lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(c2ccccc2[N+](=O)[O-])CC(C)N1CCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: BFZPCLNPQUOCAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 399.2 nM (pChEMBL 6.400000095367432)
Descriptors: MW 428.53, ALogP 3.2, HBA 6, HBD 0, PSA 87, QED 0.41
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21
InChIKey: DMJWENQHWZZWDF-PKOBYXMFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Nc1ccc2cc3ccc(N)cc3nc2c1
InChIKey: WDVSHHCDHLJJJR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 209.25, ALogP 2.55, HBA 3, HBD 2, PSA 64.93, QED 0.44
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccncc1
InChIKey: MZJIJJIHVGGOAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.4, ALogP 3.93, HBA 6, HBD 2, PSA 92.69, QED 0.55
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: JRIJKAXXNHPPNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 11.27 nM (pChEMBL 7.949999809265137)
Descriptors: MW 400.48, ALogP 2.43, HBA 6, HBD 0, PSA 87, QED 0.43
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@H]2CC[C@H](N3CCC(C#N)(c4ccccc4)CC3)C2)C(=O)N1
InChIKey: UMVYPFAJDLQOIO-LXWOLXCRSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor stably expressed in LM cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 607.66, ALogP 4.29, HBA 7, HBD 2, PSA 124, QED 0.45
Compound (SMILES): Cc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: GUUIENZLFCYGEL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 73.53 nM (pChEMBL 7.130000114440918)
Descriptors: MW 369.51, ALogP 2.83, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCC(c2ccccc2Cl)CC1
InChIKey: QGNJCJCADQNVJR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 7.76 nM (pChEMBL 8.109999656677246)
Descriptors: MW 388.94, ALogP 4.23, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O.[I-]
InChIKey: PMFYONXEPDMBPE-CTERPIQNSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against muscarinic acetylcholine receptor M3 of rat sabmandibular glands
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 174.26, ALogP 0.23, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccncc3)n2)c1
InChIKey: RUZDLQFYMAFCOE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.3, ALogP 4.52, HBA 5, HBD 1, PSA 59.93, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nccc(-c3ccncc3)n2)c1
InChIKey: WLGHWBDELZLKGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.29, ALogP 3.19, HBA 6, HBD 1, PSA 93.84, QED 0.59
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: YIKBIQNMYTVXBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 8.22 nM (pChEMBL 8.09000015258789)
Descriptors: MW 423.48, ALogP 3.54, HBA 4, HBD 0, PSA 43.86, QED 0.7
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCC(c2ccccc2)CC1
InChIKey: YQHUEAFWSKZKDZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 274.38 nM (pChEMBL 6.559999942779541)
Descriptors: MW 354.49, ALogP 3.58, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCC(c2cc(Cl)ccc2Cl)CC1
InChIKey: OHZRADJFNIULBZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 37.57 nM (pChEMBL 7.420000076293945)
Descriptors: MW 423.38, ALogP 4.88, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)C1CCCCC1
InChIKey: YDUUIKKCZDDRLN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.46, ALogP 4.8, HBA 5, HBD 2, PSA 79.8, QED 0.67
Compound (SMILES): C[C@H]1O[C@@H](C[N+](C)(C)C)CC1=O.[I-]
InChIKey: NKTABTULGYDLJD-SCLLHFNJSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against m-AcChR subtype Muscarinic acetylcholine receptor M2 of rat heart.
Measurement: Ki = 5640 nM (pChEMBL 5.25)
Descriptors: MW 172.25, ALogP 0.44, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): Cc1ccc(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)c(C)c1
InChIKey: JERWIURWZNDAMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 2363.1 nM (pChEMBL 5.630000114440918)
Descriptors: MW 383.54, ALogP 3.13, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): NCC1(CC(=O)O)CCCCC1
InChIKey: UGJMXCAKCUNAIE-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 171.24, ALogP 1.37, HBA 2, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIKey: NLYNIRQVMRLPIQ-XQLAAWPRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04799
Assay: Inhibition of CYP1A2 in rat liver microsome using phenacetin as substrate by HPLC-PDA analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.41, ALogP 3.23, HBA 5, HBD 0, PSA 46.15, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCN2CCC3(CCCC3)CC2=O)CC1
InChIKey: FEWRBUTUYATDFG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 54.99 nM (pChEMBL 7.260000228881836)
Descriptors: MW 371.53, ALogP 3, HBA 4, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@@H](N3CCN(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIKey: SOUVKJLYRGDDOT-XJGOYTCSSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor stably expressed in LM cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 608.65, ALogP 3.43, HBA 8, HBD 2, PSA 127.24, QED 0.46
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIKey: SOUVKJLYRGDDOT-TYPXCFOJSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor stably expressed in LM cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 608.65, ALogP 3.43, HBA 8, HBD 2, PSA 127.24, QED 0.46
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@H](N3CCN(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIKey: SOUVKJLYRGDDOT-WENCSYSZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor stably expressed in LM cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 608.65, ALogP 3.43, HBA 8, HBD 2, PSA 127.24, QED 0.46
Compound (SMILES): CCCCCC(=O)Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: DGMAXJPIGMQHRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.45, ALogP 4.8, HBA 5, HBD 2, PSA 79.8, QED 0.56
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)c2nnn[nH]2)C(=O)O)cc1)C1CCc2cc3nc(C)[nH]c(=O)c3cc21
InChIKey: SHTBECWTWGDPKZ-BDPWFDOZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Affinity towards RFC (Reduced folate carrier) measured by the inhibition of [3H]MTX uptake
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 597.64, ALogP 1.71, HBA 9, HBD 5, PSA 198.95, QED 0.16
Compound (SMILES): CC(C)/N=C(/Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl)NC(C)C
InChIKey: REFGSJLMEHGIDI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 572.59, ALogP 5.22, HBA 7, HBD 3, PSA 93.6, QED 0.18
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)c2nc[nH]n2)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: FIZXILPZWMCMSD-LFQPHHBNSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Affinity towards RFC (Reduced folate carrier) measured by the inhibition of [3H]MTX uptake
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 603.66, ALogP 2.33, HBA 10, HBD 4, PSA 191.36, QED 0.18
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: ZOJMJLMSZDGBHC-OAQYLSRUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455.92, ALogP 3.78, HBA 4, HBD 1, PSA 91.75, QED 0.59
Compound (SMILES): CN1CCc2cc(O)c(O)cc2[C@@H]2c3ccccc3CC[C@@H]21
InChIKey: AWVUOGSYHGHVNB-LPHOPBHVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity of compound towards Dopamine receptor D2 was determined by measuring their ability to displace [3H]spiperone from rat striatal homogenates
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 295.38, ALogP 3.03, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1
InChIKey: JHMBUEWQJDGKGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.59, ALogP 4.28, HBA 7, HBD 2, PSA 86.28, QED 0.41
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(/N=C(/N)Nc4ccccc4)nc3n2)CC1
InChIKey: CYXWKNGEVVRUQT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 564.53, ALogP 5.11, HBA 7, HBD 3, PSA 107.59, QED 0.15
Compound (SMILES): O=C1C=CC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: SOVSIIXOGWZFQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 354.24, ALogP 2.04, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): NCCCn1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)C(F)F)c4)n3)cccc21
InChIKey: HNAIZJDQDDXEGC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 459.45, ALogP 5.43, HBA 6, HBD 2, PSA 77.99, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: PPELJLBDXLMTEW-MRXNPFEDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.41, ALogP 1.32, HBA 5, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NO)cc1
InChIKey: PPELJLBDXLMTEW-INIZCTEOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 362.41, ALogP 1.32, HBA 5, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): c1cncc(-c2ccnc(Nc3cccc(-n4ccnc4)c3)n2)c1
InChIKey: IDWXVEDTQPGXCG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.35, ALogP 3.47, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C)c3)c2cc1OC
InChIKey: RSVNNWQHWIOIOC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 295.34, ALogP 3.7, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: UWNYSEQNXHRAOC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 264.47 nM (pChEMBL 6.579999923706055)
Descriptors: MW 355.48, ALogP 2.52, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): O=C1CCCC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: OATZTRPAOPUZBS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 54.08 nM (pChEMBL 7.269999980926514)
Descriptors: MW 370.28, ALogP 2.65, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): CC1(C)CC(=O)N(CCN2CCN(c3ccccc3Cl)CC2)C(=O)C1
InChIKey: HKVGUNQUKFESHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 65.8 nM (pChEMBL 7.179999828338623)
Descriptors: MW 363.89, ALogP 2.64, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1cccnc1
InChIKey: QOFWWNRCEIPMLU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.4, ALogP 3.93, HBA 6, HBD 2, PSA 92.69, QED 0.55
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccc(F)cc1
InChIKey: MBAORQXUHJBLIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.4, ALogP 4.67, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): COc1ccc(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)cc1
InChIKey: FTBUCOBNSRIEMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 54.59 nM (pChEMBL 7.260000228881836)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: DABSIMIABRDOKT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 86.96 nM (pChEMBL 7.059999942779541)
Descriptors: MW 389.93, ALogP 3.17, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CC(=O)NC(C(=O)N1CCCCCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: ONDGAGSDFXOEEL-QPPOZKHWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.45, ALogP -0.35, HBA 4, HBD 4, PSA 151.11, QED 0.38
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: JNCJUEUWCTYNPP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 411.42, ALogP 4.23, HBA 6, HBD 3, PSA 117.1, QED 0.43
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(F)cc2)CC1
InChIKey: YSLMGFFVMWWPSA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity for human Alpha-1B adrenergic receptor
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 373.47, ALogP 2.66, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nccc(-c3ccccn3)n2)c1
InChIKey: DTCFXYVLDFXFEA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.29, ALogP 3.19, HBA 6, HBD 1, PSA 93.84, QED 0.59
Compound (SMILES): c1cc(Nc2nccc(-c3cccnc3)n2)cc(OCCn2ccnc2)c1
InChIKey: LIMBOIOWYJOOIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 358.41, ALogP 3.56, HBA 7, HBD 1, PSA 77.75, QED 0.54
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: ATIJQZLSMDZBIR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 220.52 nM (pChEMBL 6.659999847412109)
Descriptors: MW 389.93, ALogP 3.17, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCN(Cc4ccccc4)CC3)CC2=O)CC1
InChIKey: CSAAHSGMWAZWDZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 262.76 nM (pChEMBL 6.579999923706055)
Descriptors: MW 490.65, ALogP 3.25, HBA 6, HBD 0, PSA 56.33, QED 0.56
Compound (SMILES): O=C1CC2(CCCCC2)CC(=O)N1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: NEUNGUZCDMOARR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 57.65 nM (pChEMBL 7.239999771118164)
Descriptors: MW 403.95, ALogP 3.56, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): COc1cc2c(cc1O)CCN(C)[C@H]1CCc3ccccc3[C@H]21
InChIKey: PFFDGIPVWUVXJJ-FXAWDEMLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal homogenate dopamine receptor D2
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 309.41, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): Cc1cc2c(cc1O)[C@H]1c3ccccc3CC[C@@H]1N(C)CC2
InChIKey: QRMYWIZKOVBILG-AZUAARDMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal homogenate dopamine receptor D2
Measurement: Ki = 1505 nM (pChEMBL 5.820000171661377)
Descriptors: MW 293.41, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCC1(C)CC(=O)N(CCN2CCN(c3cc(Cl)ccc3Cl)CC2)C(=O)C1
InChIKey: OPNJYTBFAIGRFB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 43.35 nM (pChEMBL 7.360000133514404)
Descriptors: MW 412.36, ALogP 3.68, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: ZWUHAYMICLJFRN-PSCZMIBCSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to ABL SH2 domain
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 837.72, ALogP -0.37, HBA 10, HBD 11, PSA 352.23, QED 0.06
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCN(C(C)=O)CC3)CC2=O)CC1
InChIKey: YKHNMLLSJVJESN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 442.56, ALogP 1.59, HBA 6, HBD 0, PSA 73.4, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCNCC3)CC2=O)CC1
InChIKey: DYAIXJSMQOGHAZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 400.52, ALogP 1.34, HBA 6, HBD 1, PSA 65.12, QED 0.75
Compound (SMILES): CN1CCc2cc(O)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21
InChIKey: AWVUOGSYHGHVNB-QFBILLFUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity of compound towards Dopamine receptor D2 was determined by measuring their ability to displace [3H]spiperone from rat striatal homogenates
Measurement: Ki = 2414 nM (pChEMBL 5.619999885559082)
Descriptors: MW 295.38, ALogP 3.03, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccncc1
InChIKey: UDVUNRHQICGCBT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: The inhibitory concentration of compound was evaluated on Lactobacillus casei Thymidylate synthase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 273.32, ALogP 2.1, HBA 6, HBD 3, PSA 100.71, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: QGIRAHZKAGRURU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 4.84, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): COc1cccc(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)c1
InChIKey: NJWNDAGSUKNZKV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)NCCCCc4cccnc4)cn3c(=O)c2c1
InChIKey: LKFAYNBLUNPUHN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 414.51, ALogP 4.12, HBA 5, HBD 1, PSA 76.36, QED 0.36
Compound (SMILES): O=C1CC2(CCCCC2)CC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: XLTTZOVFXUSDEW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 52.89 nM (pChEMBL 7.28000020980835)
Descriptors: MW 438.4, ALogP 4.21, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): COc1cc2c(cc1O)[C@H]1c3ccccc3CC[C@@H]1N(C)CC2
InChIKey: JJXGGSUCGLJFTO-FXAWDEMLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal homogenate dopamine receptor D2
Measurement: Ki = 2477 nM (pChEMBL 5.610000133514404)
Descriptors: MW 309.41, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CN1CCc2ccc(O)cc2[C@H]2c3ccccc3CC[C@@H]21
InChIKey: ZLMLFAVUUTUWRO-RBUKOAKNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal homogenate dopamine receptor D2
Measurement: Ki = 7873 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.38, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: ZQTRXPRIWRFHRY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 263.3, ALogP 2.86, HBA 5, HBD 2, PSA 76.72, QED 0.71
Compound (SMILES): Nc1cccc(Nc2nccc(-c3ccncc3)n2)c1
InChIKey: MDYKWTJHVLZUAH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.3, ALogP 2.86, HBA 5, HBD 2, PSA 76.72, QED 0.71
Compound (SMILES): CC(O)(c1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: ZYHYJLXHCQUEQV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected with hERG voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 528.5, ALogP 5.55, HBA 5, HBD 1, PSA 78.52, QED 0.17
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)NCCCCCCCc4cccnc4)cn3c(=O)c2c1
InChIKey: ZLUDCDWWQGXASZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.59, ALogP 5.29, HBA 5, HBD 1, PSA 76.36, QED 0.26
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@@H](N3CCC(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIKey: JWAHBXONODWUEH-SGQNLQFHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor stably expressed in LM cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 607.66, ALogP 4.49, HBA 7, HBD 2, PSA 124, QED 0.44
Compound (SMILES): O=C(NCCCCc1cccnc1)c1ccc2nc3ccc(Br)cc3c(=O)n2c1
InChIKey: LQUYEBKTHLMNKY-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 451.32, ALogP 3.76, HBA 5, HBD 1, PSA 76.36, QED 0.36
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XAAKCGAPUOGSOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 599.02 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.93, ALogP 3.17, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: JMYVXFQHQUNKFF-FIPFOOKPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 673.4, ALogP 5.91, HBA 5, HBD 3, PSA 132.88, QED 0.26
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIKey: RMGCKDRVLUITMO-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 625.92, ALogP 4.26, HBA 6, HBD 3, PSA 145.77, QED 0.32
Compound (SMILES): C[n+]1cc(Cl)c(C(=O)Nc2ccc(C[C@H](NC(=O)[C@]3(C)CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c(Cl)c1
InChIKey: NFLKOACGNNGCMZ-FIPFOOKPSA-O
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 689.43, ALogP 4.73, HBA 5, HBD 3, PSA 136.76, QED 0.28
Compound (SMILES): Brc1ccc(C2CC3CCC2N3)cn1
InChIKey: GHTXQOXSFHBVIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta4 expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 253.14, ALogP 2.45, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Oc1nc2ccccc2n1CCCN1CCC(Cc2ccccc2)CC1
InChIKey: NUKOLZHZJDOBHR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: In vitro inhibition of NMDA responses at NR1A/2C receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.48, ALogP 4.09, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)ccnc3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: MFMLIJVXQARVAA-IDISGSTGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 674.39, ALogP 5.3, HBA 6, HBD 3, PSA 145.77, QED 0.26
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3cnccc3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: IWJUFTWRMKICLP-HOFKKMOUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 639.95, ALogP 4.65, HBA 6, HBD 3, PSA 145.77, QED 0.31
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3cccnc3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: QDGGQCVCHRACBF-HOFKKMOUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 605.5, ALogP 4, HBA 6, HBD 3, PSA 145.77, QED 0.33
Compound (SMILES): O=C1CNC(=O)N1CCCCCN1CCC(Cc2ccccc2)CC1
InChIKey: JJYUIMGTPKMSTB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: In vitro inhibition of NMDA responses at NR1A/2C receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.47, ALogP 2.66, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): Oc1ccc(C2CC3CCC2N3)cn1
InChIKey: DFBQWJREWVWEKO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 190.25, ALogP 1.4, HBA 3, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): Ic1ccc(C2CC3CCC2N3)cn1
InChIKey: HFZMLKBIAFLYRM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 300.14, ALogP 2.29, HBA 2, HBD 1, PSA 24.92, QED 0.64
Compound (SMILES): CC(C)(C(=O)c1cccnc1)c1cccnc1
InChIKey: FJLBFSROUSIWMA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZ cells pretreated with compound for 1 hr followed by addition of 500 nM 11-deoxycorticosterone for 3 hrs by HPLC analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 226.28, ALogP 2.64, HBA 3, HBD 0, PSA 42.85, QED 0.76
Compound (SMILES): Oc1nc2ccccc2n1CCCCN1CCC(Cc2ccccc2)CC1
InChIKey: ABCOHFBPWOQNCA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: In vitro inhibition of NMDA responses at NR1A/2C receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.51, ALogP 4.48, HBA 4, HBD 1, PSA 41.29, QED 0.63
Compound (SMILES): Oc1nc2ccccc2n1CCCCCN1CCC(Cc2ccccc2)CC1
InChIKey: CPOIZLBLPIADBN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: In vitro inhibition of NMDA responses at NR1A/2C receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.53, ALogP 4.87, HBA 4, HBD 1, PSA 41.29, QED 0.57
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2
InChIKey: VTMJLOMESRVYBL-HKWRFOASSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against Lck tyrosine kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.6, ALogP 3.67, HBA 4, HBD 2, PSA 82.27, QED 0.64
Compound (SMILES): Fc1ccc(C2CC3CCC2N3)cn1
InChIKey: DCJIJGZSYBOUGL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta4 expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 192.24, ALogP 1.83, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): c1cncc(C2CC3CCC2N3)c1
InChIKey: GYACOUGJSVTBRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 174.25, ALogP 1.69, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: PVFGJHYLIHMCQD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX-mediated LTB4 production in human neutrophils using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 8 mins by enzyme immunoassay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1
InChIKey: UAWXGRJVZSAUSZ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine PMNL cell assay.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 379.89, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.63
Compound (SMILES): O=C1CNC(=O)N1CCCN1CCC(Cc2ccccc2)CC1
InChIKey: LWKRPIQDBOYLDR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: In vitro inhibition of NMDA responses at NR1A/2C receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.42, ALogP 1.88, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(N)=O)CCCC3)C(=O)N2
InChIKey: VJHWNDGPWFUUKL-WJDWOHSUSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against Lck tyrosine kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.51, ALogP 1.71, HBA 4, HBD 4, PSA 134.15, QED 0.52
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccccc1
InChIKey: VJEHPMOIYSUGSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.643 nM (pChEMBL 9.1899995803833)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2
InChIKey: KNRLVDRDQDJIMP-RGEXLXHISA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against Lck tyrosine kinase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.59, ALogP 2.79, HBA 4, HBD 3, PSA 94.3, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC)CCOC)c1
InChIKey: TUZQPZFIWIKKQP-OCOZRVBESA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 407.91, ALogP 3.12, HBA 8, HBD 2, PSA 124.24, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(-c3cc(C)cs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: POHVBRMPZRVHQW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 388.49, ALogP 5.16, HBA 5, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): COc1ccnc(Cl)c1C(=O)Nc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: KANJDBFQNBEJPS-KMRXNPHXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 669.97, ALogP 4.66, HBA 7, HBD 3, PSA 155, QED 0.26
Compound (SMILES): COc1cc(CN2CCCC2)cc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: GBQPAVGINXEHKX-GVYVVWIYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 704.67, ALogP 5.63, HBA 7, HBD 2, PSA 125.48, QED 0.25
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO
InChIKey: NYRHYBFMOOPIRI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CN1CCOCC1)CCCC3)C(=O)N2
InChIKey: GHWPJPRJEAOHFY-AQTBWJFISA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against Lck tyrosine kinase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.57, ALogP 2.13, HBA 5, HBD 3, PSA 103.53, QED 0.6
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)C3=C(Cl)CC(=O)N=C3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: WIGSTHDXCOUXAO-DCFHFQCYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 690.39, ALogP 4.35, HBA 6, HBD 3, PSA 162.31, QED 0.35
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIKey: AIALEJRVPVZVLO-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 591.47, ALogP 3.61, HBA 6, HBD 3, PSA 145.77, QED 0.34
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CC(=O)O)CC1)CCCC3)C(=O)N2
InChIKey: BPMIILWVKNVIKR-JWGURIENSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against Lck tyrosine kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 541.67, ALogP 1.93, HBA 6, HBD 4, PSA 134.84, QED 0.36
Compound (SMILES): Cc1csc(-c2cc(-c3ccncc3)c(-c3ccncc3)n(C)c2=O)n1
InChIKey: QAMANTJYKWSLNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 360.44, ALogP 3.94, HBA 6, HBD 0, PSA 60.67, QED 0.56
Compound (SMILES): OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: OGAKLTJNUQRZJU-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.45, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=S(=O)(OC(F)(F)F)c1ccc(C2CC3CCC2N3)cn1
InChIKey: GBKRMFYJUBHTAK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki ~ 100 nM (pChEMBL 7)
Descriptors: MW 322.31, ALogP 1.91, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2)c1
InChIKey: QKBISNUGIKKCIM-QVIHXGFCSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 467.96, ALogP 4.59, HBA 8, HBD 2, PSA 132.08, QED 0.27
Compound (SMILES): [N-]=[N+]=Nc1cc(C2CC3CCC2N3)cnc1Cl
InChIKey: IXNFUEZUMBBRKA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]-iodo-MLA binding to Nicotinic acetylcholine receptor alpha-7 from rat brain membranes
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 249.71, ALogP 3.28, HBA 3, HBD 1, PSA 73.68, QED 0.38
Compound (SMILES): Clc1ncc(C2CC3CCC2N3)cc1-c1ccccc1
InChIKey: CCCKJPGFLXNAOM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 284.79, ALogP 4.01, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Clc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UTLUCORTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CN1CCOCC1)CCCC3)C(=O)N2
InChIKey: DDQFACKDLYLRGU-RGEXLXHISA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against Lck tyrosine kinase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.58, ALogP 3.01, HBA 5, HBD 2, PSA 91.5, QED 0.68
Compound (SMILES): CN(C)c1ccc(C2CC3CCC2N3)cn1
InChIKey: MKOQIVDOPMBHHG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 217.32, ALogP 1.76, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Nc1ccc(C2CC3CCC2N3)cn1
InChIKey: HCTDOSGJQLYVRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta4 expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 189.26, ALogP 1.27, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): CCOC(=O)CN1CCN(CCCc2c(/C=C3\C(=O)Nc4ccc(S(=O)(=O)NC)cc43)[nH]c3c2CCCC3)CC1
InChIKey: WJAKMUHDSIHSPY-MOHJPFBDSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against Lck tyrosine kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 569.73, ALogP 2.41, HBA 7, HBD 3, PSA 123.84, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CC(=O)O)CC1)CCCC3)C(=O)N2
InChIKey: USKFMBYPIMKTAD-QJOMJCCJSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against Lck tyrosine kinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 540.69, ALogP 2.81, HBA 6, HBD 3, PSA 122.81, QED 0.42