lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncccc1-c1nc2cc(C3CCCC3)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: NSAYDSOCAFUODA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human AN3CA cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 488.6, ALogP 5.65, HBA 6, HBD 2, PSA 98.72, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CC(=O)Nc5ccccc5)cc4)c3n2)c1
InChIKey: HELQJUWSTQCERT-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 553.63, ALogP 5.87, HBA 7, HBD 3, PSA 127.82, QED 0.23
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CC(=O)Nc5cccc(F)c5)cc4)c3n2)c1
InChIKey: XZDBUFJDOOKECF-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 571.62, ALogP 6.01, HBA 7, HBD 3, PSA 127.82, QED 0.22
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(CC(=O)Nc2ccccc2)cc1
InChIKey: ZGLFXQWORRZAMQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 497.56, ALogP 5.31, HBA 7, HBD 2, PSA 111.61, QED 0.32
Compound (SMILES): Nc1ncccc1-c1nc2cc(-c3ccccc3)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: GBDIQLKYOXQPND-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human A2780 cells assessed as phosphorylation PRAS40 at T246 after 2 hrs by Western Blot analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 496.57, ALogP 5.66, HBA 6, HBD 2, PSA 98.72, QED 0.31
Compound (SMILES): Nc1ncccc1-c1nc2cc(-c3cccnc3)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: WVQVQQXBOHNXQR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human A2780 cells assessed as phosphorylation PRAS40 at T246 after 2 hrs by Western Blot analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 497.56, ALogP 5.06, HBA 7, HBD 2, PSA 111.61, QED 0.33
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: CUYYDAXVKOOZIZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 497.56, ALogP 5.06, HBA 7, HBD 2, PSA 111.61, QED 0.33
Compound (SMILES): Nc1ncccc1-c1nc2cc(-c3cccnc3)cnc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1
InChIKey: UPHGVXCHTAFIFV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human A2780 cells assessed as phosphorylation PRAS40 at T246 after 2 hrs by Western Blot analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 515.55, ALogP 5.2, HBA 7, HBD 2, PSA 111.61, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5ccccc5)cc4)c3n2)c1
InChIKey: ODXGZMFSEOVGAX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 553.63, ALogP 5.62, HBA 7, HBD 3, PSA 127.82, QED 0.24
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: AOMCLUHHIWNPGC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 496.57, ALogP 5.66, HBA 6, HBD 2, PSA 98.72, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)c1
InChIKey: WFDHLKUQFQCHKF-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 571.62, ALogP 5.76, HBA 7, HBD 3, PSA 127.82, QED 0.22
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1
InChIKey: BGRFUXZINUEIPZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 515.55, ALogP 5.2, HBA 7, HBD 2, PSA 111.61, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(-n2c(-c3cccnc3N)nc3cccnc32)cc1
InChIKey: ZRZWDPLGTAJRFF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length unphosphorylated AKT1 (1 to 480 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 343.43, ALogP 4.36, HBA 5, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): Cc1cc(O)n2nc(SCc3ccc(Br)cc3)nc2n1
InChIKey: XCRINJIKSPXNSY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 351.23, ALogP 3.19, HBA 6, HBD 1, PSA 63.31, QED 0.73
Compound (SMILES): COc1ccc(CSc2nc3nc(C)cc(O)n3n2)cc1
InChIKey: GEWWMMXWWCLMBP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 302.36, ALogP 2.44, HBA 7, HBD 1, PSA 72.54, QED 0.75
Compound (SMILES): Cc1cc(O)n2nc(SCc3ccccc3[N+](=O)[O-])nc2n1
InChIKey: KOYHPHUKFRMCMG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.33, ALogP 2.34, HBA 8, HBD 1, PSA 106.45, QED 0.45
Compound (SMILES): Cc1cc(O)n2nc(SCc3ccc(Cl)c(Cl)c3)nc2n1
InChIKey: XZVRFRHBOYSJSM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 341.22, ALogP 3.74, HBA 6, HBD 1, PSA 63.31, QED 0.74
Compound (SMILES): Cc1cc(O)n2nc(SCc3c(Cl)cccc3Cl)nc2n1
InChIKey: YLLDHXHYUHYJMK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 341.22, ALogP 3.74, HBA 6, HBD 1, PSA 63.31, QED 0.74
Compound (SMILES): Cc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1
InChIKey: VQASKKWJQGYGRL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 341.22, ALogP 3.74, HBA 6, HBD 1, PSA 63.31, QED 0.74
Compound (SMILES): Cc1cc(C)cc(CSc2nc3nc(C)cc(O)n3n2)c1
InChIKey: GULQHTUNJHVSQQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 300.39, ALogP 3.05, HBA 6, HBD 1, PSA 63.31, QED 0.75
Compound (SMILES): CCc1cc(O)n2nc(SCc3ccc(Cl)cc3)nc2n1
InChIKey: XVIPGTAVUQGDMR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.81, ALogP 3.34, HBA 6, HBD 1, PSA 63.31, QED 0.75
Compound (SMILES): CCc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1
InChIKey: HVAYQTZQQDSNCH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.25, ALogP 3.99, HBA 6, HBD 1, PSA 63.31, QED 0.72
Compound (SMILES): Cc1cc(N)n2nc(SCc3ccccc3)nc2n1
InChIKey: YADKEMSSYKJABZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.35, ALogP 2.31, HBA 6, HBD 1, PSA 69.1, QED 0.74
Compound (SMILES): NC1=N[C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21
InChIKey: JTYGZAPMRYLRCN-HSZRJFAPSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.41, ALogP 3.69, HBA 5, HBD 1, PSA 77.05, QED 0.59
Compound (SMILES): NC1=NC(c2ccncc2)(c2cccc(-c3cncc(F)c3)c2)c2cccc(F)c21
InChIKey: HLWMPHXAKRXVIS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 398.42, ALogP 4.43, HBA 4, HBD 1, PSA 64.16, QED 0.56
Compound (SMILES): NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2cccc(F)c21
InChIKey: KJPBADHCKFUMIL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 449.41, ALogP 4.71, HBA 5, HBD 1, PSA 77.05, QED 0.46
Compound (SMILES): N#Cc1cncc(-c2cccc(C3(c4ccnc(C(F)(F)F)c4)N=C(N)c4c(F)cccc43)c2)c1
InChIKey: LWWIAXXIXLRNGA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 473.43, ALogP 5.18, HBA 5, HBD 1, PSA 87.95, QED 0.42
Compound (SMILES): NC1=NC(c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21
InChIKey: UDQUVXUVXUGJFO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 467.4, ALogP 4.85, HBA 5, HBD 1, PSA 77.05, QED 0.44
Compound (SMILES): NC1=N[C@](c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21
InChIKey: UDQUVXUVXUGJFO-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.4, ALogP 4.85, HBA 5, HBD 1, PSA 77.05, QED 0.44
Compound (SMILES): Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)n1
InChIKey: VBXIQPLJRJDWHB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 409.47, ALogP 4.31, HBA 5, HBD 1, PSA 77.05, QED 0.55
Compound (SMILES): NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21
InChIKey: HLZIYZMSCOXBTI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 421.48, ALogP 4.57, HBA 5, HBD 1, PSA 77.05, QED 0.52
Compound (SMILES): COc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)ccn1
InChIKey: OJAQXSAISVSZNQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 411.44, ALogP 3.7, HBA 6, HBD 1, PSA 86.28, QED 0.55
Compound (SMILES): NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21
InChIKey: MRXBCEQZNKUUIP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 431.42, ALogP 4.63, HBA 5, HBD 1, PSA 77.05, QED 0.51
Compound (SMILES): NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21
InChIKey: MRXBCEQZNKUUIP-DEOSSOPVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 431.42, ALogP 4.63, HBA 5, HBD 1, PSA 77.05, QED 0.51
Compound (SMILES): NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cc(F)cc(F)c21
InChIKey: XCGKBIOLPVAHCG-DEOSSOPVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 449.41, ALogP 4.77, HBA 5, HBD 1, PSA 77.05, QED 0.46
Compound (SMILES): CC#Cc1cncc(-c2cccc(C3(c4ccnc(C(F)F)c4)N=C(N)c4c(F)cccc43)c2)c1
InChIKey: JHBVXZXFCJIAJZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 468.48, ALogP 5.6, HBA 4, HBD 1, PSA 64.16, QED 0.4
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1
InChIKey: SMSWJWMOZMPDKT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 410.45, ALogP 4.3, HBA 5, HBD 1, PSA 73.39, QED 0.54
Compound (SMILES): COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)nc1C
InChIKey: DJUIWDIVXGOXBA-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 439.49, ALogP 4.31, HBA 6, HBD 1, PSA 86.28, QED 0.51
Compound (SMILES): COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1C#N
InChIKey: YFSROEJZFCNGBG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 449.49, ALogP 4.48, HBA 6, HBD 1, PSA 97.18, QED 0.5
Compound (SMILES): Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cn(C)c1=O
InChIKey: PWBMZGIIIRTNKV-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 425.47, ALogP 3.3, HBA 6, HBD 1, PSA 86.16, QED 0.55
Compound (SMILES): CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIKey: GTKXPBNPVIGANR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 9.09 nM (pChEMBL 8.039999961853027)
Descriptors: MW 439.49, ALogP 3.78, HBA 6, HBD 1, PSA 86.16, QED 0.52
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(Cc2ccc(F)c(F)c2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QOMZYLYCCSVVAE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 628.64, ALogP 5.77, HBA 5, HBD 2, PSA 91.4, QED 0.29
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KNFKWUBYODUICL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 462.47, ALogP 3.1, HBA 5, HBD 2, PSA 91.4, QED 0.62
Compound (SMILES): CCN(CC)c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ZRCFZNHSUQOKDN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 490.52, ALogP 3.88, HBA 5, HBD 2, PSA 91.4, QED 0.52
Compound (SMILES): CCCN(CCC)c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: TTZNKOBNEQGAFA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 518.58, ALogP 4.66, HBA 5, HBD 2, PSA 91.4, QED 0.42
Compound (SMILES): CCCCN(CCCC)c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AFQRVTFMZATDAB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 546.63, ALogP 5.44, HBA 5, HBD 2, PSA 91.4, QED 0.33
Compound (SMILES): CCCCN(C)c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OEVLPZUWWFFLRL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 504.55, ALogP 4.27, HBA 5, HBD 2, PSA 91.4, QED 0.47
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(C)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XVTZVRVVPOXNSG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 524.54, ALogP 4.8, HBA 5, HBD 2, PSA 91.4, QED 0.41
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NAELQCOOCWVZJT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 488.51, ALogP 3.63, HBA 5, HBD 2, PSA 91.4, QED 0.58
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC[C@H]1C(=O)OC(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ZEULETIAOMCOPN-YWZLYKJASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 588.62, ALogP 4.34, HBA 7, HBD 2, PSA 117.7, QED 0.35
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CC[C@@H](OCc2ccccc2)C1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: YFBLKKGWAFVLFT-PGRDOPGGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 594.63, ALogP 4.83, HBA 6, HBD 2, PSA 100.63, QED 0.33
Compound (SMILES): CCCCNc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XMVHQIOFHLZTCP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 490.52, ALogP 4.24, HBA 5, HBD 3, PSA 100.19, QED 0.34
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1NC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OKILNNDDRRXJNX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 516.56, ALogP 4.78, HBA 5, HBD 3, PSA 100.19, QED 0.44
Compound (SMILES): CC1CCC(Nc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: NWWQXXBHOPDTHY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 530.59, ALogP 5.02, HBA 5, HBD 3, PSA 100.19, QED 0.42
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1NCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XPLZDDGRPJSUET-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 631.69, ALogP 5.09, HBA 7, HBD 3, PSA 129.73, QED 0.33
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1Nc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HGPVGIMWHVECNL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 510.51, ALogP 4.77, HBA 5, HBD 3, PSA 100.19, QED 0.38
Compound (SMILES): Cc1ccc(Nc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIKey: XIHOVVIFTSOLQE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 538.57, ALogP 5.39, HBA 5, HBD 3, PSA 100.19, QED 0.33
Compound (SMILES): Cc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PIYAMUBGJBRZRS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 558.99, ALogP 5.74, HBA 5, HBD 3, PSA 100.19, QED 0.31
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1NCc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QCMDLBCKSGKEFB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 524.54, ALogP 4.64, HBA 5, HBD 3, PSA 100.19, QED 0.35
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1NCc1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XLXAVXBDWDBUBI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 558.99, ALogP 5.3, HBA 5, HBD 3, PSA 100.19, QED 0.31
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC=CC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: COXMYUPLYFUFJS-MZBLVXSRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes
Measurement: Ki = 2299 nM (pChEMBL 5.639999866485596)
Descriptors: MW 597.72, ALogP 1.65, HBA 6, HBD 6, PSA 176.64, QED 0.16
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC=CC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: COXMYUPLYFUFJS-KTBGKDHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in Wistar rat brain membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 597.72, ALogP 1.65, HBA 6, HBD 6, PSA 176.64, QED 0.16
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC=C[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FFXSSGPCMCLJML-QZLCNWOESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes
Measurement: Ki = 2158 nM (pChEMBL 5.670000076293945)
Descriptors: MW 583.69, ALogP 1.26, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC=C[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FFXSSGPCMCLJML-YTRKHUOHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in Wistar rat brain membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 583.69, ALogP 1.26, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NXHQOFJMQKJPHO-ABTFIVDISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in Wistar rat brain membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 587.68, ALogP 0.16, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): O=Cc1ccccc1/C=N/Nc1nc(-c2ccccc2)cs1
InChIKey: IGARVLMWRSOJOY-VCHYOVAHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH (M30 to R360 residues) by DCIP dye based analysis
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 307.38, ALogP 4.07, HBA 5, HBD 1, PSA 54.35, QED 0.44
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc(C(Cl)(Cl)Cl)c1
InChIKey: OLIGEWIXHNVIFO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using L-dihydroorotate as substrate after 10 mins by DCIP dye reduction assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 371.68, ALogP 5.38, HBA 3, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): Oc1ccc(/C=N/c2cccc3ccccc23)c(O)c1
InChIKey: RJBRMIUDYFYKSS-WOJGMQOQSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.3, ALogP 4, HBA 3, HBD 2, PSA 52.82, QED 0.69
Compound (SMILES): CC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1C
InChIKey: SBNXUOFSARYYOV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21 (DE3) using L-dihydroorotate as substrate after 10 mins by DCIP dye reduction assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 280.78, ALogP 4.36, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(Cl)cc1Cl
InChIKey: IYKYUDCCMHWRAT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using L-dihydroorotate as substrate after 10 mins by DCIP dye reduction assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 323.2, ALogP 4.86, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(O)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIKey: RXYVKJMZMCKOSL-LREOWRDNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using L-dihydroorotate as substrate after 10 mins by DCIP dye reduction assay
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 302.71, ALogP 3.64, HBA 3, HBD 2, PSA 74.6, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)C(C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1
InChIKey: NGJKWXIPEUHCJA-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Binding affinity to PDE8A1 catalytic domain (480 to 820 amino acid residues) using [3H]cGMP as substrate after 15 mins by liquid scintillation counter
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 438.88, ALogP 3.21, HBA 7, HBD 3, PSA 113.93, QED 0.43
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Br)c(OC)n1
InChIKey: KPZORBBLNOOGPP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.27, ALogP 2.47, HBA 7, HBD 1, PSA 85.81, QED 0.79
Compound (SMILES): CNc1nc(Nc2cc(Cl)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: XBDDUCQHWPYBCN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.83, ALogP 3.42, HBA 7, HBD 2, PSA 88.61, QED 0.73
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: AVURIMQQYOEIAY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 441.41, ALogP 2.77, HBA 8, HBD 2, PSA 97.84, QED 0.71
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F
InChIKey: SVEVIOJHBKLRMH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.83, ALogP 3.42, HBA 7, HBD 2, PSA 88.61, QED 0.73
Compound (SMILES): CCNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F
InChIKey: LGBCWOJYVPMCOV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.86, ALogP 3.81, HBA 7, HBD 2, PSA 88.61, QED 0.68
Compound (SMILES): CNc1nc(Nc2cc(C)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F
InChIKey: CGELVESSCKWNHU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.83, ALogP 3.71, HBA 6, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): CNc1nc(Nc2cc(C)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: TXNVISBGVPMNMN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.41, ALogP 3.07, HBA 7, HBD 2, PSA 88.61, QED 0.76
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2F)ncc1C(F)(F)F
InChIKey: LFPDXQUROLLAAU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.37, ALogP 2.9, HBA 7, HBD 2, PSA 88.61, QED 0.71
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)c(F)c2OC)ncc1C(F)(F)F
InChIKey: VAHWMDOBYWCXJU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 429.37, ALogP 2.9, HBA 7, HBD 2, PSA 88.61, QED 0.71
Compound (SMILES): CNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: XRGIIJXYVHEZPX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.37, ALogP 2.9, HBA 7, HBD 2, PSA 88.61, QED 0.71
Compound (SMILES): CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: XCFLWTZSJYBCPF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 443.4, ALogP 3.29, HBA 7, HBD 2, PSA 88.61, QED 0.66
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)c(F)cc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1
InChIKey: FKNAWDCGDQUZRV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 455.41, ALogP 3.43, HBA 7, HBD 2, PSA 88.61, QED 0.65
Compound (SMILES): CNc1nc(Nc2ccc(-c3nnnn3C)cc2Cl)ncc1C(F)(F)F
InChIKey: WWSWXMYEELUOBP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.75, ALogP 3.12, HBA 8, HBD 2, PSA 93.44, QED 0.71
Compound (SMILES): CNc1nc(Nc2cc(F)c(S(C)(=O)=O)cc2OC)ncc1C(F)(F)F
InChIKey: RJNFWPNXSNQTBW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.35, ALogP 2.83, HBA 7, HBD 2, PSA 93.21, QED 0.75
Compound (SMILES): CCNc1nc(Nc2cnc(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: XKJJSUJBECZQEP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 426.4, ALogP 2.55, HBA 8, HBD 2, PSA 101.5, QED 0.73
Compound (SMILES): CNc1nc(Nc2cnc(C3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: MDHNREUJXZPREE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 383.37, ALogP 3.58, HBA 7, HBD 2, PSA 81.19, QED 0.82
Compound (SMILES): CCNc1nc(Nc2cc(F)c(C(=O)NCC(C)(C)O)cc2OC)ncc1C(F)(F)F
InChIKey: UYQLYSMBAALBIQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 445.42, ALogP 3.32, HBA 7, HBD 4, PSA 108.4, QED 0.46
Compound (SMILES): CCNc1nc(Nc2cc3c(cc2OC)C(=O)N(CC(C)(C)O)C3)ncc1C(F)(F)F
InChIKey: ZHMRQZAPJXOLBW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.44, ALogP 3.41, HBA 7, HBD 3, PSA 99.61, QED 0.61
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(OC)n1
InChIKey: GHGGWNFLWFGEOC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.82, ALogP 2.36, HBA 7, HBD 1, PSA 85.81, QED 0.85
Compound (SMILES): Cc1cnc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)nc1
InChIKey: LATOBPWZBWTWEM-MBSDFSHPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.54, ALogP 2.71, HBA 7, HBD 2, PSA 109, QED 0.64
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(C(=O)c3ccccc3)C[C@H]2C1=O
InChIKey: POOXGNGZUXTIQE-CPJSRVTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.54, ALogP 3.25, HBA 5, HBD 2, PSA 100.29, QED 0.63
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4ccc(F)c(C#N)c4)cs3)CN(C(=O)c3cccc(F)c3)C[C@H]2C1=O
InChIKey: KBBKQWJONKDJMI-DFBJGRDBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 491.52, ALogP 3.53, HBA 5, HBD 2, PSA 100.29, QED 0.59
Compound (SMILES): CC#Cc1cncc(-c2csc([C@]34CN(C(=O)c5cccc(F)c5)C[C@H]3C(=O)N(C)C(=N)N4)c2)c1
InChIKey: ZFTDVQQMMHLYOK-LVXARBLLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 487.56, ALogP 3.28, HBA 5, HBD 2, PSA 89.39, QED 0.56
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ccc(F)cc3)C[C@H]2C1=O
InChIKey: QDOSQUWDMMMXHC-RDPSFJRHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 445.52, ALogP 3.75, HBA 5, HBD 2, PSA 83.22, QED 0.64
Compound (SMILES): CC(C)Oc1cccc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)c1
InChIKey: XVWWYKYWXIEDOL-HOFKKMOUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 485.61, ALogP 4.4, HBA 6, HBD 2, PSA 92.45, QED 0.56
Compound (SMILES): CC#Cc1cncc(-c2csc([C@]34CN(c5cccc(OC(C)C)c5)C[C@H]3C(=O)N(C)C(=N)N4)c2)c1
InChIKey: VYHWCJWNQFIBGN-CUBQBAPOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 499.64, ALogP 4.3, HBA 6, HBD 2, PSA 81.55, QED 0.51
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ccccn3)C[C@H]2C1=O
InChIKey: IDHCKDOPLBRJHJ-MBSDFSHPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.52, ALogP 3.01, HBA 6, HBD 2, PSA 96.11, QED 0.67
Compound (SMILES): CN1CC2C=C(c3cncc(Cl)c3)CC(C2)C1
InChIKey: KISYGAAWAUCCJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 8006 nM (pChEMBL 5.099999904632568)
Descriptors: MW 248.76, ALogP 3.09, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): N#Cc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: DEXLAAAKAUMETM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 225.3, ALogP 1.97, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): N#Cc1cncc(C2=C[C@H]3CNC[C@@H](C2)C3)c1
InChIKey: DEXLAAAKAUMETM-WDEREUQCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 4189 nM (pChEMBL 5.380000114440918)
Descriptors: MW 225.3, ALogP 1.97, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): Clc1cccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)c1
InChIKey: SJGHGXWQPNNDCN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 326.83, ALogP 4.54, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): Clc1ccccc1Oc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: DMDHFLXQSOBORU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 326.83, ALogP 4.54, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): COc1ccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)cc1
InChIKey: ZAGVNQCMOLWFKV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 322.41, ALogP 3.9, HBA 4, HBD 1, PSA 43.38, QED 0.93
Compound (SMILES): COc1cccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)c1
InChIKey: GIUMMCXYLUQIND-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 322.41, ALogP 3.9, HBA 4, HBD 1, PSA 43.38, QED 0.93