lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]2O[C@@H](n3cnc4c(N)nc(SCCC(F)(F)F)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: ZGYRUERAHOBLCL-RTUHRPQLSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human platelet P2Y1 receptor assessed as inhibition of ADP-induced increase in cytosolic calcium level by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1157.24
Compound (SMILES): CCCCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SCCCCC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: PGCBHSLYKRISJC-WZCCMMBESA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human platelet P2Y1 receptor assessed as inhibition of ADP-induced increase in cytosolic calcium level by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 1105.4
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: OXAFQNBTPAGDKL-HWJIPRJHSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human platelet P2Y1 receptor assessed as inhibition of ADP-induced increase in cytosolic calcium level by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 969.89, ALogP 1.41, HBA 24, HBD 10, PSA 384.28, QED 0.04
Compound (SMILES): Nc1nc(Br)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]2O[C@@H](n3cnc4c(N)nc(Br)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: GFYSGGLINSUQIA-HWJIPRJHSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human platelet P2Y1 receptor assessed as inhibition of ADP-induced increase in cytosolic calcium level by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 1058.79
Compound (SMILES): Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]2O[C@@H](n3cnc4c(N)nc(I)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: PEQWQHRCEWGNNV-CBYLMWCFSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human platelet P2Y1 receptor assessed as inhibition of ADP-induced increase in cytosolic calcium level by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1152.79
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]2O[C@@H](n3cnc4c(NC)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: ZERZSHZJEBWZIK-XQTCTOKKSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human platelet P2Y1 receptor assessed as inhibition of ADP-induced increase in cytosolic calcium level by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 929.05, ALogP 1.02, HBA 24, HBD 10, PSA 356.3, QED 0.04
Compound (SMILES): CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]2O[C@@H](n3cnc4c(NCCC)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: WKAZRFNMBQXNRE-XPMJVTFTSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human platelet P2Y1 receptor assessed as inhibition of ADP-induced increase in cytosolic calcium level by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 985.16, ALogP 2.58, HBA 24, HBD 10, PSA 356.3, QED 0.03
Compound (SMILES): CNc1nc(SC)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]2O[C@@H](n3cnc4c(NC)nc(SC)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: YTEMNFNDXPHXIS-CFOFSTQNSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human platelet P2Y1 receptor assessed as inhibition of ADP-induced increase in cytosolic calcium level by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1021.24
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: SQRIOCYLNUFDRA-MQYPMHRUSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human platelet P2Y1 receptor assessed as inhibition of ADP-induced increase in cytosolic calcium level by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1027.63
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: RACDIYVVIGQFAY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 540.37, ALogP 4.42, HBA 8, HBD 0, PSA 119.93, QED 0.25
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: QIZIADMZXFUUMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 554.4, ALogP 4.81, HBA 8, HBD 0, PSA 119.93, QED 0.24
Compound (SMILES): CC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: IGJWJUSLCTWOTR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 529.48, ALogP 4.67, HBA 8, HBD 0, PSA 119.93, QED 0.25
Compound (SMILES): CC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: UWERUQQBFCQSFI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 543.5, ALogP 5.06, HBA 8, HBD 0, PSA 119.93, QED 0.23
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(C(=O)OCCn4c([N+](=O)[O-])cnc4C)cc3)C2)cc1
InChIKey: NPLNGNUAEBHRJI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 491.5, ALogP 3.66, HBA 9, HBD 0, PSA 129.16, QED 0.27
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(C(=O)OC(C)Cn4c([N+](=O)[O-])cnc4C)cc3)C2)cc1
InChIKey: XRWHSRBIHREGDO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 21310 nM (pChEMBL 4.670000076293945)
Descriptors: MW 505.53, ALogP 4.05, HBA 9, HBD 0, PSA 129.16, QED 0.26
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: VNZISEQYSUOOCP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 461.48, ALogP 3.65, HBA 8, HBD 0, PSA 119.93, QED 0.3
Compound (SMILES): CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: KTIOIWKPYJUSTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 506.48, ALogP 3.56, HBA 10, HBD 0, PSA 163.07, QED 0.25
Compound (SMILES): CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: HZKRIAYPKCGAPE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 520.5, ALogP 3.95, HBA 10, HBD 0, PSA 163.07, QED 0.24
Compound (SMILES): CCOc1ccc(C2=NN(C(C)=O)C(c3ccc(C(=O)OCCn4c([N+](=O)[O-])cnc4C)cc3)C2)cc1
InChIKey: OQCSFFGUVREAKY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 15160 nM (pChEMBL 4.820000171661377)
Descriptors: MW 505.53, ALogP 4.05, HBA 9, HBD 0, PSA 129.16, QED 0.24
Compound (SMILES): CCOc1ccc(C2=NN(C(C)=O)C(c3ccc(C(=O)OC(C)Cn4c([N+](=O)[O-])cnc4C)cc3)C2)cc1
InChIKey: RJQSBCKLTGILQO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 26920 nM (pChEMBL 4.570000171661377)
Descriptors: MW 519.56, ALogP 4.44, HBA 9, HBD 0, PSA 129.16, QED 0.23
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: ANSWUIBOAMGTKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 495.92, ALogP 4.31, HBA 8, HBD 0, PSA 119.93, QED 0.27
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: GTTKYEXGNWQYRL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 509.95, ALogP 4.7, HBA 8, HBD 0, PSA 119.93, QED 0.26
Compound (SMILES): CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: KNPKMRVTWSOBDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.47, ALogP 3.79, HBA 8, HBD 0, PSA 119.93, QED 0.29
Compound (SMILES): CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: AMGFBSMVLAHKRN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 493.5, ALogP 4.18, HBA 8, HBD 0, PSA 119.93, QED 0.28
Compound (SMILES): CC(=O)N1N=C(c2ccc(I)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: DMMPWCJPEZQOPE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 587.37, ALogP 4.26, HBA 8, HBD 0, PSA 119.93, QED 0.18
Compound (SMILES): CC(=O)N1N=C(c2ccc(I)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: WUZJUVCMTGFTDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 10690 nM (pChEMBL 4.96999979019165)
Descriptors: MW 601.4, ALogP 4.65, HBA 8, HBD 0, PSA 119.93, QED 0.17
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: JNBDLDLZBBRMKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 10920 nM (pChEMBL 4.960000038146973)
Descriptors: MW 475.51, ALogP 3.96, HBA 8, HBD 0, PSA 119.93, QED 0.29
Compound (SMILES): NC(=O)c1nc(-c2ccccc2)ccc1N
InChIKey: NNGMDVUHFQVBSJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46734
Assay: Inhibition of MKK3 (unknown origin) using [gamma-33P]-ATP after 20 mins by radiometric assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 213.24, ALogP 1.43, HBA 3, HBD 2, PSA 82, QED 0.79
Compound (SMILES): NC(=O)c1nc(-c2ccncc2)ccc1N
InChIKey: WJYRUYCPJGTZBM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46734
Assay: Inhibition of MKK3 (unknown origin) using [gamma-33P]-ATP after 20 mins by radiometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 214.23, ALogP 0.82, HBA 4, HBD 2, PSA 94.89, QED 0.77
Compound (SMILES): CNc1ccc(-c2ccncc2)nc1C(N)=O
InChIKey: UWTHLLOIVQONEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha phosphorylation in human TNFalpha-stimulated U937 cells treated 1 hr before by ELISA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 228.25, ALogP 1.28, HBA 4, HBD 2, PSA 80.9, QED 0.83
Compound (SMILES): NC(=O)c1nc(-c2ccncc2)c2ccccn12
InChIKey: ARICZFDHNYPVCC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46734
Assay: Inhibition of MKK3 (unknown origin) using [gamma-33P]-ATP after 20 mins by radiometric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 238.25, ALogP 1.5, HBA 4, HBD 1, PSA 73.28, QED 0.73
Compound (SMILES): NC(=O)c1nc(-c2ccns2)c2ccccn12
InChIKey: YTNDIPNEFMPJKF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46734
Assay: Inhibition of MKK3 (unknown origin) using [gamma-33P]-ATP after 20 mins by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 244.28, ALogP 1.56, HBA 5, HBD 1, PSA 73.28, QED 0.74
Compound (SMILES): CCOC(=O)N1CCC(Nc2ncc3cc(Oc4ccc(F)cc4F)c(=O)n(C)c3n2)CC1
InChIKey: CPDLXBDVVJCDEQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 459.45, ALogP 3.43, HBA 8, HBD 1, PSA 98.58, QED 0.62
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: VTLGULPGZSNOSU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 465.48, ALogP 2.23, HBA 8, HBD 1, PSA 106.42, QED 0.62
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCNCC3)nc21
InChIKey: GNRWBVNBKBFCAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 10930 nM (pChEMBL 4.960000038146973)
Descriptors: MW 387.39, ALogP 2.56, HBA 7, HBD 2, PSA 81.07, QED 0.72
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCCC3)nc21
InChIKey: MFNOQAZZZQNNRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 372.38, ALogP 3.75, HBA 6, HBD 1, PSA 69.04, QED 0.76
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21
InChIKey: XEDGIPZEQQIPKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 479.49, ALogP 4.1, HBA 8, HBD 2, PSA 92.51, QED 0.45
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NCc3cccc(C(F)(F)F)c3)nc21
InChIKey: IJYAKYLQMNFAJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 462.38, ALogP 5.03, HBA 6, HBD 1, PSA 69.04, QED 0.42
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(Oc4ccc(F)cc4F)c(=O)n(C)c3n2)CC1
InChIKey: XOEYHIASLQUJLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 444.49, ALogP 2.45, HBA 8, HBD 1, PSA 75.52, QED 0.56
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCCCC3)nc21
InChIKey: IRALUAJNHAVHJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 16140 nM (pChEMBL 4.789999961853027)
Descriptors: MW 386.4, ALogP 4.14, HBA 6, HBD 1, PSA 69.04, QED 0.73
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCCCCC3)nc21
InChIKey: HQZLFWDMIGHLJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 400.43, ALogP 4.53, HBA 6, HBD 1, PSA 69.04, QED 0.65
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NCCCNS(C)(=O)=O)nc21
InChIKey: QSLWILMHBLDNFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 439.44, ALogP 1.75, HBA 8, HBD 2, PSA 115.21, QED 0.51
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCN(S(N)(=O)=O)CC3)nc21
InChIKey: MIRPOEPPAAEKAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 466.47, ALogP 1.48, HBA 8, HBD 2, PSA 132.44, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(Oc5ccc(F)cc5F)c(=O)n(C)c4n3)cc2)CC1
InChIKey: GKYFOENZCDZOCY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 478.5, ALogP 3.89, HBA 8, HBD 1, PSA 75.52, QED 0.47
Compound (SMILES): CCn1c(C(=O)NCCN)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: AIHZCDALDCKFNK-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to vitamin D3 receptor (unknown origin) after 4 hrs using fluormone VDR red by polar screen VDR competitor assay
Measurement: IC50 = 1007 nM (pChEMBL 6)
Descriptors: MW 455.64, ALogP 4.61, HBA 5, HBD 2, PSA 86.35, QED 0.52
Compound (SMILES): CCn1c(C(=O)N(C)CCC#N)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: GXRUYGMDKDKERI-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 479.67, ALogP 5.9, HBA 5, HBD 0, PSA 75.33, QED 0.4
Compound (SMILES): C=CCN(C)C(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC
InChIKey: SNDHMMSSNKOUPG-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 466.67, ALogP 6.17, HBA 4, HBD 0, PSA 51.54, QED 0.37
Compound (SMILES): CCn1c(C(=O)N(C)c2ccccc2)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: WGQODCSRFCECQR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 502.7, ALogP 7.19, HBA 4, HBD 0, PSA 51.54, QED 0.29
Compound (SMILES): CCn1c(C(=O)N(CCC#N)CCC#N)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: CTLHKPXBIYJSSE-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 518.7, ALogP 6.19, HBA 6, HBD 0, PSA 99.12, QED 0.31
Compound (SMILES): C#CC(C)OC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC
InChIKey: ATBKCVBDXXLUSH-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 465.63, ALogP 6.1, HBA 5, HBD 0, PSA 57.53, QED 0.31
Compound (SMILES): C#CCCOC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC
InChIKey: XOCGQGUVWDJAPB-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 465.63, ALogP 6.1, HBA 5, HBD 0, PSA 57.53, QED 0.23
Compound (SMILES): CCOC(=O)CC(C)OC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC
InChIKey: YKUPUOQYIDHYBE-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 527.7, ALogP 6.42, HBA 7, HBD 0, PSA 83.83, QED 0.28
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC)C(=O)OC
InChIKey: UVOMHWURJJDCFE-IOONVTFDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 542.76, ALogP 6.03, HBA 6, HBD 2, PSA 89.79, QED 0.3
Compound (SMILES): CCOC(=O)CN(C)C(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC
InChIKey: HRRSCABSNWYWJU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 514.71, ALogP 5.34, HBA 6, HBD 1, PSA 81, QED 0.39
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC
InChIKey: ZMUCFXCNCANRBX-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 513.77, ALogP 5.78, HBA 5, HBD 2, PSA 66.73, QED 0.34
Compound (SMILES): CCn1c(C(=O)NCCN(C)C)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: RKGWJOSSRVJORN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 485.71, ALogP 5, HBA 5, HBD 2, PSA 66.73, QED 0.44
Compound (SMILES): CCn1c(C(=O)NCCCN(C)C)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: IPCGGKHSMHMGPH-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to vitamin D3 receptor (unknown origin) after 4 hrs using fluormone VDR red by polar screen VDR competitor assay
Measurement: IC50 = 196.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 499.74, ALogP 5.39, HBA 5, HBD 2, PSA 66.73, QED 0.36
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC
InChIKey: VMSJVXXGUPPMBZ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to vitamin D3 receptor (unknown origin) after 4 hrs using fluormone VDR red by polar screen VDR competitor assay
Measurement: IC50 = 71.06 nM (pChEMBL 7.150000095367432)
Descriptors: MW 527.79, ALogP 6.17, HBA 5, HBD 2, PSA 66.73, QED 0.27
Compound (SMILES): C#CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC
InChIKey: UBHJGCOFTUTHKP-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to vitamin D3 receptor (unknown origin) after 4 hrs using fluormone VDR red by polar screen VDR competitor assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.64, ALogP 5.07, HBA 4, HBD 2, PSA 63.49, QED 0.49
Compound (SMILES): CCn1c(C(=O)NCC(OC)OC)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: MMOKGPDBUYJSAM-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to vitamin D3 receptor (unknown origin) after 4 hrs using fluormone VDR red by polar screen VDR competitor assay
Measurement: IC50 = 5235 nM (pChEMBL 5.28000020980835)
Descriptors: MW 502.7, ALogP 5.06, HBA 6, HBD 2, PSA 81.95, QED 0.37
Compound (SMILES): CCn1c(C(=O)NCCCN2CCOCC2)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: CFKHAUNRVBULOY-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to vitamin D3 receptor (unknown origin) after 4 hrs using fluormone VDR red by polar screen VDR competitor assay
Measurement: IC50 = 1189 nM (pChEMBL 5.920000076293945)
Descriptors: MW 541.78, ALogP 5.16, HBA 6, HBD 2, PSA 75.96, QED 0.34
Compound (SMILES): CCn1c(C(=O)NCCBr)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: SDTHXLKLZPRGNH-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 521.54, ALogP 5.83, HBA 4, HBD 2, PSA 63.49, QED 0.37
Compound (SMILES): CCn1c(C(=O)NCCN)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: RYOWOAPLNDUBDH-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to vitamin D3 receptor (unknown origin) after 4 hrs using fluormone VDR red by polar screen VDR competitor assay
Measurement: IC50 = 194.3 nM (pChEMBL 6.710000038146973)
Descriptors: MW 457.66, ALogP 4.4, HBA 5, HBD 3, PSA 89.51, QED 0.47
Compound (SMILES): CCn1c(C(=O)N(C)CCC#N)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: RDIDUJHUWGPJHX-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 481.68, ALogP 5.69, HBA 5, HBD 1, PSA 78.49, QED 0.45
Compound (SMILES): C=CCN(C)C(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC
InChIKey: WSUWBVIBKSZOHR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.68, ALogP 5.97, HBA 4, HBD 1, PSA 54.7, QED 0.41
Compound (SMILES): CCn1c(C(=O)N(C)c2ccccc2)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: XGYHARMEUQCIIT-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 504.72, ALogP 6.98, HBA 4, HBD 1, PSA 54.7, QED 0.32
Compound (SMILES): CCn1c(C(=O)N(CCC#N)CCC#N)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: XYSULCHOWIQAMZ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to vitamin D3 receptor (unknown origin) after 4 hrs using fluormone VDR red by polar screen VDR competitor assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.72, ALogP 5.98, HBA 6, HBD 1, PSA 102.28, QED 0.35
Compound (SMILES): C#CC(C)OC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC
InChIKey: GOLNVBLQDIWRSG-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.65, ALogP 5.89, HBA 5, HBD 1, PSA 60.69, QED 0.35
Compound (SMILES): C#CCCOC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC
InChIKey: OKHZJVFNZDYQND-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 467.65, ALogP 5.89, HBA 5, HBD 1, PSA 60.69, QED 0.25
Compound (SMILES): CCn1c(C(=O)OC(C)CCO)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: FVPJYEHIDNISBW-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 485.67, ALogP 5.84, HBA 6, HBD 1, PSA 77.76, QED 0.38
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC)C(=O)O
InChIKey: BEOYYCCAKZZHCT-HRFSGMKKSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to vitamin D3 receptor (unknown origin) after 4 hrs using fluormone VDR red by polar screen VDR competitor assay
Measurement: IC50 = 563.6 nM (pChEMBL 6.25)
Descriptors: MW 526.72, ALogP 6.15, HBA 5, HBD 2, PSA 97.63, QED 0.33
Compound (SMILES): CCn1c(C(=O)N(C)CC(=O)O)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: VGRFYHMXBZGNBO-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 484.64, ALogP 5.07, HBA 5, HBD 1, PSA 88.84, QED 0.48
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC)C(=O)O
InChIKey: XVDLXGBGDRSWNJ-MNDZQCTGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to vitamin D3 receptor (unknown origin) after 4 hrs using fluormone VDR red by polar screen VDR competitor assay
Measurement: IC50 = 389.3 nM (pChEMBL 6.409999847412109)
Descriptors: MW 528.73, ALogP 5.94, HBA 5, HBD 3, PSA 100.79, QED 0.3
Compound (SMILES): CCn1c(C(=O)N(C)CC(=O)O)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: RJOKENULOPLEAD-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 486.65, ALogP 4.86, HBA 5, HBD 2, PSA 92, QED 0.47
Compound (SMILES): CCn1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: UJLNNYJBRRDQHP-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 572.67, ALogP 8.07, HBA 5, HBD 1, PSA 69.56, QED 0.25
Compound (SMILES): CCn1c(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: DQRNPBMOORUAGD-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 556.67, ALogP 8.19, HBA 4, HBD 1, PSA 60.33, QED 0.27
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(C(CC)(CC)c3ccc(OCC(=O)C(C)(C)C)c(C)c3)n2CC)cc1
InChIKey: AKTUPAJKHJBMDQ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 532.73, ALogP 7.57, HBA 5, HBD 1, PSA 69.56, QED 0.26
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)c2ccc(C(CC)(CC)c3ccc(OCC(=O)C(C)(C)C)c(C)c3)n2CC)cc1
InChIKey: UCMLPRAQJIEGPA-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 561.72, ALogP 7.31, HBA 7, HBD 0, PSA 83.83, QED 0.17
Compound (SMILES): CCn1c(C(=O)Oc2ccc(CC(=O)OC)cc2)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: WJMAQVZUIRTCFF-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 561.72, ALogP 6.85, HBA 7, HBD 0, PSA 83.83, QED 0.18
Compound (SMILES): CCn1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: ZOPBDFIGFLFYKK-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 574.68, ALogP 7.86, HBA 5, HBD 2, PSA 72.72, QED 0.24
Compound (SMILES): CCn1c(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: QCMWQYRABQRACS-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 558.69, ALogP 7.98, HBA 4, HBD 2, PSA 63.49, QED 0.27
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(C(CC)(CC)c3ccc(OCC(O)C(C)(C)C)c(C)c3)n2CC)cc1
InChIKey: GPNLJYGOBUPCEA-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to vitamin D3 receptor (unknown origin) after 4 hrs using fluormone VDR red by polar screen VDR competitor assay
Measurement: IC50 = 9245 nM (pChEMBL 5.03000020980835)
Descriptors: MW 534.74, ALogP 7.36, HBA 5, HBD 2, PSA 72.72, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)c2ccc(C(CC)(CC)c3ccc(OCC(O)C(C)(C)C)c(C)c3)n2CC)cc1
InChIKey: IJSOHZKSDYRBEP-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 563.74, ALogP 7.1, HBA 7, HBD 1, PSA 86.99, QED 0.19
Compound (SMILES): CCn1c(C(=O)Oc2ccc(CCO)cc2)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: XRPXMZSVMIJCHA-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 535.73, ALogP 6.46, HBA 6, HBD 2, PSA 80.92, QED 0.21
Compound (SMILES): CCn1c(C(=O)OCc2ccccn2)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: SYRMFJYAABGDRA-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.67, ALogP 6.67, HBA 6, HBD 0, PSA 70.42, QED 0.27
Compound (SMILES): CCn1c(C(=O)OCc2ccc(F)cc2)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: MZQUQUYQIXGFEO-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 521.67, ALogP 7.41, HBA 5, HBD 0, PSA 57.53, QED 0.25
Compound (SMILES): CCn1c(C(=O)OCc2ccccn2)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: UOONFINNNBIKLO-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.69, ALogP 6.46, HBA 6, HBD 1, PSA 73.58, QED 0.3
Compound (SMILES): CCn1c(C(=O)OCc2ccc(F)cc2)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: CQZJYRAJZWVADQ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.69, ALogP 7.2, HBA 5, HBD 1, PSA 60.69, QED 0.27
Compound (SMILES): c1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIKey: NDVMKBNLMALCNS-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 254.34, ALogP 2.21, HBA 4, HBD 0, PSA 33.95, QED 0.82
Compound (SMILES): Fc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIKey: AGNZBWKVIGAWTQ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 272.33, ALogP 2.35, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): Fc1cccc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1
InChIKey: TZWVPYLQJDFQHL-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 272.33, ALogP 2.35, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): Fc1ccccc1-c1cn([C@H]2CN3CCC2CC3)nn1
InChIKey: WRCUUOXERDRINO-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 272.33, ALogP 2.35, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): Fc1ccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)cc1
InChIKey: AGNZBWKVIGAWTQ-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 272.33, ALogP 2.35, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): COc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIKey: GWBPYTYNJXQZBC-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 284.36, ALogP 2.22, HBA 5, HBD 0, PSA 43.18, QED 0.87
Compound (SMILES): COc1cccc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1
InChIKey: ICKPJMDBIACNSE-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 284.36, ALogP 2.22, HBA 5, HBD 0, PSA 43.18, QED 0.87
Compound (SMILES): COc1ccccc1-c1cn([C@H]2CN3CCC2CC3)nn1
InChIKey: WMZMGBACYRYVMT-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 284.36, ALogP 2.22, HBA 5, HBD 0, PSA 43.18, QED 0.87
Compound (SMILES): Clc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIKey: KQGNKAAITKKYII-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 288.78, ALogP 2.87, HBA 4, HBD 0, PSA 33.95, QED 0.85
Compound (SMILES): Clc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1Cl
InChIKey: JXAKJSZCQZGXGQ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 323.23, ALogP 3.52, HBA 4, HBD 0, PSA 33.95, QED 0.85
Compound (SMILES): Fc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1F
InChIKey: FEDHAGZLNABCQU-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 290.32, ALogP 2.49, HBA 4, HBD 0, PSA 33.95, QED 0.85
Compound (SMILES): COc1ccc2cc(-c3cn([C@H]4CN5CCC4CC5)nn3)ccc2c1
InChIKey: XVIFTSZUMCSORH-FQEVSTJZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 334.42, ALogP 3.37, HBA 5, HBD 0, PSA 43.18, QED 0.74
Compound (SMILES): c1cc(-c2cn([C@H]3CN4CCC3CC4)nn2)ccn1
InChIKey: SUCQKPOGXBPJAZ-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 255.32, ALogP 1.61, HBA 5, HBD 0, PSA 46.84, QED 0.82
Compound (SMILES): c1csc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1
InChIKey: RLSJCSATASWUOZ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 260.37, ALogP 2.27, HBA 5, HBD 0, PSA 33.95, QED 0.83
Compound (SMILES): OCc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIKey: KDGWWMMTPTVBKN-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 284.36, ALogP 1.7, HBA 5, HBD 1, PSA 54.18, QED 0.93
Compound (SMILES): Fc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cn1
InChIKey: BFHAQTHGFRDUIW-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 273.31, ALogP 1.75, HBA 5, HBD 0, PSA 46.84, QED 0.78
Compound (SMILES): COc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cn1
InChIKey: ZAJJVDMVNNIVOE-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 285.35, ALogP 1.62, HBA 6, HBD 0, PSA 56.07, QED 0.86