lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: GTYGXABMOCTPEJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 452.44, ALogP 5.63, HBA 4, HBD 2, PSA 79.9, QED 0.4
Compound (SMILES): Cc1ccc(-c2ncc(CN3CCOCC3)s2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: FPCRNQDPAAFAKL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 500.62, ALogP 5.18, HBA 7, HBD 1, PSA 76.58, QED 0.36
Compound (SMILES): Cc1ccc(-c2nccs2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: PHBQBIRMGCWSED-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 401.49, ALogP 5.34, HBA 5, HBD 1, PSA 64.11, QED 0.47
Compound (SMILES): Cc1ccc(-c2cccnc2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: GDRKANJOGSNMTE-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 395.46, ALogP 5.28, HBA 4, HBD 1, PSA 64.11, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccccn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: GWEVEYFNCPGBAA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 395.46, ALogP 5.28, HBA 4, HBD 1, PSA 64.11, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccncc2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: KIMWGVLICFOIOM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 395.46, ALogP 5.28, HBA 4, HBD 1, PSA 64.11, QED 0.48
Compound (SMILES): O=C1Cc2cc(C[C@@H](NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N3CCC(N4CCCCC4)CC3)ccc2N1
InChIKey: JWHJIIANXOMUPH-WJOKGBTCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 627.79, ALogP 3.79, HBA 5, HBD 3, PSA 117.33, QED 0.45
Compound (SMILES): O=C(N[C@H](Cc1ccc2[nH]nnc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: GTTXVOAFXQHQKC-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 613.77, ALogP 3.57, HBA 6, HBD 3, PSA 129.8, QED 0.39
Compound (SMILES): Cc1nc2cc(C[C@@H](NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N3CCC(N4CCCCC4)CC3)ccc2[nH]1
InChIKey: UWIDYEIOJDREEC-JGCGQSQUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 626.81, ALogP 4.48, HBA 5, HBD 3, PSA 116.91, QED 0.37
Compound (SMILES): O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: CCCSWRIKNOQGJG-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 614.82, ALogP 4.98, HBA 6, HBD 2, PSA 93.68, QED 0.32
Compound (SMILES): O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(C2CCNCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: JSRIYQMFTLDAFG-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 614.82, ALogP 4.74, HBA 6, HBD 3, PSA 102.47, QED 0.29
Compound (SMILES): O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC2(CC1)C(=O)Nc1ccccc12
InChIKey: UAHBZNLOIROTLO-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 599.8, ALogP 4.98, HBA 5, HBD 2, PSA 84.99, QED 0.43
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H](Cc3csc4ccccc34)C(=O)N3CCC(N4CCCCC4)CC3)CC2)c2ccccc2N1
InChIKey: BPHSSVHADQDIJG-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 613.83, ALogP 5.37, HBA 5, HBD 2, PSA 84.99, QED 0.41
Compound (SMILES): O=C1Cc2ccccc2C2(CCN(C(=O)N[C@H](Cc3csc4ccccc34)C(=O)N3CCC(N4CCCCC4)CC3)CC2)N1
InChIKey: KJJVNRSQOXHHBE-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 613.83, ALogP 4.66, HBA 5, HBD 2, PSA 84.99, QED 0.44
Compound (SMILES): O=C1NCC2(CCN(C(=O)N[C@H](Cc3csc4ccccc34)C(=O)N3CCC(N4CCCCC4)CC3)CC2)c2ccccc21
InChIKey: FRQQDORKPKVZAX-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 613.83, ALogP 4.78, HBA 5, HBD 2, PSA 84.99, QED 0.43
Compound (SMILES): CN1c2ccccc2C(=O)NC12CCN(C(=O)N[C@H](Cc1csc3ccccc13)C(=O)N1CCC(N3CCCCC3)CC1)CC2
InChIKey: XQMWQBKWTDUUBP-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 628.84, ALogP 4.67, HBA 6, HBD 2, PSA 88.23, QED 0.43
Compound (SMILES): O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC2(CC1)N=C(c1ccccc1)NC2=O
InChIKey: LMPHOXYGKFAVAU-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 626.83, ALogP 4.41, HBA 6, HBD 2, PSA 97.35, QED 0.42
Compound (SMILES): O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: SEOYWDQOGDAFAG-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 628.84, ALogP 4.43, HBA 6, HBD 2, PSA 88.23, QED 0.42
Compound (SMILES): O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O
InChIKey: GIQVCZVUJSCCTL-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 632.88, ALogP 4.94, HBA 6, HBD 2, PSA 97.35, QED 0.47
Compound (SMILES): O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC2(CC1)N=C(c1ccncc1)NC2=O
InChIKey: QFAKOKVWYSUHTO-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 627.82, ALogP 3.81, HBA 7, HBD 2, PSA 110.24, QED 0.43
Compound (SMILES): O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC2(CC1)N=C(c1cccnc1)NC2=O
InChIKey: ZCNMWXVYAOEECK-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 627.82, ALogP 3.81, HBA 7, HBD 2, PSA 110.24, QED 0.43
Compound (SMILES): O=C1Nc2ccccc2C2(CCN(C(=O)N[C@H](Cc3csc4ccccc34)C(=O)N3CCC(N4CCCCC4)CC3)CC2)O1
InChIKey: WGJMVERMPFJOTM-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 615.8, ALogP 5.55, HBA 6, HBD 2, PSA 94.22, QED 0.39
Compound (SMILES): O=C1Nc2ccccc2C2(CCN(C(=O)N[C@H](Cc3csc4ccccc34)C(=O)N3CCC(N4CCCCC4)CC3)CC2)N1
InChIKey: JQBAIBGWHDJVCY-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 614.82, ALogP 5.13, HBA 5, HBD 3, PSA 97.02, QED 0.37
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: RCRCKEODQLBHAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 331.36, ALogP 1.15, HBA 7, HBD 1, PSA 106.32, QED 0.77
Compound (SMILES): CS(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1
InChIKey: NEEIFTJBPMCSFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 289.32, ALogP 0.78, HBA 7, HBD 1, PSA 103.24, QED 0.75
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1
InChIKey: YKJGGEMOMSRCDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1
InChIKey: MMOOFFFQYJLTLQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 403.47, ALogP 1.62, HBA 7, HBD 3, PSA 130.38, QED 0.61
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)N4CCOCC4)nn3c2)c1
InChIKey: FJZKJQJIGHGNOT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.53, ALogP 1.73, HBA 8, HBD 2, PSA 130.82, QED 0.61
Compound (SMILES): CN(C)CCNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1
InChIKey: CBUZETZEKQQXJH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 460.56, ALogP 1.55, HBA 8, HBD 3, PSA 133.62, QED 0.49
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCN4CCOCC4)nn3c2)c1
InChIKey: YYWXBLUOZOOXDF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 502.6, ALogP 1.32, HBA 9, HBD 3, PSA 142.85, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(N)=O
InChIKey: LKJXIHREYWWQJH-XINBMJEESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay
Measurement: Kd = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 710.88, ALogP 0.47, HBA 8, HBD 7, PSA 228.71, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(N)=O
InChIKey: ORXRRFXMVQFHKZ-LEZLZINTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay
Measurement: Kd = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 766.99, ALogP 1.75, HBA 8, HBD 7, PSA 228.71, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(C)=O)C(C)C)C(N)=O
InChIKey: ORXRRFXMVQFHKZ-ZBVSKFKLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 766.99, ALogP 1.75, HBA 8, HBD 7, PSA 228.71, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(N)=O
InChIKey: CDISWMCLLRNTSQ-KAJBDHFLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 848.02, ALogP -0.08, HBA 10, HBD 9, PSA 286.49, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CN[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1
InChIKey: WVWCNNDRPSTJGK-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 623.76, ALogP 1.6, HBA 6, HBD 6, PSA 171.1, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(N)=O
InChIKey: AMNCUVOPDCWOMA-FKVQNEAASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 669.87, ALogP 1.75, HBA 7, HBD 7, PSA 208.4, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)C)C(=O)NCc1ccccn1
InChIKey: TZVFBLXCGCHIFW-ZPEYPUEESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 805.06, ALogP 4.31, HBA 9, HBD 6, PSA 198.51, QED 0.07
Compound (SMILES): CCC(C)CNC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O
InChIKey: JJCHUSVSNFOQEZ-FZTZLJACSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 791.01, ALogP 3.27, HBA 7, HBD 6, PSA 177.42, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(N)=O
InChIKey: CKCITZPMCRNTMC-GSOWEQMBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay
Measurement: Kd = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 613.76, ALogP 0.48, HBA 7, HBD 7, PSA 208.4, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: BURQLNQHSQGPEJ-ZSNIWDNKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 aspartic proteinase was determined
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 872.07, ALogP -2.13, HBA 12, HBD 12, PSA 364.56, QED 0.04
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CC[C@@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-VCOUNFBDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor transfected in CHO-K1 cells assessed as beta2-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: VCYQENLVFRTJIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 504.61, ALogP 5.22, HBA 6, HBD 2, PSA 120.4, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnc3occc3c2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: UBUFVRJUGFJQSI-PPJSLLJVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Mechanism based inhibition of human cytochrome P450 2D6 measured by bufurarol 1'-hydroxylation
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 653.82, ALogP 3.61, HBA 8, HBD 4, PSA 131.17, QED 0.19
Compound (SMILES): COCCOCC(CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2
InChIKey: ZTWZVMIYIIVABD-IQEXNZJNSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against Endopeptidase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 515.65, ALogP 4.07, HBA 6, HBD 2, PSA 111.16, QED 0.25
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HOJASIJITQDJDA-PPJSLLJVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for the inhibition of HIV protease
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 656.82, ALogP 3.61, HBA 7, HBD 4, PSA 131.44, QED 0.25
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(N)=O)cc1
InChIKey: PASMAMFMZLIBKE-JYJNAYRXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 522.56, ALogP -3.13, HBA 8, HBD 9, PSA 264.84, QED 0.06
Compound (SMILES): CNC(=O)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)[C@H]1CC[C@H](N)CC1
InChIKey: ISJCFAFNSYZJRO-XKRYSZRTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition against human thrombin was determined
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 471.6, ALogP 0.13, HBA 6, HBD 4, PSA 133.63, QED 0.38
Compound (SMILES): CCc1cc(C#N)ccc1Nc1c(N[C@H](C)C(C)(C)C)c(=O)c1=O
InChIKey: KDOHDKFUZYPGPN-LLVKDONJSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 325.41, ALogP 3.31, HBA 5, HBD 2, PSA 81.99, QED 0.82
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-ZTHIAPAOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: The concentration (nM) producing half-maximal inhibition of specific binding of [1251] Bolton Hunter CCK-8 to CCK receptors in the mouse cerebral cortex (CCK-B);value ranges from 1.3-3.7
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@]1(Cc2ccccc2)CCN([C@H]2c3ccccc3C[C@H]2O)C1=O
InChIKey: IZDSNPAQXFHSKV-NJSKGKFKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 570.73, ALogP 4.99, HBA 5, HBD 3, PSA 99.1, QED 0.34
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CC(=O)O)Cc1ccc(F)cc1
InChIKey: UZOOGOCMUARFDV-FPRYDEEZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound was evaluated for the binding affinity towards rat pancreatic Cholecystokinin type A receptor
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 575.68, ALogP 5.36, HBA 4, HBD 4, PSA 120.52, QED 0.26
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](O)C3)[C@H](C)[C@@H](O)CC1=O)[C@@H](C)C[C@@H]2OC
InChIKey: TXWGCZQZVCMIHR-PQKLHFQNSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to bind the major cystolic receptor FK506 binding protein 12 by using competitive binding assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 777.99, ALogP 3.82, HBA 12, HBD 4, PSA 189.36, QED 0.18
Compound (SMILES): CC(C)CNC(=O)/C=C/[C@@H]1C[C@H]1[C@@H]1C[C@H]1[C@@H]1C[C@H]1[C@@H]1C[C@H]1[C@@H]1C[C@H]1/C=C/[C@@H]1C[C@H]1C
InChIKey: SZYJBOHZBFNTMP-YPHXIUFTSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was measured for its inhibitory activity against cholesteryl ester transfer protein (CETP)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.64, ALogP 5.71, HBA 1, HBD 1, PSA 29.1, QED 0.36
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-QRCSZXLUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: The compound was evaluated for the inhibition of binding of [3H]-PD 140376 to Cholecystokinin type B receptor in guinea pig cortex.
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(Cl)cc32)[nH]1
InChIKey: XLBQNZICMYZIQT-GHXNOFRVSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.74, ALogP 3.78, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: IYLCQJSWFWQHCD-AIIVFDHXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro enzyme inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 673.85, ALogP 4.22, HBA 8, HBD 4, PSA 129.59, QED 0.2
Compound (SMILES): CC(=O)[C@@]1(N)CC[C@@H]2[C@H](C(=O)O)[C@@H]21
InChIKey: UGIUXHLMCCHJBN-AYHNYZOXSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human GLT1 expressed in Xenopus laevis Oocytes assessed as reduction of [3H]-glutamate uptake after 10 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 183.21, ALogP 0.01, HBA 3, HBD 2, PSA 80.39, QED 0.63
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OC1CCOC1
InChIKey: PKJPLBXKJRGYRL-PKOCZGAHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 558.68, ALogP 3.5, HBA 6, HBD 4, PSA 117.12, QED 0.29
Compound (SMILES): Brc1c(NC2=NCCN2)ccc2nccnc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: QZHBYNSSDLTCRG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: PDSP Secondary Binding target: ADRA1B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 4196.63 nM (pChEMBL 5.380000114440918)
Descriptors: MW 292.14, ALogP 1.76, HBA 5, HBD 2, PSA 62.2, QED 0.84
Compound (SMILES): NCC(O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: WNPNNLQNNJQYFA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LBOPECYONBDFEM-MERQFXBCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YCAMCDZPALUJIJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha form CXCR4 expressed in CHO cells by scintillation counting
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 479.72, ALogP 4.68, HBA 6, HBD 1, PSA 56.22, QED 0.28
Compound (SMILES): CCN1CCC(CC(=O)Nc2n[nH]c3nnc(-c4cccc(F)c4F)cc23)CC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: MBCMENLQMHIZRZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 41052.3 nM (pChEMBL 4.389999866485596)
Descriptors: MW 400.43, ALogP 3.36, HBA 5, HBD 2, PSA 86.8, QED 0.69
Compound (SMILES): CCN1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: IZHQZRNVMNTCAO-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 29062.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 448.39, ALogP 4.51, HBA 5, HBD 2, PSA 73.91, QED 0.6
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccccc4)nc3)C[C@@H]2C1.O=C(O)C(O)C(O)C(=O)O
InChIKey: VGZXRTFCNKGBJB-FAESNJTISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 279.39, ALogP 2.75, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): Cc1cccc(-c2ccc(N3C[C@H]4CN(C)C[C@H]4C3)cn2)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: SPZLALCHJDBISI-OKZTUQRJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 293.41, ALogP 3.05, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): COc1cccc(-c2ccc(N3C[C@H]4CN(C)C[C@H]4C3)cn2)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: NQYWRKPWKCVPSV-FAESNJTISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 309.41, ALogP 2.76, HBA 4, HBD 0, PSA 28.6, QED 0.87
Compound (SMILES): Cc1ccccc1-c1ccc(N2C[C@H]3CN(C)C[C@H]3C2)nn1.O=C(O)C(O)C(O)C(=O)O
InChIKey: XVOLKMBXDHPVCO-KBGJBQQCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 294.4, ALogP 2.45, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC.O=C(O)C(O)C(O)C(=O)O
InChIKey: QULBVRZTKPQGCR-SBSPUUFOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.24, ALogP 2.92, HBA 4, HBD 2, PSA 61.8, QED 0.86
Compound (SMILES): C=CCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13.O=C(O)C(O)C(O)C(=O)O
InChIKey: FWMLYVACGDQRFU-XGYIHCQZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.42, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YGULWPYYGQCFMP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 9606 nM (pChEMBL 5.019999980926514)
Descriptors: MW 267.37, ALogP 1.61, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21.C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIKey: AJZJIYUOOJLBAU-VJOCCTOCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 298.46, ALogP 4.49, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): O.O=C(O)C(O)C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: KJJRKCWDAHTVRL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 395.43, ALogP 2.42, HBA 5, HBD 1, PSA 75.17, QED 0.67
Compound (SMILES): CN1CCC[C@@H]1c1cccnc1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
InChIKey: RFEJUZJILGIRHQ-YQFADDPSSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): COCCc1ccc(OC[C@H](O)CNC(C)C)cc1.COCCc1ccc(OC[C@H](O)CNC(C)C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YGULWPYYGQCFMP-XZPBZCASSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.37, ALogP 1.61, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: DMPRDSPPYMZQBT-QZQJNTOXSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: FFYMSFGBEJMSFP-ZOEDVAEJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: DMBKHRMAGYYBJM-JAXOOIEVSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): C[C@H](N)[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
InChIKey: DUIFOMJYEIAMGH-RNSMDNJLSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 167.21, ALogP 0.77, HBA 3, HBD 3, PSA 66.48, QED 0.61
Compound (SMILES): Cc1ccsc1/C=C\C1=NCCCN1C.O=C(O)C(O)C(O)C(=O)O
InChIKey: GGXQONWGCAQGNA-MKWAYWHRSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 220.34, ALogP 2.8, HBA 3, HBD 0, PSA 15.6, QED 0.75
Compound (SMILES): CN1CCCN=C1/C=C\c1cccs1.O=C(O)C(O)C(O)C(=O)O
InChIKey: VWRCYAZJKNPEQR-YSMBQZINSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 206.31, ALogP 2.5, HBA 3, HBD 0, PSA 15.6, QED 0.73
Compound (SMILES): C[C@H](CCC(=O)[O-])[C@H]1[C@H](O)C[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+]
InChIKey: PTTYZBLREJLCIM-NPFFAUDLSA-M
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.58, ALogP 3.45, HBA 4, HBD 4, PSA 97.99, QED 0.57
Compound (SMILES): C[C@H](CCC(=O)[O-])[C@H]1[C@@H](O)C[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+]
InChIKey: PTTYZBLREJLCIM-PANRSKQGSA-M
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrs
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 408.58, ALogP 3.45, HBA 4, HBD 4, PSA 97.99, QED 0.57
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)[O-])[C@H](O)C[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.[Na+]
InChIKey: FJWJKQXCFIAJTO-YLUKLHMZSA-M
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrs
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)[O-])[C@@H](O)C[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.[Na+]
InChIKey: FJWJKQXCFIAJTO-DNTMIVBCSA-M
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrs
Measurement: EC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): N#Cc1cnn2c(N)cc(-c3cccs3)nc12
InChIKey: BUZJMSXTYXPIDN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 241.28, ALogP 1.91, HBA 6, HBD 1, PSA 80, QED 0.71
Compound (SMILES): N#Cc1cnn2c(N)cc(-c3ccccc3)nc12
InChIKey: OFOBESMNUFHZLF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 235.25, ALogP 1.85, HBA 5, HBD 1, PSA 80, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(N)n3ncc(C#N)c3n2)cc1
InChIKey: QHSBQHSGTFDHBA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 265.28, ALogP 1.86, HBA 6, HBD 1, PSA 89.23, QED 0.76
Compound (SMILES): N#Cc1cnn2c(N)cc(-c3ccc(F)cc3)nc12
InChIKey: MSGQJJJSDMXGKE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 253.24, ALogP 1.99, HBA 5, HBD 1, PSA 80, QED 0.72
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(-c3cccs3)nc12
InChIKey: STCOLNQHSDHOJI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 281.34, ALogP 2.9, HBA 6, HBD 1, PSA 66.01, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(NC3CC3)n3ncc(C#N)c3n2)cc1
InChIKey: UNLDASRNKRNZMS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 305.34, ALogP 2.85, HBA 6, HBD 1, PSA 75.24, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(Nc3ccn(C)n3)n3ncc(C#N)c3n2)cc1
InChIKey: GPDNKMBIWFHBEU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 345.37, ALogP 2.75, HBA 8, HBD 1, PSA 93.06, QED 0.61
Compound (SMILES): COc1ccncc1-c1cc(NC2CC2)n2ncc(C#N)c2n1
InChIKey: HGMNQQGPCLCZPO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 306.33, ALogP 2.25, HBA 7, HBD 1, PSA 88.13, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: DVDLZLUKYIFIOR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 371.4, ALogP 3.08, HBA 7, HBD 2, PSA 100.04, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2cnn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: FQGPBKNLANMDDC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 372.39, ALogP 2.47, HBA 8, HBD 2, PSA 112.93, QED 0.57
Compound (SMILES): CC(=O)Nc1cnc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: SYFFUKLBOFFLLY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 372.39, ALogP 2.47, HBA 8, HBD 2, PSA 112.93, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2c(c1)N(c1cc(NC3CC3)n3ncc(C#N)c3n1)CC2
InChIKey: JBLXCCVARALZCK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.42, ALogP 2.83, HBA 7, HBD 2, PSA 98.35, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc2c(c1)N(c1cc(NC3CC3)n3ncc(C#N)c3n1)CCO2
InChIKey: LGRLBWYRAJOCHJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 389.42, ALogP 2.66, HBA 8, HBD 2, PSA 107.58, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc2c(c1)N(c1cc(NC3CC3)n3ncc(C#N)c3n1)CCC2
InChIKey: SKNLEANJYIIITK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 387.45, ALogP 3.22, HBA 7, HBD 2, PSA 98.35, QED 0.71
Compound (SMILES): CC(=O)Nc1cc2c(ccn2-c2cc(NC3CC3)n3ncc(C#N)c3n2)cc1C
InChIKey: VTLVHYIODZODFB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.43, ALogP 3.39, HBA 7, HBD 2, PSA 100.04, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc2ccn(-c3cc(Nc4ccn(C)n4)n4ncc(C#N)c4n3)c2c1
InChIKey: DDSXGXPBOKBKAJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.43, ALogP 2.98, HBA 9, HBD 2, PSA 117.86, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc2ccn(-c3cc(NC4COC4)n4ncc(C#N)c4n3)c2c1
InChIKey: DGZDPMXIIKQRKT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.4, ALogP 2.31, HBA 8, HBD 2, PSA 109.27, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc2ccn(-c3cc(NCCCCO)n4ncc(C#N)c4n3)c2c1
InChIKey: NUDFPMSBYIFHBD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.45, ALogP 2.69, HBA 8, HBD 3, PSA 120.27, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc2ccn(-c3cc(NCCN4CCOCC4)n4ncc(C#N)c4n3)c2c1
InChIKey: JHMIUNVPZXHSGW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.5, ALogP 2.25, HBA 9, HBD 2, PSA 112.51, QED 0.47