lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccccc3Cl)cc2[nH]1
InChIKey: JBVZJUHTCXXPSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 314.78, ALogP 4.02, HBA 2, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccccc3CC)cc2[nH]1
InChIKey: KMGFFHGLZGTDMF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 308.39, ALogP 3.93, HBA 2, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccccc3OC)cc2[nH]1
InChIKey: DCKPAFOVVCXKFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 310.36, ALogP 3.38, HBA 3, HBD 3, PSA 79.04, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccccc3OC(F)(F)F)cc2[nH]1
InChIKey: KNAJONCJHKNCIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 168.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 364.33, ALogP 4.27, HBA 3, HBD 3, PSA 79.04, QED 0.65
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccccc3OCC)cc2[nH]1
InChIKey: ZTXAFQVGNZMNMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 324.38, ALogP 3.77, HBA 3, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccccc3OC(C)C)cc2[nH]1
InChIKey: WQTQFCFZCPXAEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 338.41, ALogP 4.16, HBA 3, HBD 3, PSA 79.04, QED 0.65
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccccc3Oc3ccccc3)cc2[nH]1
InChIKey: RAZQMHOATYACAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 1479 nM (pChEMBL 5.829999923706055)
Descriptors: MW 372.43, ALogP 5.16, HBA 3, HBD 3, PSA 79.04, QED 0.45
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3c(C)cccc3C)cc2[nH]1
InChIKey: OYXRIUTXRHQHEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 308.39, ALogP 3.99, HBA 2, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3c(C)cccc3Cl)cc2[nH]1
InChIKey: KXAZJNVQZPHESJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 328.8, ALogP 4.33, HBA 2, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3c(Cl)cccc3Cl)cc2[nH]1
InChIKey: YJSGCDMQUMTAAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 349.22, ALogP 4.68, HBA 2, HBD 3, PSA 69.81, QED 0.64
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3c(OC)cccc3OC)cc2[nH]1
InChIKey: DVNYOCVSPZHKOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 340.38, ALogP 3.39, HBA 4, HBD 3, PSA 88.27, QED 0.66
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccncc3)cc2[nH]1
InChIKey: YKDVOSGRSQHNCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 199.6 nM (pChEMBL 6.699999809265137)
Descriptors: MW 281.32, ALogP 2.77, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccnc(C)c3)cc2[nH]1
InChIKey: ONAVJMBZABWXQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 295.35, ALogP 3.07, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccncc3C)cc2[nH]1
InChIKey: OBGKKPYSHCLHAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 176.6 nM (pChEMBL 6.75)
Descriptors: MW 295.35, ALogP 3.07, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccnn3CC)cc2[nH]1
InChIKey: LSNVDENJULKCNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 171.5 nM (pChEMBL 6.769999980926514)
Descriptors: MW 298.35, ALogP 2.59, HBA 4, HBD 3, PSA 87.63, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2ccc(Oc3ccccc3Cl)cc2[nH]1
InChIKey: DHRPZHABLDFGJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 239.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 330.77, ALogP 4.15, HBA 3, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): CCNC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1
InChIKey: YSQMWNBUNGYNRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 23.13 nM (pChEMBL 7.639999866485596)
Descriptors: MW 314.37, ALogP 3, HBA 4, HBD 3, PSA 86.88, QED 0.65
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc3c(c12)OCC=C3
InChIKey: SGCHHBNZVHGDCN-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B1 (unknown origin)-mediated depentylation of resorufin pentyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 276.29, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc3c(c12)C=CCO3
InChIKey: MLKMZXXASLGEPG-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B1 (unknown origin)-mediated depentylation of resorufin pentyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 276.29, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3
InChIKey: JLXMVSQXHQXVQK-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B1 (unknown origin)-mediated depentylation of resorufin pentyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 276.29, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=c1cc(-c2cccc3c2OCC=C3)oc2ccccc12
InChIKey: WWAJBIDLBMAENY-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B1 (unknown origin)-mediated depentylation of resorufin pentyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.29, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=c1cc(-c2cccc3c2C=CCO3)oc2ccccc12
InChIKey: WATBXYALBUCQQO-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B1 (unknown origin)-mediated depentylation of resorufin pentyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.29, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=c1cc(-c2ccc3c(c2)C=CCO3)oc2ccccc12
InChIKey: RZRWTCSUOKJHKQ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B1 (unknown origin)-mediated depentylation of resorufin pentyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 276.29, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=C1c2cc(Cl)ccc2-n2c1nc1ncccc1c2=O
InChIKey: RLMFTPUHPDJABP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Indoleamine-2,3-Dioxygenase 1 Inhibitory Activity: Experimental method: IDO-1 can oxidatively cleave the indole ring of tryptophan to form N-formylkynurenine. Referring to the method in the literature (Eddy W. Yue, et al. J. Med. Chem. 2009, 52, 7364-7367), 20 nM IDO-1, 2 mM D-tryptophan, 20 mM ascorbic acid, 3.5M methyl blue and 0.2 mg/mL antioxidant enzyme were sequentially added to 50 mM potassium phosphate buffer at room temperature. Due to the formation of N-formylkynurenine, the reaction rate was recorded by the increasing absorbance of the solution at 321 nm. IC50 values were calculated using Prism GraphPad software.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 283.67, ALogP 1.98, HBA 5, HBD 0, PSA 64.85, QED 0.49
Compound (SMILES): O=C1c2cc(OC(F)(F)F)ccc2-n2c1nc1ncccc1c2=O
InChIKey: HEADOOAJSIRGQD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Indoleamine-2,3-Dioxygenase 1 Inhibitory Activity: Experimental method: IDO-1 can oxidatively cleave the indole ring of tryptophan to form N-formylkynurenine. Referring to the method in the literature (Eddy W. Yue, et al. J. Med. Chem. 2009, 52, 7364-7367), 20 nM IDO-1, 2 mM D-tryptophan, 20 mM ascorbic acid, 3.5M methyl blue and 0.2 mg/mL antioxidant enzyme were sequentially added to 50 mM potassium phosphate buffer at room temperature. Due to the formation of N-formylkynurenine, the reaction rate was recorded by the increasing absorbance of the solution at 321 nm. IC50 values were calculated using Prism GraphPad software.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 333.23, ALogP 2.22, HBA 6, HBD 0, PSA 74.08, QED 0.53
Compound (SMILES): O=C1CCCC2=C1[C@H](c1cc(O)ccc1Br)NC(=S)N2
InChIKey: XPDBCFPEFJIOLY-ZDUSSCGKSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human His-tagged Eg5 (1 to 368 amino acid residues) basal ATPase activity
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 353.24, ALogP 2.68, HBA 3, HBD 3, PSA 61.36, QED 0.68
Compound (SMILES): CC(C)Nc1c(C#N)cnc2cc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccc12
InChIKey: CFTVFFADHJZANS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 420.54, ALogP 4.38, HBA 5, HBD 1, PSA 86.09, QED 0.66
Compound (SMILES): CC(C)Nc1c(C#N)cnc2cc(-c3ccc(S(=O)(=O)N(C)C)cc3)ccc12
InChIKey: MUEGZKHXVDWCFX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 394.5, ALogP 3.84, HBA 5, HBD 1, PSA 86.09, QED 0.71
Compound (SMILES): CC(C)Nc1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)nc3)ccc12
InChIKey: MOHGDOLUGNOSHO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) Ser935 phosphorylation expressed in HEK293 cells by cell-based assay
Measurement: EC50 = 1599 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.45, ALogP 3.39, HBA 6, HBD 1, PSA 95.74, QED 0.76
Compound (SMILES): CC(C)Nc1c(C#N)cnc2cc(-c3ccc(Cl)s3)ccc12
InChIKey: DXAKWAFYSZBZEE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) Ser935 phosphorylation expressed in HEK293 cells by cell-based assay
Measurement: EC50 = 2621 nM (pChEMBL 5.579999923706055)
Descriptors: MW 327.84, ALogP 5.31, HBA 4, HBD 1, PSA 48.71, QED 0.71
Compound (SMILES): CC(C)Nc1c(C#N)cnc2ccccc12
InChIKey: VSBHCSZZUBGNFZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 211.27, ALogP 2.93, HBA 3, HBD 1, PSA 48.71, QED 0.83
Compound (SMILES): Cn1cc(-c2ccc3c(N4CCC4)c(C#N)cnc3c2)cn1
InChIKey: RFRBHBIGFBVYHA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) Ser935 phosphorylation expressed in HEK293 cells by cell-based assay
Measurement: EC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 289.34, ALogP 2.72, HBA 5, HBD 0, PSA 57.74, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(N4CCC4)c(C#N)cnc3c2)cc1
InChIKey: LWWUWOBXMWNAFL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 363.44, ALogP 3.39, HBA 5, HBD 0, PSA 74.06, QED 0.71
Compound (SMILES): CN(C)c1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: BILKHMZRPSZWEH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) Ser935 phosphorylation expressed in HEK293 cells by cell-based assay
Measurement: EC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 351.43, ALogP 3.24, HBA 5, HBD 0, PSA 74.06, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(N4CCCCC4)c(C#N)cnc3c2)cc1
InChIKey: BKPYRCWWXYYEMO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) Ser935 phosphorylation expressed in HEK293 cells by cell-based assay
Measurement: EC50 = 1599 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.5, ALogP 4.17, HBA 5, HBD 0, PSA 74.06, QED 0.67
Compound (SMILES): CN1CCN(c2c(C#N)cnc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc23)CC1
InChIKey: VYYBAUAIDUBNJT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 406.51, ALogP 2.93, HBA 6, HBD 0, PSA 77.3, QED 0.67
Compound (SMILES): CN(c1ccccc1)c1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: KJMLDFCRNLCSHF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 413.5, ALogP 4.94, HBA 5, HBD 0, PSA 74.06, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(-n4ccnc4)c(C#N)cnc3c2)cc1
InChIKey: QPLVDTOZGCQPEP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.43, ALogP 3.36, HBA 6, HBD 0, PSA 88.64, QED 0.55
Compound (SMILES): CC(=O)N(C)c1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: MCJHCRWPYNCYNF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 379.44, ALogP 3.16, HBA 5, HBD 0, PSA 91.13, QED 0.7
Compound (SMILES): C[C@@H](Nc1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)C1CC1
InChIKey: XKVQYUQVSWFLSA-CQSZACIVSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 391.5, ALogP 4.39, HBA 5, HBD 1, PSA 82.85, QED 0.7
Compound (SMILES): C[C@@H](Nc1c(C#N)cnc2cc(-c3ccc(-n4ccoc4=O)cc3)ccc12)C1CC1
InChIKey: UYHWBUQAFDQZDY-OAHLLOKOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) Ser935 phosphorylation expressed in HEK293 cells by cell-based assay
Measurement: EC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 396.45, ALogP 4.73, HBA 6, HBD 1, PSA 83.85, QED 0.53
Compound (SMILES): CC(=O)c1cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2c1NC(C)C
InChIKey: VVYDTGMJBQBMCW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 382.49, ALogP 4.33, HBA 5, HBD 1, PSA 76.13, QED 0.66
Compound (SMILES): CC(C)Nc1c(-c2nccs2)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: XNJOGSFWNTUMCN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 2893 nM (pChEMBL 5.539999961853027)
Descriptors: MW 423.56, ALogP 5.25, HBA 6, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): CC(C)Nc1c(C2=NCCN2)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: AHCANRCOOSTQSQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 88597 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.53, ALogP 3.48, HBA 6, HBD 2, PSA 83.45, QED 0.68
Compound (SMILES): CC(C)Nc1c(-c2cnn(C)c2)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: FIIGCFKJCFIXSP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 2229 nM (pChEMBL 5.650000095367432)
Descriptors: MW 420.54, ALogP 4.53, HBA 6, HBD 1, PSA 76.88, QED 0.51
Compound (SMILES): CC(C)Nc1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: PMODSKYQDPPRFZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) Ser935 phosphorylation expressed in HEK293 cells by cell-based assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 365.46, ALogP 4, HBA 5, HBD 1, PSA 82.85, QED 0.76
Compound (SMILES): CC(C)Nc1c(C#N)cnc2cc(-c3cnn(C)c3)ccc12
InChIKey: XXPMZJXWFXBNBY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) Ser935 phosphorylation expressed in HEK293 cells by cell-based assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 291.36, ALogP 3.33, HBA 5, HBD 1, PSA 66.53, QED 0.8
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2ccc3c(NC(C)C)c(C#N)cnc3c2)cc1
InChIKey: PXLHUMFWNMMUNJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) Ser935 phosphorylation expressed in HEK293 cells by cell-based assay
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 380.47, ALogP 3.5, HBA 5, HBD 2, PSA 94.88, QED 0.71
Compound (SMILES): CC(C)Nc1c(C#N)cnc2cc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc12
InChIKey: BAGFSYPSZHITKL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) Ser935 phosphorylation expressed in HEK293 cells by cell-based assay
Measurement: EC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 436.54, ALogP 3.61, HBA 6, HBD 1, PSA 95.32, QED 0.66
Compound (SMILES): Cc1ncc(-c2ccc3c(NC(C)C)c(C#N)cnc3c2)s1
InChIKey: LIDRYPOUXPJLGX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) Ser935 phosphorylation expressed in HEK293 cells by cell-based assay
Measurement: EC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 308.41, ALogP 4.36, HBA 5, HBD 1, PSA 61.6, QED 0.78
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc2ncccc2c1
InChIKey: BLKYBODYUBXWOM-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase assessed as conversion of trans-2-acyl-ACP to acyl-ACP
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 271.7, ALogP 4.39, HBA 3, HBD 1, PSA 42.35, QED 0.75
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(Oc3ccc(Cl)cc3O)s2)CC1
InChIKey: CCLFZGFJBOAQQD-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase assessed as conversion of trans-2-acyl-ACP to acyl-ACP
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 366.87, ALogP 3.56, HBA 5, HBD 1, PSA 53.01, QED 0.9
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Oc3ccc(Cl)cc3O)o2)no1
InChIKey: RGPLABHTYVGWKB-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase assessed as conversion of trans-2-acyl-ACP to acyl-ACP
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 334.72, ALogP 3.98, HBA 6, HBD 2, PSA 97.73, QED 0.75
Compound (SMILES): CC(=O)N1CCN(c2ccc(Oc3ccc(Cl)cc3O)cc2)CC1
InChIKey: YXCULPUNVLAFLE-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase assessed as conversion of trans-2-acyl-ACP to acyl-ACP
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 346.81, ALogP 3.51, HBA 4, HBD 1, PSA 53.01, QED 0.92
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc2ccccc2c1
InChIKey: PDNCXSWHFTWSBA-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase assessed as conversion of trans-2-acyl-ACP to acyl-ACP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 270.72, ALogP 4.99, HBA 2, HBD 1, PSA 29.46, QED 0.71
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(C(F)(F)F)cc1Cl
InChIKey: JNLMLXHVKQIVSC-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase assessed as conversion of trans-2-acyl-ACP to acyl-ACP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 323.1, ALogP 5.51, HBA 2, HBD 1, PSA 29.46, QED 0.79
Compound (SMILES): O=C(O)Cc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccc1
InChIKey: JFYUPKXGFNQNTK-KPKJPENVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.41, ALogP 2.6, HBA 5, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCCCC2)cc(C(F)(F)F)c1
InChIKey: FFHLOFOSIPUNDM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.41, ALogP 7.14, HBA 1, HBD 0, PSA 9.23, QED 0.47
Compound (SMILES): FC(F)(F)c1cc(COC[C@]2(c3ccccc3)CCCNCC2)cc(C(F)(F)F)c1
InChIKey: QLXHEEVESGWCHN-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 431.42, ALogP 5.95, HBA 2, HBD 1, PSA 21.26, QED 0.59
Compound (SMILES): FC(F)(F)c1cc(COC[C@@]2(c3ccccc3)CCCNCC2)cc(C(F)(F)F)c1
InChIKey: QLXHEEVESGWCHN-HXUWFJFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 431.42, ALogP 5.95, HBA 2, HBD 1, PSA 21.26, QED 0.59
Compound (SMILES): CN1CCC[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: WOJBHNJZTIILBM-NRFANRHFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 445.45, ALogP 6.29, HBA 2, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): CN1CCC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: WOJBHNJZTIILBM-OAQYLSRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.45, ALogP 6.29, HBA 2, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): CCN1CCC[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: BKZACLJXDQEZGG-QFIPXVFZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 459.47, ALogP 6.68, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CCN1CCC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: BKZACLJXDQEZGG-JOCHJYFZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.47, ALogP 6.68, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): O=P(O)(O)C(Nc1ncnc2sccc12)P(=O)(O)O
InChIKey: UAUWBUMIATVJNP-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal His6-tagged GGPPS expressed in Escherichia coli BL21(DE3) using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.18, ALogP 0.74, HBA 6, HBD 5, PSA 152.87, QED 0.51
Compound (SMILES): O=P(O)(O)C(Nc1nc(-c2ccccc2)nc2sccc12)P(=O)(O)O
InChIKey: OVNNLIKSDUSVRR-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal His6-tagged GGPPS expressed in Escherichia coli BL21(DE3) using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 401.28, ALogP 2.41, HBA 6, HBD 5, PSA 152.87, QED 0.41
Compound (SMILES): O=P(O)(O)C(Nc1ncnc2sc(-c3ccccc3)cc12)P(=O)(O)O
InChIKey: RKCFLTMAEZJQBB-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal His6-tagged GGPPS expressed in Escherichia coli BL21(DE3) using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 401.28, ALogP 2.41, HBA 6, HBD 5, PSA 152.87, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc3c(NC(P(=O)(O)O)P(=O)(O)O)ncnc3s2)cc1
InChIKey: SFWLGYOMOJOLFV-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS by isothermal titration colorimetry in absence of Mg2+ ions
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 415.3, ALogP 2.72, HBA 6, HBD 5, PSA 152.87, QED 0.4
Compound (SMILES): O=P(O)(O)C(Nc1ncnc2sc(-c3ccc4ccccc4c3)cc12)P(=O)(O)O
InChIKey: AHKZPDVODREWAP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scintillation counting analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 451.34, ALogP 3.56, HBA 6, HBD 5, PSA 152.87, QED 0.29
Compound (SMILES): N=c1oc2ccccc2cc1C(=O)Nc1cc(Br)ccc1N1CCN(Cc2ccccc2)CC1
InChIKey: HSSQZTUBGOSCDN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 = 1216 nM (pChEMBL 5.920000076293945)
Descriptors: MW 517.43, ALogP 5.25, HBA 5, HBD 2, PSA 72.57, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2NC(=O)c2cc3ccccc3oc2=N)CC1
InChIKey: OSXPQUNHURKVEQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.42, ALogP 4.98, HBA 6, HBD 2, PSA 98.87, QED 0.5
Compound (SMILES): COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCN(Cc4ccccc4)CC3)c(=N)oc12
InChIKey: UVVDQXUOAJAEPH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.45, ALogP 5.26, HBA 6, HBD 2, PSA 81.8, QED 0.34
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCN(Cc2ccccc2)CC1)c1cc2ccccc2o/c1=N\c1ccccc1
InChIKey: WAZWRCTZGZUBKE-OAPYJULQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 593.53, ALogP 7, HBA 5, HBD 1, PSA 61.08, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2NC(=O)c2cc3ccccc3o/c2=N\c2ccccc2)CC1
InChIKey: LVHTYRBZWSTDDV-IYOYZZHUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 603.52, ALogP 6.74, HBA 6, HBD 1, PSA 87.38, QED 0.28
Compound (SMILES): COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCN(Cc4ccccc4)CC3)/c(=N/c3ccccc3)oc12
InChIKey: AAYBCINOWIIZPS-ZSWXBHCYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 623.55, ALogP 7.01, HBA 6, HBD 1, PSA 70.31, QED 0.21
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCNCC1)c1cc2ccccc2o/c1=N\c1ccccc1
InChIKey: UXSNZUUICCVQKN-WCTVFOPTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 = 9267 nM (pChEMBL 5.03000020980835)
Descriptors: MW 503.4, ALogP 5.09, HBA 5, HBD 2, PSA 69.87, QED 0.41
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCN(CCO)CC1)c1cc2ccccc2o/c1=N\c1ccccc1
InChIKey: AHBZCSZBSZCDNO-HYOGKJQXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 547.45, ALogP 4.79, HBA 6, HBD 2, PSA 81.31, QED 0.36
Compound (SMILES): N#CCCCN1CCN(c2ccc(Br)cc2NC(=O)c2cc3ccccc3o/c2=N\c2ccccc2)CC1
InChIKey: RSUBWEPWSHIRRG-MEIHLTSWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.49, ALogP 6.11, HBA 6, HBD 1, PSA 84.87, QED 0.27
Compound (SMILES): N#Cc1cccc(CN2CCN(c3ccc(Br)cc3NC(=O)c3cc4ccccc4o/c3=N\c3ccccc3)CC2)c1
InChIKey: GRWKMHPYZNLNJQ-LLLYXHGFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 618.54, ALogP 6.87, HBA 6, HBD 1, PSA 84.87, QED 0.22
Compound (SMILES): COc1ccc(CN2CCN(c3ccc(Br)cc3NC(=O)c3cc4ccccc4o/c3=N\c3ccccc3)CC2)cc1
InChIKey: QQFLBQDAVMESCN-ZSWXBHCYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 623.55, ALogP 7.01, HBA 6, HBD 1, PSA 70.31, QED 0.21
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCN(CCN2C(=O)c3ccccc3C2=O)CC1)c1cc2ccccc2o/c1=N\c1ccccc1
InChIKey: AJPRRCFTXUILRU-RXJYLVDRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 676.57, ALogP 6.1, HBA 7, HBD 1, PSA 98.46, QED 0.21
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1)c1cc2ccccc2o/c1=N\c1ccccc1
InChIKey: OJRCSESGEQSIMB-ICKFRXAFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 690.6, ALogP 6.49, HBA 7, HBD 1, PSA 98.46, QED 0.19
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1)c1cc2ccccc2o/c1=N\c1ccccc1
InChIKey: CCBJYMSELAITLT-NJMFHTGSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 704.63, ALogP 6.88, HBA 7, HBD 1, PSA 98.46, QED 0.13
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCN(CCc2cc3ccccc3[nH]2)CC1)c1cc2ccccc2o/c1=N\c1ccccc1
InChIKey: YTIUQAJUUIPSNK-HYLXNHFUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 646.59, ALogP 7.53, HBA 5, HBD 2, PSA 76.87, QED 0.19
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCN(C(=O)c2cccc(Cl)c2)CC1)c1cc2ccccc2o/c1=N\c1ccccc1
InChIKey: QISCWPIZGSAUNI-HIELXXDYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 641.95, ALogP 7.3, HBA 5, HBD 1, PSA 78.15, QED 0.22
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3NC(=O)c3cc4ccccc4o/c3=N\c3ccccc3)CC2)cc1
InChIKey: DAEWEYVRWLUALQ-NECWGFRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 637.53, ALogP 6.65, HBA 6, HBD 1, PSA 87.38, QED 0.23
Compound (SMILES): COc1ccccc1C(=O)N1CCN(c2ccc(Br)cc2NC(=O)c2cc3ccccc3o/c2=N\c2ccccc2)CC1
InChIKey: OVQUWBSFDGLXPR-NECWGFRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 = 25740 nM (pChEMBL 4.590000152587891)
Descriptors: MW 637.53, ALogP 6.65, HBA 6, HBD 1, PSA 87.38, QED 0.23
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)c1cc2ccccc2o/c1=N\c1ccccc1
InChIKey: YUAPDQNIVYYBPE-JCUPVDEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 = 26430 nM (pChEMBL 4.579999923706055)
Descriptors: MW 652.51, ALogP 6.55, HBA 7, HBD 1, PSA 121.29, QED 0.16
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCN(C(=O)c2ccco2)CC1)c1cc2ccccc2o/c1=N\c1ccccc1
InChIKey: DJSVNKICBGYXSA-MEIHLTSWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 597.47, ALogP 6.24, HBA 6, HBD 1, PSA 91.29, QED 0.26
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCN(C(=O)c2cccs2)CC1)c1cc2ccccc2o/c1=N\c1ccccc1
InChIKey: XKNVRGSSSSKNOC-MEIHLTSWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 613.54, ALogP 6.7, HBA 6, HBD 1, PSA 78.15, QED 0.24
Compound (SMILES): c1ccc2c(NCCCCCCCN3CCCCC3)c3c(nc2c1)CCCC3
InChIKey: HDYPSXQANZTQMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain acetylcholinesterase
Measurement: IC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 379.59, ALogP 5.96, HBA 3, HBD 1, PSA 28.16, QED 0.54
Compound (SMILES): NC(=O)c1cncc2[nH]c(C3CCNCC3)nc12
InChIKey: HOEVWIQPVHJYQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 245.29, ALogP 0.52, HBA 4, HBD 3, PSA 96.69, QED 0.72
Compound (SMILES): NC(=O)c1cncc2[nH]c(C3CCCNC3)nc12
InChIKey: FHTSWAXKQUIXMH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 245.29, ALogP 0.52, HBA 4, HBD 3, PSA 96.69, QED 0.72
Compound (SMILES): CCCN1CCC(c2nc3c(C(N)=O)cncc3[nH]2)CC1
InChIKey: GXXJUGPFJHOGND-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 287.37, ALogP 1.65, HBA 4, HBD 2, PSA 87.9, QED 0.89
Compound (SMILES): CN1CCC(c2nc3c(C(N)=O)cncc3[nH]2)CC1
InChIKey: RBSGMMAZAIRXSM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 1452 nM (pChEMBL 5.840000152587891)
Descriptors: MW 259.31, ALogP 0.87, HBA 4, HBD 2, PSA 87.9, QED 0.84
Compound (SMILES): CC(C)N1CCCC(c2nc3c(C(N)=O)cncc3[nH]2)C1
InChIKey: SMNMTVBRZJZCQG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 287.37, ALogP 1.64, HBA 4, HBD 2, PSA 87.9, QED 0.9
Compound (SMILES): CCCN1CCCC(c2nc3c(C(N)=O)cncc3[nH]2)C1
InChIKey: PNIHPGGKIWNFED-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 287.37, ALogP 1.65, HBA 4, HBD 2, PSA 87.9, QED 0.89
Compound (SMILES): C#CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: MAFTZLXVWCETJT-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B1 (unknown origin)-mediated depentylation of resorufin pentyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 292.29, ALogP 3.18, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c3c(cc(O)c12)OCC=C3
InChIKey: PHJHYXAJAMTIKE-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 292.29, ALogP 3.57, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc3c(c(O)c12)C=CCO3
InChIKey: PVUBIPIABHWBAR-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B1 (unknown origin)-mediated depentylation of resorufin pentyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 292.29, ALogP 3.57, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): C#CCOc1cccc(-c2cc(=O)c3c(O)cccc3o2)c1
InChIKey: OCMGAXUTMOJVBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B1 (unknown origin)-mediated depentylation of resorufin pentyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 292.29, ALogP 3.18, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): O=c1cc(-c2cccc3c2C=CCO3)oc2cccc(O)c12
InChIKey: OBEHQNFCIWZPCF-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B1 (unknown origin)-mediated depentylation of resorufin pentyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 292.29, ALogP 3.57, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCC=C3)oc2cccc(O)c12
InChIKey: XIGHIIJSZRNJSA-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B1 (unknown origin)-mediated depentylation of resorufin pentyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 292.29, ALogP 3.57, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): C#CCOc1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1
InChIKey: QYXMHKBBPZNHGW-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B1 (unknown origin)-mediated depentylation of resorufin pentyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 292.29, ALogP 3.18, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): O=c1cc(-c2ccc3c(c2)C=CCO3)oc2cccc(O)c12
InChIKey: DWSOQMONXMWUPX-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B1 (unknown origin)-mediated depentylation of resorufin pentyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 292.29, ALogP 3.57, HBA 4, HBD 1, PSA 59.67, QED 0.74