 7, HBD 3, PSA 138.2, QED 0.51
Compound (SMILES): CC(=O)OC(C)C[N+](C)(C)C
InChIKey: NZWOPGCLSHLLPA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against [3H]quinuclidinyl Benzilate binding to Muscarinic acetylcholine receptor M2 in the presence of GTP
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 160.24, ALogP 0.64, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cncn1CCN1CCOCC1
InChIKey: MDJFHRLTPRPZLY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 226.24, ALogP 0.12, HBA 6, HBD 0, PSA 73.43, QED 0.54
Compound (SMILES): CCCC(C)(COC(N)=O)COC(N)=O
InChIKey: NPPQSCRMBWNHMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.25, ALogP 0.98, HBA 4, HBD 2, PSA 104.64, QED 0.69
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: TZYWCYJVHRLUCT-VABKMULXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate by fluorometric method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 475.63, ALogP 3.59, HBA 5, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of LDS-751 efflux in NIH-3T3-G185 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChIKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-M
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNase 1 (unknown origin) using (FAM)-labeled dsDNA as substrate
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 372.54, ALogP 4.46, HBA 2, HBD 0, PSA 9.49, QED 0.73
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
InChIKey: FSVJFNAIGNNGKK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
InChIKey: VWQWXZAWFPZJDA-CGVGKPPMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.54, ALogP 2.2, HBA 7, HBD 3, PSA 138.2, QED 0.51
Compound (SMILES): CC(=O)OC(C)C[N+](C)(C)C
InChIKey: NZWOPGCLSHLLPA-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 160.24, ALogP 0.64, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cncn1CCN1CCOCC1
InChIKey: MDJFHRLTPRPZLY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.24, ALogP 0.12, HBA 6, HBD 0, PSA 73.43, QED 0.54
Compound (SMILES): CCCC(C)(COC(N)=O)COC(N)=O
InChIKey: NPPQSCRMBWNHMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.25, ALogP 0.98, HBA 4, HBD 2, PSA 104.64, QED 0.69
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: TZYWCYJVHRLUCT-VABKMULXSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20s immunoproteasome beta2 trypsin-like activity in human spleen using Boc-Leu-Arg-Arg-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 475.63, ALogP 3.59, HBA 5, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase cyp51A (SINGLE PROTEIN), Neosartorya fumigata (strain ATCC MYA-4609 / Af293 / CBS 101355 / FGSCA1100) (Aspergillus fumigatus)
UniProt: Q4WNT5
Assay: Binding affinity to Aspergillus fumigatus AF293 sterol 14-alpha demethylase isoenzyme A expressed in Escherichia coli
Measurement: Kd = 1010 nM (pChEMBL 6)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChIKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-M
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.54, ALogP 4.46, HBA 2, HBD 0, PSA 9.49, QED 0.73
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
InChIKey: FSVJFNAIGNNGKK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
InChIKey: VWQWXZAWFPZJDA-CGVGKPPMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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 462.54, ALogP 2.2, HBA 7, HBD 3, PSA 138.2, QED 0.51
Compound (SMILES): CC(=O)OC(C)C[N+](C)(C)C
InChIKey: NZWOPGCLSHLLPA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 160.24, ALogP 0.64, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cncn1CCN1CCOCC1
InChIKey: MDJFHRLTPRPZLY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.24, ALogP 0.12, HBA 6, HBD 0, PSA 73.43, QED 0.54
Compound (SMILES): CCCC(C)(COC(N)=O)COC(N)=O
InChIKey: NPPQSCRMBWNHMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.25, ALogP 0.98, HBA 4, HBD 2, PSA 104.64, QED 0.69
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: TZYWCYJVHRLUCT-VABKMULXSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20s constitutive proteasome beta2 trypsin-like activity in human erythrocytes using Boc-Leu-Arg-Arg-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 475.63, ALogP 3.59, HBA 5, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-UHFFFAOYSA-N
Target: 14-alpha sterol demethylase (SINGLE PROTEIN), Neosartorya fumigata (Aspergillus fumigatus)
UniProt: Q96W81
Assay: Binding affinity to Aspergillus fumigatus AF293 sterol 14-alpha demethylase isoenzyme B expressed in Escherichia coli assessed as tight binding affinity constant
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChIKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-M
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 372.54, ALogP 4.46, HBA 2, HBD 0, PSA 9.49, QED 0.73
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
InChIKey: FSVJFNAIGNNGKK-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
InChIKey: VWQWXZAWFPZJDA-CGVGKPPMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.54, ALogP 2.2, HBA 7, HBD 3, PSA 138.2, QED 0.51
Compound (SMILES): CC(=O)OC(C)C[N+](C)(C)C
InChIKey: NZWOPGCLSHLLPA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2215.3 nM (pChEMBL 5.659999847412109)
Descriptors: MW 160.24, ALogP 0.64, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cncn1CCN1CCOCC1
InChIKey: MDJFHRLTPRPZLY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.24, ALogP 0.12, HBA 6, HBD 0, PSA 73.43, QED 0.54
Compound (SMILES): CCCC(C)(COC(N)=O)COC(N)=O
InChIKey: NPPQSCRMBWNHMW-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 218.25, ALogP 0.98, HBA 4, HBD 2, PSA 104.64, QED 0.69
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: TZYWCYJVHRLUCT-VABKMULXSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20s constitutive proteasome beta1 caspase-like activity in human erythrocytes using Z-Leu-Leu-Glu-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 475.63, ALogP 3.59, HBA 5, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChIKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-M
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 372.54, ALogP 4.46, HBA 2, HBD 0, PSA 9.49, QED 0.73
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
InChIKey: FSVJFNAIGNNGKK-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 312.41, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
InChIKey: VWQWXZAWFPZJDA-CGVGKPPMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 462.54, ALogP 2.2, HBA 7, HBD 3, PSA 138.2, QED 0.51
Compound (SMILES): CC(=O)OC(C)C[N+](C)(C)C
InChIKey: NZWOPGCLSHLLPA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 160.24, ALogP 0.64, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cncn1CCN1CCOCC1
InChIKey: MDJFHRLTPRPZLY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.24, ALogP 0.12, HBA 6, HBD 0, PSA 73.43, QED 0.54
Compound (SMILES): CCCC(C)(COC(N)=O)COC(N)=O
InChIKey: NPPQSCRMBWNHMW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.25, ALogP 0.98, HBA 4, HBD 2, PSA 104.64, QED 0.69