lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)nc1
InChIKey: DUZKXKAAUHDBQA-CAUKCHDASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN-35,428 from human DAT expressed in HEK cell membranes
Measurement: Ki = 1558 nM (pChEMBL 5.809999942779541)
Descriptors: MW 266.39, ALogP 2.36, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2ccccc2)nc1C
InChIKey: QBCSKDDXCWSUIG-OQLLNIDSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.36, ALogP 3.07, HBA 6, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR in rat brain after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): C1C2C3CC4C2C2C1C3[C@H](NCC13C5C6C7C5C1C7C63)C42
InChIKey: CHZUEGVOEFMIJH-ZKRSMWHSSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 277.41, ALogP 2.09, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)cc1
InChIKey: KBAKPEFQDPCCTP-RAOGCBAWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of adrenergic alpha1A receptor (unknown origin) by PDSP assay
Measurement: Ki = 6085 nM (pChEMBL 5.21999979019165)
Descriptors: MW 265.4, ALogP 2.97, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2ccccc2)nc1C
InChIKey: QBCSKDDXCWSUIG-OQLLNIDSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.36, ALogP 3.07, HBA 6, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): C1C2C3CC4C2C2C1C3[C@H](NCC13C5C6C7C5C1C7C63)C42
InChIKey: CHZUEGVOEFMIJH-ZKRSMWHSSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of adrenergic alpha2B receptor (unknown origin) by PDSP assay
Measurement: Ki = 1005 nM (pChEMBL 6)
Descriptors: MW 277.41, ALogP 2.09, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)cc1
InChIKey: KBAKPEFQDPCCTP-RAOGCBAWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN-35,428 from human DAT expressed in HEK cell membranes
Measurement: Ki = 2016 nM (pChEMBL 5.699999809265137)
Descriptors: MW 265.4, ALogP 2.97, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2ccccc2)nc1C
InChIKey: QBCSKDDXCWSUIG-OQLLNIDSSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.36, ALogP 3.07, HBA 6, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human recombinant muscarinic M5 receptor expressed in CHO cells after 90 mins by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): C1C2C3CC4C2C2C1C3[C@H](NCC13C5C6C7C5C1C7C63)C42
InChIKey: CHZUEGVOEFMIJH-ZKRSMWHSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN-35,428 from human DAT expressed in HEK cell membranes
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 277.41, ALogP 2.09, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human recombinant muscarinic M4 receptor expressed in CHO cells after 90 mins by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human recombinant muscarinic M3 receptor expressed in CHO cells after 90 mins by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human recombinant muscarinic M2 receptor expressed in CHO cells after 90 mins by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human recombinant muscarinic M1 receptor expressed in CHO cells after 90 mins by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor (unknown origin) expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant sodium-dependent dopamine transporter expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human recombinant dopamine D5 receptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from dopamine D3 receptor (unknown origin) after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [[3H]N-methylspiperone from human recombinant dopamine D2 receptor expressed in human fibroblasts after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human recombinant dopamine D1 receptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to human recombinant beta3-adrenoceptor expressed in HEK cells after 90 mins by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human recombinant beta2-adrenoceptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to human recombinant beta1-adrenoceptor expressed in CHO cells after 90 mins by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]Prazosin from human recombinant alpha1D-adrenoceptor after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]Prazosin from human recombinant alpha1B-adrenoceptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]Prazosin from human recombinant alpha1A-adrenoceptor after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]-epibatidine from human alpha4beta2 nAChR transfected in HEK293 cells by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta2 nAChR transfected in HEK293 cells by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha2beta4 nAChR transfected in HEK293 cells by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-epibatidine from human alpha2beta2 nAChR transfected in HEK293 cells by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [[3H]GR113808 from human recombinant 5-HT4 receptor after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1E receptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from human recombinant 5-HT1B receptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]Way100635 from human recombinant 5-HT1A receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]Pentazocine from guinea pig sigma1 receptor after 90 mins by scintillation counting analysis
Measurement: Ki = 6146 nM (pChEMBL 5.210000038146973)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from dopamine D4 receptor (unknown origin) after 90 mins by scintillation counting analysis
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]Rauwolscine from human recombinant alpha2C-adrenoceptor expressed in MDCK cells after 90 mins by scintillation counting analysis
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]Rauwolscine from human recombinant alpha2B-adrenoceptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]Rauwolscine from human recombinant alpha2A-adrenoceptor expressed in MDCK cells after 90 mins by scintillation counting analysis
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5-HT5A receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human 5-HT3 receptor expressed in African green monkey COS cells after 90 mins by scintillation counting analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant 5-HT2C receptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5-HT2A receptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki = 1322 nM (pChEMBL 5.880000114440918)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human recombinant 5-HT1D receptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5-HT3A receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from 5-HT3 receptor (unknown origin) expressed in mouse/rat NG108-15 cells after 30 mins by by liquid scintillation counting analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: HQCNWRHVWCQLLQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 437.53, ALogP 4.22, HBA 5, HBD 0, PSA 75.01, QED 0.35
Compound (SMILES): CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccccc2)cc1
InChIKey: SHIOBPJQDMLVCL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 46190 nM (pChEMBL 4.329999923706055)
Descriptors: MW 316.36, ALogP 2.28, HBA 4, HBD 0, PSA 71.77, QED 0.37
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccccc1)[n+]1ccc(N(C)C)cc1
InChIKey: YBOYCJCPUIMTJI-SAPNQHFASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 30940 nM (pChEMBL 4.510000228881836)
Descriptors: MW 363.42, ALogP 2.32, HBA 5, HBD 0, PSA 74.28, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)[C-](C=C(C#N)C#N)[n+]2ccc(N(C)C)cc2)cc1
InChIKey: NGZMHIXITFUAIC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 14470 nM (pChEMBL 4.840000152587891)
Descriptors: MW 330.39, ALogP 2.59, HBA 4, HBD 0, PSA 71.77, QED 0.37
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(C)cc1)[n+]1ccc(N(C)C)cc1
InChIKey: CJXBKAMIIWZXKW-NBVRZTHBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 43640 nM (pChEMBL 4.360000133514404)
Descriptors: MW 377.44, ALogP 2.62, HBA 5, HBD 0, PSA 74.28, QED 0.19
Compound (SMILES): CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccc(F)cc2)cc1
InChIKey: LQMZFQCJDKYOPE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 23570 nM (pChEMBL 4.630000114440918)
Descriptors: MW 334.35, ALogP 2.42, HBA 4, HBD 0, PSA 71.77, QED 0.36
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(F)cc1)[n+]1ccc(N(C)C)cc1
InChIKey: MBYMTFFFHIJRTK-DTQAZKPQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 62300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 381.41, ALogP 2.46, HBA 5, HBD 0, PSA 74.28, QED 0.18
Compound (SMILES): CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccc(Cl)cc2)cc1
InChIKey: MOXPCRBYYVXJAH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 12490 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.81, ALogP 2.93, HBA 4, HBD 0, PSA 71.77, QED 0.36
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(Cl)cc1)[n+]1ccc(N(C)C)cc1
InChIKey: RCIOCNZPAMQJPT-DTQAZKPQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 31890 nM (pChEMBL 4.5)
Descriptors: MW 397.86, ALogP 2.97, HBA 5, HBD 0, PSA 74.28, QED 0.18
Compound (SMILES): CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccc(Br)cc2)cc1
InChIKey: FXAFWMGCEFEFJL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 19690 nM (pChEMBL 4.710000038146973)
Descriptors: MW 395.26, ALogP 3.04, HBA 4, HBD 0, PSA 71.77, QED 0.34
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(Br)cc1)[n+]1ccc(N(C)C)cc1
InChIKey: JJVMBBUKNUEALG-DTQAZKPQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 36370 nM (pChEMBL 4.440000057220459)
Descriptors: MW 442.31, ALogP 3.08, HBA 5, HBD 0, PSA 74.28, QED 0.16
Compound (SMILES): CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccc(C#N)cc2)cc1
InChIKey: VWODMHHUZMXACY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 23850 nM (pChEMBL 4.619999885559082)
Descriptors: MW 341.37, ALogP 2.15, HBA 5, HBD 0, PSA 95.56, QED 0.36
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(C#N)cc1)[n+]1ccc(N(C)C)cc1
InChIKey: KPLSLQXSQNYXTC-QGOAFFKASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 46190 nM (pChEMBL 4.329999923706055)
Descriptors: MW 388.43, ALogP 2.19, HBA 6, HBD 0, PSA 98.07, QED 0.18
Compound (SMILES): COc1ccc(C(=O)[C-](C=C(C#N)C#N)[n+]2ccc(N(C)C)cc2)cc1
InChIKey: GBVMYVPVBGFSGW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 22190 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.39, ALogP 2.29, HBA 5, HBD 0, PSA 81, QED 0.35
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(OC)cc1)[n+]1ccc(N(C)C)cc1
InChIKey: FJMSUYRFFFPJMK-SAPNQHFASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 62670 nM (pChEMBL 4.199999809265137)
Descriptors: MW 393.44, ALogP 2.32, HBA 6, HBD 0, PSA 83.51, QED 0.17
Compound (SMILES): CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZAFBVNGLXFNXBB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 28230 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.36, ALogP 2.18, HBA 6, HBD 0, PSA 114.91, QED 0.19
Compound (SMILES): COc1cc(C(=O)[C-](C=C(C#N)C#N)[n+]2ccc(N(C)C)cc2)cc(OC)c1OC
InChIKey: CHRMVZRCERMFSR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 15560 nM (pChEMBL 4.809999942779541)
Descriptors: MW 406.44, ALogP 2.3, HBA 7, HBD 0, PSA 99.46, QED 0.29
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1cc(OC)c(OC)c(OC)c1)[n+]1ccc(N(C)C)cc1
InChIKey: FUVFSGJZFRTNGL-SFQUDFHCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 453.5, ALogP 2.34, HBA 8, HBD 0, PSA 101.97, QED 0.13
Compound (SMILES): CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIKey: WNPQTYSAFGYSGP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 25850 nM (pChEMBL 4.590000152587891)
Descriptors: MW 387.4, ALogP 1.61, HBA 6, HBD 1, PSA 110.1, QED 0.36
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc2c(c1)NC(=O)CO2)[n+]1ccc(N(C)C)cc1
InChIKey: IQZLGJNQTDLYEY-FOWTUZBSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 55220 nM (pChEMBL 4.260000228881836)
Descriptors: MW 434.45, ALogP 1.65, HBA 7, HBD 1, PSA 112.61, QED 0.18
Compound (SMILES): COc1ccc(C(=O)[C-](C=C(C#N)C#N)[n+]2ccc(OC)cc2)cc1
InChIKey: ZYDPBLDVQZKBSZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 27340 nM (pChEMBL 4.559999942779541)
Descriptors: MW 333.35, ALogP 2.23, HBA 5, HBD 0, PSA 86.99, QED 0.35
Compound (SMILES): COc1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: SDTWYKJPNMYMIV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 31360 nM (pChEMBL 4.5)
Descriptors: MW 363.37, ALogP 2.24, HBA 6, HBD 0, PSA 96.22, QED 0.32
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(OC)c(OC)c1)[n+]1ccc(OC)cc1
InChIKey: OPRIZQYFPOFVCC-FOWTUZBSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 20840 nM (pChEMBL 4.679999828338623)
Descriptors: MW 410.43, ALogP 2.28, HBA 7, HBD 0, PSA 98.73, QED 0.16
Compound (SMILES): COc1ccc(C(=O)[C-](C=C(C#N)C#N)[n+]2cc(C)cc(C)c2)cc1
InChIKey: WTLGNRJIDSWCCY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 27390 nM (pChEMBL 4.559999942779541)
Descriptors: MW 331.38, ALogP 2.84, HBA 4, HBD 0, PSA 77.76, QED 0.37
Compound (SMILES): COc1cc(C(=O)[C-](C=C(C#N)C#N)[n+]2cc(C)cc(C)c2)cc(OC)c1OC
InChIKey: UPKVLHPMAWUVNV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 20130 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.43, ALogP 2.85, HBA 6, HBD 0, PSA 96.22, QED 0.31
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1cc(OC)c(OC)c(OC)c1)[n+]1cc(C)cc(C)c1
InChIKey: LQCHUNGNXZYMJT-GIJQJNRQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 43480 nM (pChEMBL 4.360000133514404)
Descriptors: MW 438.48, ALogP 2.89, HBA 7, HBD 0, PSA 98.73, QED 0.15
Compound (SMILES): COC(=O)/C=C/C=C/C=C/C=C/C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O
InChIKey: AUCZSKUYCFBOOE-VTXBTNDESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JMtacA/JMtacB DNA gyrase subunit A2B2 S83W mutant using relaxed pBR322 DNA as substrate incubated for 30 mins in presence of ATP by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 417.8, ALogP 3.19, HBA 7, HBD 3, PSA 126.07, QED 0.28
Compound (SMILES): N#C/C(=C1\CN2CCC1CC2)c1ccccc1
InChIKey: BUIDKUNZHWUHMI-PFONDFGASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 224.31, ALogP 2.69, HBA 2, HBD 0, PSA 27.03, QED 0.69
Compound (SMILES): c1ccc(C(=C2CN3CCC2CC3)c2ccccc2)cc1
InChIKey: HDKROIJMOQEIJT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 275.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): c1ccc(C[N+]23CCC(CC2)C(=C(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: VZTZXAXVZOQWKG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 366.53, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cn1cc(-c2nc(-c3c[nH]c4ncccc34)cs2)c2cc(F)ccc21
InChIKey: WUJJTRQJWCRHDQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant CDK1/cyclin B after 30 mins by fluorescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 348.41, ALogP 4.98, HBA 4, HBD 1, PSA 46.5, QED 0.49
Compound (SMILES): Cn1cc(-c2csc(-c3c[nH]c4ccccc34)n2)c2cccnc21
InChIKey: ZQQZYLUGLLIIFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant CDK1/cyclin B after 30 mins by fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 330.42, ALogP 4.85, HBA 4, HBD 1, PSA 46.5, QED 0.5
Compound (SMILES): Cn1cc(-c2nc(-c3cn(C)c4ncccc34)cs2)c2cc(F)ccc21
InChIKey: RVXMCEYDYNUQQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant CDK1/cyclin B after 30 mins by fluorescence assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 362.43, ALogP 4.99, HBA 5, HBD 0, PSA 35.64, QED 0.44
Compound (SMILES): Cn1cc(-c2nc(-c3cn(C)c4ncccc34)cs2)c2cc(F)ccc21
InChIKey: RVXMCEYDYNUQQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant human full length His-tagged CDK1/cyclin B expressed in baculovirus expression system after 60 mins in presence of omnia peptide substrate by fluorescence based assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 362.43, ALogP 4.99, HBA 5, HBD 0, PSA 35.64, QED 0.44
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-epibatidine from human alpha4beta2 nAChR transfected in HEK293 cells by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-epibatidine from human alpha3beta2 nAChR transfected in HEK293 cells by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Displacement of [3H]-epibatidine from human alpha2beta4 nAChR transfected in HEK293 cells by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Displacement of [3H]-epibatidine from human alpha2beta2 nAChR transfected in HEK293 cells by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): CNc1nc(Nc2cnn3c2COC(C)(C)C3)ncc1C(F)(F)F
InChIKey: ITUAIACZHPLOAS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) phosphorylation by cell-based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.32, ALogP 2.79, HBA 7, HBD 2, PSA 76.89, QED 0.89
Compound (SMILES): CNc1nc(Nc2cnn3c2COCC3)ncc1C(F)(F)F
InChIKey: LLTDZFXQHNQWKA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) phosphorylation by cell-based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 314.27, ALogP 2.01, HBA 7, HBD 2, PSA 76.89, QED 0.9
Compound (SMILES): CNc1nc(Nc2cnn3c2C(C)O[C@@H](C)C3)ncc1C(F)(F)F
InChIKey: HVPGKPCGQMAXGL-JAMMHHFISA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) phosphorylation by cell-based assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 342.33, ALogP 2.96, HBA 7, HBD 2, PSA 76.89, QED 0.89
Compound (SMILES): CNc1nc(Nc2cnn3c2C(C)OCC3)ncc1C(F)(F)F
InChIKey: YCUKUBANXXIFKX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) phosphorylation by cell-based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 328.3, ALogP 2.57, HBA 7, HBD 2, PSA 76.89, QED 0.9
Compound (SMILES): CNC(=O)C(C)(C)n1cc(Nc2ncc(C(F)(F)F)c(NC)n2)c(C)n1
InChIKey: ZQPKOSBVHGIUIN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) phosphorylation by cell-based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 371.37, ALogP 2.27, HBA 7, HBD 3, PSA 96.76, QED 0.75
Compound (SMILES): CCNC(=O)C(C)(C)n1cc(Nc2ncc(C(F)(F)F)c(NC)n2)c(C)n1
InChIKey: RZHUFHGNDAWQOJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) phosphorylation by cell-based assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 385.39, ALogP 2.66, HBA 7, HBD 3, PSA 96.76, QED 0.71
Compound (SMILES): CNc1nc(Nc2cn(C(C)(C)C(=O)NC(C)C)nc2C)ncc1C(F)(F)F
InChIKey: KYZGPONBRQRHNZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) phosphorylation by cell-based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 399.42, ALogP 3.05, HBA 7, HBD 3, PSA 96.76, QED 0.69
Compound (SMILES): CNc1nc(Nc2cn(C(C)(C)C(=O)NCC(F)(F)F)nc2C)ncc1C(F)(F)F
InChIKey: PDECQZVCQHUUND-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) phosphorylation by cell-based assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 439.36, ALogP 3.2, HBA 7, HBD 3, PSA 96.76, QED 0.6
Compound (SMILES): CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F
InChIKey: ZPPUMAMZIMPJGP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by mass spectrophotometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 339.32, ALogP 3.04, HBA 7, HBD 2, PSA 91.45, QED 0.89
Compound (SMILES): CNc1nc(Nc2cnn(C(C)(C)C#N)c2C)ncc1C(F)(F)F
InChIKey: BMKSPRZCAMDYCM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) phosphorylation by cell-based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 339.33, ALogP 3.04, HBA 7, HBD 2, PSA 91.45, QED 0.89
Compound (SMILES): CNc1nc(Nc2cn(C3(C#N)CC3)nc2C)ncc1C(F)(F)F
InChIKey: MYGTVURNPPBOCT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) phosphorylation by cell-based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 337.31, ALogP 2.8, HBA 7, HBD 2, PSA 91.45, QED 0.89
Compound (SMILES): CNc1nc(Nc2cn([C@H]3CCN(C4COC4)C[C@H]3F)nc2C)ncc1C(F)(F)F
InChIKey: WQELVDRHGRUOCD-HIFRSBDPSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) phosphorylation by cell-based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.42, ALogP 2.77, HBA 8, HBD 2, PSA 80.13, QED 0.71
Compound (SMILES): CNc1nc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)ncc1C(F)(F)F
InChIKey: PUXPEQJKNAWNQA-AAEUAGOBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) phosphorylation by cell-based assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 449.84, ALogP 3.11, HBA 8, HBD 2, PSA 80.13, QED 0.68
Compound (SMILES): CNc1nc(Nc2cnn(C3(C#N)CC3)c2Cl)ncc1C(F)(F)F
InChIKey: QVMQIGDQNDCVJU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) phosphorylation by cell-based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 357.73, ALogP 3.14, HBA 7, HBD 2, PSA 91.45, QED 0.87
Compound (SMILES): CCNc1nc(Nc2cc(C(C)(C)C#N)nn2C)ncc1C(F)(F)F
InChIKey: VOYMESKNLYKTRG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 353.35, ALogP 3.21, HBA 7, HBD 2, PSA 91.45, QED 0.86
Compound (SMILES): CNc1nc(Nc2cnn(C3COC3)c2C)ncc1C(F)(F)F
InChIKey: LKBKYMMKFJAHFT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Time dependent inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by HPLC-MS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.3, ALogP 2.36, HBA 7, HBD 2, PSA 76.89, QED 0.9
Compound (SMILES): CNc1nc(Nc2cnn(C3CCOCC3)c2C)ncc1C(F)(F)F
InChIKey: JWLGCFYUZNUXAZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) phosphorylation by cell-based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 356.35, ALogP 3.14, HBA 7, HBD 2, PSA 76.89, QED 0.88
Compound (SMILES): CNc1nc(Nc2cnn(C3CCN(C4COC4)CC3)c2C)ncc1C(F)(F)F
InChIKey: ZIEBOMWLUGWKRY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) phosphorylation by cell-based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.43, ALogP 2.82, HBA 8, HBD 2, PSA 80.13, QED 0.78
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UXKXLWHPLWJRQG-DHHLODHWSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[LTT]-SS28 from human SST5 receptor expressed in HEK293 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1979.32