lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
InChIKey: YECBIJXISLIIDS-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 285.39, ALogP 2.66, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JUQLTPCYUFPYKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was evaluated in vitro by displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor on rat cortical membrane
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 477.58, ALogP 5.48, HBA 5, HBD 0, PSA 37.61, QED 0.38
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: GZKLJWGUPQBVJQ-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.95, ALogP 4.63, HBA 3, HBD 1, PSA 40.51, QED 0.63
Compound (SMILES): NCCCC(=O)O
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1/human GAT3 chimera B expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 103.12, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: JJCFRYNCJDLXIK-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 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 287.41, ALogP 4.7, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: RNLQIBCLLYYYFJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1468 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 187.2, ALogP 1.02, HBA 3, HBD 2, PSA 71.77, QED 0.7
Compound (SMILES): CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
InChIKey: UVTNFZQICZKOEM-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 339.48, ALogP 3.36, HBA 3, HBD 1, PSA 59.22, QED 0.8
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3
InChIKey: INVGWHRKADIJHF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
InChIKey: GIXWDMTZECRIJT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.35, ALogP 2.45, HBA 6, HBD 5, PSA 169.43, QED 0.45
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIKey: WAEXFXRVDQXREF-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 264.32, ALogP 2.47, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-QEQCGCAPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
InChIKey: PPTYJKAXVCCBDU-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.29, ALogP 2.55, HBA 4, HBD 0, PSA 75.81, QED 0.63
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: AKPLHCDWDRPJGD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.72, ALogP 3.13, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CC(C)c1cccc(C(C)C)c1O
InChIKey: OLBCVFGFOZPWHH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 178.27, ALogP 3.64, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0W2
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 50 uM) in OCT2-expressing MDCK cells
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1
InChIKey: INDBQLZJXZLFIT-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
InChIKey: YECBIJXISLIIDS-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 285.39, ALogP 2.66, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JUQLTPCYUFPYKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]ketanserin as radioligand
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 477.58, ALogP 5.48, HBA 5, HBD 0, PSA 37.61, QED 0.38
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: GZKLJWGUPQBVJQ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.95, ALogP 4.63, HBA 3, HBD 1, PSA 40.51, QED 0.63
Compound (SMILES): NCCCC(=O)O
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1/human GAT3 chimera B expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 103.12, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: JJCFRYNCJDLXIK-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 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 287.41, ALogP 4.7, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: RNLQIBCLLYYYFJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 187.2, ALogP 1.02, HBA 3, HBD 2, PSA 71.77, QED 0.7
Compound (SMILES): CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
InChIKey: UVTNFZQICZKOEM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.48, ALogP 3.36, HBA 3, HBD 1, PSA 59.22, QED 0.8
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3
InChIKey: INVGWHRKADIJHF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
InChIKey: GIXWDMTZECRIJT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.35, ALogP 2.45, HBA 6, HBD 5, PSA 169.43, QED 0.45
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIKey: WAEXFXRVDQXREF-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 264.32, ALogP 2.47, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-QEQCGCAPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
InChIKey: PPTYJKAXVCCBDU-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.29, ALogP 2.55, HBA 4, HBD 0, PSA 75.81, QED 0.63
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: AKPLHCDWDRPJGD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.72, ALogP 3.13, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CC(C)c1cccc(C(C)C)c1O
InChIKey: OLBCVFGFOZPWHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 178.27, ALogP 3.64, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from histamine H1 receptor (unknown origin)
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1
InChIKey: INDBQLZJXZLFIT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 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 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
InChIKey: YECBIJXISLIIDS-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 285.39, ALogP 2.66, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JUQLTPCYUFPYKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 477.58, ALogP 5.48, HBA 5, HBD 0, PSA 37.61, QED 0.38
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: GZKLJWGUPQBVJQ-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.95, ALogP 4.63, HBA 3, HBD 1, PSA 40.51, QED 0.63
Compound (SMILES): NCCCC(=O)O
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1/human GAT3 chimera D expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 103.12, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: JJCFRYNCJDLXIK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 13652.7 nM (pChEMBL 4.869999885559082)
Descriptors: MW 287.41, ALogP 4.7, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: RNLQIBCLLYYYFJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 187.2, ALogP 1.02, HBA 3, HBD 2, PSA 71.77, QED 0.7
Compound (SMILES): CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
InChIKey: UVTNFZQICZKOEM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.48, ALogP 3.36, HBA 3, HBD 1, PSA 59.22, QED 0.8
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3
InChIKey: INVGWHRKADIJHF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
InChIKey: GIXWDMTZECRIJT-UHFFFAOYSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.35, ALogP 2.45, HBA 6, HBD 5, PSA 169.43, QED 0.45
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIKey: WAEXFXRVDQXREF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 264.32, ALogP 2.47, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-QEQCGCAPSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human ADRB3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
InChIKey: PPTYJKAXVCCBDU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.29, ALogP 2.55, HBA 4, HBD 0, PSA 75.81, QED 0.63
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: AKPLHCDWDRPJGD-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.72, ALogP 3.13, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CC(C)c1cccc(C(C)C)c1O
InChIKey: OLBCVFGFOZPWHH-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 178.27, ALogP 3.64, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from histamine H1 receptor (unknown origin)
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1
InChIKey: INDBQLZJXZLFIT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
InChIKey: YECBIJXISLIIDS-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 285.39, ALogP 2.66, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JUQLTPCYUFPYKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding constant against 5-hydroxytryptamine 1A receptor (in vitro)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 477.58, ALogP 5.48, HBA 5, HBD 0, PSA 37.61, QED 0.38
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: GZKLJWGUPQBVJQ-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 440.95, ALogP 4.63, HBA 3, HBD 1, PSA 40.51, QED 0.63
Compound (SMILES): NCCCC(=O)O
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1/human GAT3 chimera D expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 103.12, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: JJCFRYNCJDLXIK-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 287.41, ALogP 4.7, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: RNLQIBCLLYYYFJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 187.2, ALogP 1.02, HBA 3, HBD 2, PSA 71.77, QED 0.7
Compound (SMILES): CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
InChIKey: UVTNFZQICZKOEM-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 339.48, ALogP 3.36, HBA 3, HBD 1, PSA 59.22, QED 0.8
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3
InChIKey: INVGWHRKADIJHF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
InChIKey: GIXWDMTZECRIJT-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  1930 nM (pChEMBL 5.714000225067139)
Descriptors: MW 422.35, ALogP 2.45, HBA 6, HBD 5, PSA 169.43, QED 0.45
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIKey: WAEXFXRVDQXREF-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 264.32, ALogP 2.47, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-QEQCGCAPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
InChIKey: PPTYJKAXVCCBDU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.29, ALogP 2.55, HBA 4, HBD 0, PSA 75.81, QED 0.63
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: AKPLHCDWDRPJGD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.72, ALogP 3.13, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CC(C)c1cccc(C(C)C)c1O
InChIKey: OLBCVFGFOZPWHH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 178.27, ALogP 3.64, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-UHFFFAOYSA-N
Target: Chloroquine resistance transporter (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N623
Assay: Inhibition of chloroquine-resistant Plasmodium falciparum Dd2 CRT expressed in Xenopus laevis oocytes plasma membrane assessed as reduction of [3H]-chloroquine transportation after 1 to 2 hrs
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1
InChIKey: INDBQLZJXZLFIT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
InChIKey: YECBIJXISLIIDS-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 285.39, ALogP 2.66, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JUQLTPCYUFPYKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding constant against dopamine receptor D2 (in vitro)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 477.58, ALogP 5.48, HBA 5, HBD 0, PSA 37.61, QED 0.38
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: GZKLJWGUPQBVJQ-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 440.95, ALogP 4.63, HBA 3, HBD 1, PSA 40.51, QED 0.63
Compound (SMILES): NCCCC(=O)O
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GTA 1 receptor
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 103.12, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: JJCFRYNCJDLXIK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.41, ALogP 4.7, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: RNLQIBCLLYYYFJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 187.2, ALogP 1.02, HBA 3, HBD 2, PSA 71.77, QED 0.7
Compound (SMILES): CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
InChIKey: UVTNFZQICZKOEM-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 339.48, ALogP 3.36, HBA 3, HBD 1, PSA 59.22, QED 0.8
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3
InChIKey: INVGWHRKADIJHF-UHFFFAOYSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn6) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 = 24165 nM (pChEMBL 4.619999885559082)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
InChIKey: GIXWDMTZECRIJT-UHFFFAOYSA-N
Target: DNA-3-methyladenine glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P29372
Assay: Inhibition of human purified MPG pre-incubated with compound for 10 mins followed by addition of 1,N6 ethenoadenine containing 32P-labeled duplex oligonucleotide substrates by gel-based excision activity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.35, ALogP 2.45, HBA 6, HBD 5, PSA 169.43, QED 0.45
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIKey: WAEXFXRVDQXREF-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 264.32, ALogP 2.47, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-QEQCGCAPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
InChIKey: PPTYJKAXVCCBDU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.29, ALogP 2.55, HBA 4, HBD 0, PSA 75.81, QED 0.63
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: AKPLHCDWDRPJGD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.72, ALogP 3.13, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CC(C)c1cccc(C(C)C)c1O
InChIKey: OLBCVFGFOZPWHH-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 178.27, ALogP 3.64, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-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 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1
InChIKey: INDBQLZJXZLFIT-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 (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
InChIKey: YECBIJXISLIIDS-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 285.39, ALogP 2.66, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JUQLTPCYUFPYKE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding constant against histamine H1 receptor (in vitro)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 477.58, ALogP 5.48, HBA 5, HBD 0, PSA 37.61, QED 0.38
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: GZKLJWGUPQBVJQ-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.95, ALogP 4.63, HBA 3, HBD 1, PSA 40.51, QED 0.63
Compound (SMILES): NCCCC(=O)O
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GTA 3 receptor
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 103.12, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: JJCFRYNCJDLXIK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.41, ALogP 4.7, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
InChIKey: UVTNFZQICZKOEM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.48, ALogP 3.36, HBA 3, HBD 1, PSA 59.22, QED 0.8
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3
InChIKey: INVGWHRKADIJHF-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGC6
Assay: Inhibition of RGS17 (unknown origin) GAP activity in presence of GTP by malachite green dye based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
InChIKey: GIXWDMTZECRIJT-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of Atg4B (unknown origin) using YFP-LC3B-EmGFP as substrate after 40 mins by FRET-based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 422.35, ALogP 2.45, HBA 6, HBD 5, PSA 169.43, QED 0.45
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIKey: WAEXFXRVDQXREF-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 264.32, ALogP 2.47, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-QEQCGCAPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
InChIKey: PPTYJKAXVCCBDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist 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 313.29, ALogP 2.55, HBA 4, HBD 0, PSA 75.81, QED 0.63
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: AKPLHCDWDRPJGD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.72, ALogP 3.13, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CC(C)c1cccc(C(C)C)c1O
InChIKey: OLBCVFGFOZPWHH-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 178.27, ALogP 3.64, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1
InChIKey: INDBQLZJXZLFIT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar 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 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
InChIKey: YECBIJXISLIIDS-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 285.39, ALogP 2.66, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JUQLTPCYUFPYKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 477.58, ALogP 5.48, HBA 5, HBD 0, PSA 37.61, QED 0.38
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: GZKLJWGUPQBVJQ-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 440.95, ALogP 4.63, HBA 3, HBD 1, PSA 40.51, QED 0.63
Compound (SMILES): NCCCC(=O)O
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GTA4 receptor
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 103.12, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: JJCFRYNCJDLXIK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2280.9 nM (pChEMBL 5.639999866485596)
Descriptors: MW 287.41, ALogP 4.7, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: RNLQIBCLLYYYFJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 187.2, ALogP 1.02, HBA 3, HBD 2, PSA 71.77, QED 0.7
Compound (SMILES): CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
InChIKey: UVTNFZQICZKOEM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.48, ALogP 3.36, HBA 3, HBD 1, PSA 59.22, QED 0.8
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3
InChIKey: INVGWHRKADIJHF-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGC6
Assay: Binding affinity to RGS17 (unknown origin) by ITC method
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
InChIKey: GIXWDMTZECRIJT-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of human recombinant GST-tagged Atg4B expressed in Escherichia coli using LC3B-GST as substrate after 6 mins by SDS-PAGE assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 422.35, ALogP 2.45, HBA 6, HBD 5, PSA 169.43, QED 0.45
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIKey: WAEXFXRVDQXREF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 264.32, ALogP 2.47, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-QEQCGCAPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82