lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2c(O)cccc2OC)c(OC)c1
InChIKey: UONXTKVFIVPLHR-CMDGGOBGSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human aurora A kinase using LRRASLG as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 344.36, ALogP 3.32, HBA 6, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4cccn(Cc5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: MIRAJAFOEINWJO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) by radiometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 508.53, ALogP 4.9, HBA 8, HBD 1, PSA 104.57, QED 0.32
Compound (SMILES): O=c1[nH]c(CSc2nnc(NCC3CCCO3)s2)nc2sc(-c3ccccc3)cc12
InChIKey: KBNGOEJXKREKIB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by radiometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.61, ALogP 4.39, HBA 9, HBD 2, PSA 92.79, QED 0.4
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1
InChIKey: NSBOINOQPZJFJR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by radiometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.45, ALogP 3.82, HBA 5, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3CO)c2)c1
InChIKey: WBVMCGIRDDFDDN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HT-29 cells assessed as phosphorylation of MEK
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 526.62, ALogP 5.98, HBA 7, HBD 3, PSA 124.34, QED 0.26
Compound (SMILES): N#Cc1c(Oc2cccc(NC(=O)Nc3ccccc3C(F)(F)F)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: AICCZSDNUXTSKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HT-29 cells assessed as phosphorylation of MEK
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 537.52, ALogP 6.97, HBA 6, HBD 3, PSA 116.14, QED 0.25
Compound (SMILES): N#Cc1c(Oc2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: QOQUGRJVQKYKFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HT-29 cells assessed as phosphorylation of MEK
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 537.52, ALogP 6.97, HBA 6, HBD 3, PSA 116.14, QED 0.25
Compound (SMILES): N#Cc1c(Oc2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: MGQACLBERKFVLV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HT-29 cells assessed as phosphorylation of MEK
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 537.52, ALogP 6.97, HBA 6, HBD 3, PSA 116.14, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: IIKOGUBERFKZGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HT-29 cells assessed as phosphorylation of MEK
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 555.51, ALogP 7.11, HBA 6, HBD 3, PSA 116.14, QED 0.22
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: YMMZSUHTTYMCQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HT-29 cells assessed as phosphorylation of MEK
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 555.51, ALogP 7.11, HBA 6, HBD 3, PSA 116.14, QED 0.22
Compound (SMILES): N#Cc1c(Oc2cccc(NC(=O)Cc3ccccc3C(F)(F)F)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: CMUMZKPVEHFFQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HT-29 cells assessed as phosphorylation of MEK
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 536.54, ALogP 6.51, HBA 6, HBD 2, PSA 104.11, QED 0.28
Compound (SMILES): N#Cc1c(Oc2cccc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: LWHUINHGFIXZQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HT-29 cells assessed as phosphorylation of MEK
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 536.54, ALogP 6.51, HBA 6, HBD 2, PSA 104.11, QED 0.28
Compound (SMILES): N#Cc1c(Oc2cccc(NC(=O)Cc3ccc(C(F)(F)F)cc3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: JMUIULLMJWNANL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HT-29 cells assessed as phosphorylation of MEK
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 536.54, ALogP 6.51, HBA 6, HBD 2, PSA 104.11, QED 0.28
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as phosphorylation of ERK after 2 hrs by Western blotting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3C(=O)O)c2)c1
InChIKey: OBHQXHLAFSHRPU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate pretreated for 5 mins before substrate addition measured after overnight incubation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 540.6, ALogP 6.19, HBA 7, HBD 3, PSA 141.41, QED 0.24
Compound (SMILES): CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3C#N)c2)c1
InChIKey: SCBRZJLDCOOJMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HT-29 cells assessed as phosphorylation of MEK
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 521.6, ALogP 6.36, HBA 7, HBD 2, PSA 127.9, QED 0.29
Compound (SMILES): CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3[N+](=O)[O-])c2)c1
InChIKey: BZNZGSHCDPQKRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HT-29 cells assessed as phosphorylation of MEK
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 541.59, ALogP 6.4, HBA 8, HBD 2, PSA 147.25, QED 0.19
Compound (SMILES): COC(=O)c1c(Oc2cccc(NC(=O)c3cccc(C(C)(C)C#N)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: UVLIORXAVFYPED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HT-29 cells assessed as phosphorylation of MEK
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 554.63, ALogP 6.28, HBA 8, HBD 2, PSA 130.41, QED 0.25
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)C2CC2c2ccc(C(C)(C)C)cc2)cc1OCC
InChIKey: QIBBAULVNPPRLU-WGOQTCKBSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of Chikungunya virus nsP2 protease infected in African green monkey Vero cells assessed as inhibition of viral-induced cytopathic effect by titration assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.54, ALogP 5.04, HBA 4, HBD 1, PSA 59.92, QED 0.49
Compound (SMILES): N#CC1=C(N)Oc2cc([N+](=O)[O-])ccc2C1c1cccc(O)c1
InChIKey: KSEGFJUAMDAVCA-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.28, ALogP 2.52, HBA 6, HBD 2, PSA 122.41, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)c(Cl)cc2C1c1cccnc1
InChIKey: KXPQTMGHWJKZHL-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 346.77, ALogP 2.7, HBA 6, HBD 2, PSA 94.67, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(N)Oc2c(O)cccc2C1c1cccnc1
InChIKey: LIUSFHISCOLWBV-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 312.33, ALogP 2.04, HBA 6, HBD 2, PSA 94.67, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(N)Oc2c(ccc3ccccc23)C1c1cccnc1
InChIKey: XYKFLGSAVKFKDD-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 346.39, ALogP 3.49, HBA 5, HBD 1, PSA 74.44, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(NC(C)=O)Oc2cc(O)ccc2C1c1cccnc1
InChIKey: GGBHINRNYAAYMX-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 354.36, ALogP 2.22, HBA 6, HBD 2, PSA 97.75, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1cccc(C#N)c1
InChIKey: XWRITRYXUQLSSE-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 336.35, ALogP 2.52, HBA 6, HBD 2, PSA 105.57, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1c(Cl)ccnc1Cl
InChIKey: KDNXOMVMERHOST-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.21, ALogP 3.35, HBA 6, HBD 2, PSA 94.67, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(Cl)cc1
InChIKey: MGCSJZUANWWLLW-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 345.78, ALogP 3.3, HBA 5, HBD 2, PSA 81.78, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(C#N)cc1
InChIKey: ACZASQKVWUUSDU-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 336.35, ALogP 2.52, HBA 6, HBD 2, PSA 105.57, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccncc1
InChIKey: MLLIYHBXJGEHDI-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 312.32, ALogP 2.04, HBA 6, HBD 2, PSA 94.67, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccnc2ccccc12
InChIKey: CRLXOVQRLXLTFR-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 362.39, ALogP 3.2, HBA 6, HBD 2, PSA 94.67, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(-c2ccccn2)cc1
InChIKey: GWMFRCAQHTXQNM-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 388.42, ALogP 3.71, HBA 6, HBD 2, PSA 94.67, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(N(C)C)cc1
InChIKey: NVLIDOZNCHCZNO-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 354.41, ALogP 2.72, HBA 6, HBD 2, PSA 85.02, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OC)c(OC)c1
InChIKey: REBVQASAMYDXIF-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 371.39, ALogP 2.67, HBA 7, HBD 2, PSA 100.24, QED 0.78
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(O)ccc2C1c1cccnc1
InChIKey: LEHCNGADBIZQRA-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 298.3, ALogP 1.65, HBA 6, HBD 2, PSA 94.67, QED 0.82
Compound (SMILES): CCCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1cccnc1
InChIKey: FQXLGXQFXHRMFL-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.35, ALogP 2.44, HBA 6, HBD 2, PSA 94.67, QED 0.84
Compound (SMILES): CCCCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1cccnc1
InChIKey: XYLRERCZYWXHGJ-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 340.38, ALogP 2.83, HBA 6, HBD 2, PSA 94.67, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)C1=C(N)Oc2cc(O)ccc2C1c1cccnc1
InChIKey: FNXXVELBTSBENU-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 340.38, ALogP 2.82, HBA 6, HBD 2, PSA 94.67, QED 0.82
Compound (SMILES): COCCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1cccnc1
InChIKey: YNJGXQUCPIAZIC-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.35, ALogP 1.67, HBA 7, HBD 2, PSA 103.9, QED 0.63
Compound (SMILES): NC1=C(C(=O)OCc2ccccc2)C(c2cccnc2)c2ccc(O)cc2O1
InChIKey: XFVAGJMRSYABLI-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 374.4, ALogP 3.23, HBA 6, HBD 2, PSA 94.67, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1cnc2ccccc2c1
InChIKey: KKMGNWHBVHGYRJ-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 362.39, ALogP 3.2, HBA 6, HBD 2, PSA 94.67, QED 0.7
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)c1
InChIKey: PKWQOVYGKKHKON-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 2.62, HBA 5, HBD 2, PSA 88.5, QED 0.89
Compound (SMILES): COc1cc(OC)cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)c1
InChIKey: DMYNGWGPSYNQSF-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 2.63, HBA 6, HBD 2, PSA 97.73, QED 0.9
Compound (SMILES): CN(C)c1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1
InChIKey: JXZIXFRUSHDGMU-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 2.68, HBA 5, HBD 2, PSA 82.51, QED 0.89
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccccc1C#N
InChIKey: PIRASESHWIBNAO-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 336.35, ALogP 2.52, HBA 6, HBD 2, PSA 105.57, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccccn1
InChIKey: ZYJVKFOXQNKYES-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 312.33, ALogP 2.04, HBA 6, HBD 2, PSA 94.67, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1cc2ccccc2cn1
InChIKey: DIVYDNFJVUVXSB-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 362.39, ALogP 3.2, HBA 6, HBD 2, PSA 94.67, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccccc1[N+](=O)[O-]
InChIKey: KAOXCRMXOXAWJO-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 356.33, ALogP 2.56, HBA 7, HBD 2, PSA 124.92, QED 0.49
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1cc2ccccc2n(O)c1=O
InChIKey: ZEORCTCTIOZMMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated strand transfer activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 330.29, ALogP 2.45, HBA 4, HBD 2, PSA 71.33, QED 0.72
Compound (SMILES): O=C(NCc1ccc(F)c(Cl)c1)c1c(O)c2cccnc2n(O)c1=O
InChIKey: ZMWNOXHZOQBNOQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated strand transfer activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 363.73, ALogP 2.06, HBA 6, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1c(O)c2cccnc2n(O)c1=O
InChIKey: FWUVZSSWSPORBO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated strand transfer activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 347.28, ALogP 1.55, HBA 6, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1c(O)c2cccnc2n(O)c1=O
InChIKey: OJGJNBQMUGMKTG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated strand transfer activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 347.28, ALogP 1.55, HBA 6, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): O=C(NCc1ccc(F)c(Cl)c1)c1c(O)c2cccnc2[nH]c1=O
InChIKey: MNUQMXPJCQIOKT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated strand transfer activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 347.73, ALogP 2.35, HBA 4, HBD 3, PSA 95.08, QED 0.68
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1c(O)c2cccnc2[nH]c1=O
InChIKey: DRMWNUQBHMJKHH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated strand transfer activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 331.28, ALogP 1.84, HBA 4, HBD 3, PSA 95.08, QED 0.68
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1c(O)c2cccnc2[nH]c1=O
InChIKey: PAUCMJNWCFCJGE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated strand transfer activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 331.28, ALogP 1.84, HBA 4, HBD 3, PSA 95.08, QED 0.68
Compound (SMILES): O=C(NCc1ccc(F)c(Cl)c1)c1cc2cccc(O)c2n(O)c1=O
InChIKey: FLUZFOGDWLGQJR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated strand transfer activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 362.74, ALogP 2.67, HBA 5, HBD 3, PSA 91.56, QED 0.62
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1cc2cccc(O)c2n(O)c1=O
InChIKey: RTZZCXRVKNMTNQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated strand transfer activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 346.29, ALogP 2.15, HBA 5, HBD 3, PSA 91.56, QED 0.63
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1cc2cccc(O)c2n(O)c1=O
InChIKey: FYXNVPHVFOQGSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated strand transfer activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 346.29, ALogP 2.15, HBA 5, HBD 3, PSA 91.56, QED 0.63
Compound (SMILES): O=C(NCc1ccc(F)c(Cl)c1)c1cc2cccnc2n(O)c1=O
InChIKey: AGNMEEDGMFYGNI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated strand transfer activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 347.73, ALogP 2.36, HBA 5, HBD 2, PSA 84.22, QED 0.71
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1cc2cccnc2n(O)c1=O
InChIKey: MGMJKJHYVGBQKH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated strand transfer activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 331.28, ALogP 1.84, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1cc2cccnc2n(O)c1=O
InChIKey: VLKPQQHJINFIPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated strand transfer activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 331.28, ALogP 1.84, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccc(OC)cc3)cc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: OKFIFOVPJGPEJD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 505.73, ALogP 4.79, HBA 7, HBD 1, PSA 57.86, QED 0.45
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3cccc(OC)c3)cc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: DUVNCSZVWYCEFO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 505.73, ALogP 4.79, HBA 7, HBD 1, PSA 57.86, QED 0.45
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3cccc(OC)c3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: DUVNCSZVWYCEFO-VWLOTQADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 505.73, ALogP 4.79, HBA 7, HBD 1, PSA 57.86, QED 0.45
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3OC)cc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: ROUVHHDFGPIGDV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 505.73, ALogP 4.79, HBA 7, HBD 1, PSA 57.86, QED 0.45
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccc(O)cc3)cc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: REXNUHWKUQIBGM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 491.71, ALogP 4.49, HBA 7, HBD 2, PSA 68.86, QED 0.48
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3cccc(O)c3)cc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: VITUDJAVASFPKN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 491.71, ALogP 4.49, HBA 7, HBD 2, PSA 68.86, QED 0.48
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3cccc(O)c3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: VITUDJAVASFPKN-DEOSSOPVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 491.71, ALogP 4.49, HBA 7, HBD 2, PSA 68.86, QED 0.48
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3cccc(O)c3)cc2)CC1)[C@@H]1CCc2nc(N)sc2C1
InChIKey: VITUDJAVASFPKN-XMMPIXPASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 491.71, ALogP 4.49, HBA 7, HBD 2, PSA 68.86, QED 0.48
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3O)cc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: LZNAQHMBOAXWGP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 491.71, ALogP 4.49, HBA 7, HBD 2, PSA 68.86, QED 0.48
Compound (SMILES): CCCN(CCCCN1CCN(c2ccc(-c3cccc(O)c3)cc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: DEEUBMPGKJRJJU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 9.43 nM (pChEMBL 8.029999732971191)
Descriptors: MW 519.76, ALogP 5.27, HBA 7, HBD 2, PSA 68.86, QED 0.36
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3cccc(O)c3)cc2)CC1)[C@H]1CCc2c(O)cccc2C1
InChIKey: NZNVZUJZWZCRSP-NDEPHWFRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 485.67, ALogP 5.16, HBA 5, HBD 2, PSA 50.18, QED 0.46
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2O)CC1)C1CCc2nc(N)sc2C1
InChIKey: KVOQSAUGHJIHLQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 491.71, ALogP 4.49, HBA 7, HBD 2, PSA 68.86, QED 0.48
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)C1CCc2nc(N)ncc2C1
InChIKey: ZZHXEFFSUPBZMI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 3.65 nM (pChEMBL 8.4399995803833)
Descriptors: MW 470.67, ALogP 4.12, HBA 6, HBD 1, PSA 61.52, QED 0.53
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3cccc(O)c3)cc2)CC1)C1CCc2nc(N)ncc2C1
InChIKey: WWGOQPRTIDCRKZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 486.66, ALogP 3.82, HBA 7, HBD 2, PSA 81.75, QED 0.5
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: STHBEDQEROPZSH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 9.58 nM (pChEMBL 8.020000457763672)
Descriptors: MW 503.72, ALogP 4.42, HBA 6, HBD 1, PSA 65.7, QED 0.49
Compound (SMILES): CN(c1ccc(-c2cc(F)cc(F)c2)cn1)C(=O)[C@H]1CC[C@@H](N2CCCC2=O)CC1
InChIKey: SHHLAOFRYFMPJR-GSXCWMCISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor transfected in LM(tk-) cell membranes after 120 mins by solid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.47, ALogP 4.17, HBA 3, HBD 0, PSA 53.51, QED 0.76
Compound (SMILES): O=C1CCCN1[C@H]1CC[C@@H](C(=O)Nc2ncc(-c3cc(F)cc(F)c3)cn2)CC1
InChIKey: HXYSMCBOTNAHBN-QGGXVJLZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor transfected in LM(tk-) cell membranes after 120 mins by solid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.43, ALogP 3.54, HBA 4, HBD 1, PSA 75.19, QED 0.85
Compound (SMILES): O=C1CCCN1[C@H]1CC[C@@H](C(=O)Nc2cnc(-c3cc(F)cc(F)c3)cn2)CC1
InChIKey: OFLQLZVOIWKDDT-XFHMXUHZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor transfected in LM(tk-) cell membranes after 120 mins by solid scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 400.43, ALogP 3.54, HBA 4, HBD 1, PSA 75.19, QED 0.85
Compound (SMILES): O=C1CCCCN1[C@H]1CC[C@@H](C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cn2)CC1
InChIKey: CUSVWNVJYBQYIM-GSXCWMCISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor transfected in LM(tk-) cell membranes after 120 mins by solid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.47, ALogP 4.54, HBA 3, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): O=C1OCCN1[C@H]1CC[C@@H](C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cn2)CC1
InChIKey: YPQQARNVJDILSU-QGGXVJLZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor transfected in LM(tk-) cell membranes after 120 mins by solid scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.41, ALogP 3.98, HBA 4, HBD 1, PSA 71.53, QED 0.84
Compound (SMILES): C[C@@H]1CN([C@H]2CC[C@@H](C(=O)Nc3ccc(-c4cc(F)cc(F)c4)cn3)CC2)C(=O)O1
InChIKey: NICLXZKJEORIJZ-LPMFXHHGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor transfected in LM(tk-) cell membranes after 120 mins by solid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.44, ALogP 4.36, HBA 4, HBD 1, PSA 71.53, QED 0.81
Compound (SMILES): C[C@H]1CN([C@H]2CC[C@@H](C(=O)Nc3ccc(-c4cc(F)cc(F)c4)cn3)CC2)C(=O)O1
InChIKey: NICLXZKJEORIJZ-CKFHNAJUSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor transfected in LM(tk-) cell membranes after 120 mins by solid scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 415.44, ALogP 4.36, HBA 4, HBD 1, PSA 71.53, QED 0.81
Compound (SMILES): CC(C)(C)C1CN([C@H]2CC[C@@H](C(=O)Nc3ccc(-c4cc(F)cc(F)c4)cn3)CC2)C(=O)O1
InChIKey: JZIONTFPPSPTSM-CWLJMCFTSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor transfected in LM(tk-) cell membranes after 120 mins by solid scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 457.52, ALogP 5.39, HBA 4, HBD 1, PSA 71.53, QED 0.67
Compound (SMILES): O=C1NCCN1[C@H]1CC[C@@H](C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cn2)CC1
InChIKey: IJDYEKNALMKYHL-QGGXVJLZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor transfected in LM(tk-) cell membranes after 120 mins by solid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.43, ALogP 3.55, HBA 3, HBD 2, PSA 74.33, QED 0.82
Compound (SMILES): CN1CCN([C@H]2CC[C@@H](C(=O)Nc3ccc(-c4cc(F)cc(F)c4)cn3)CC2)C1=O
InChIKey: PCTUSXLXMCKLID-DHFPXDALSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor transfected in LM(tk-) cell membranes after 120 mins by solid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.46, ALogP 3.89, HBA 3, HBD 1, PSA 65.54, QED 0.83
Compound (SMILES): O=C1NCCCN1[C@H]1CC[C@@H](C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cn2)CC1
InChIKey: VIWGHBNGJGMYAO-DHFPXDALSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor transfected in LM(tk-) cell membranes after 120 mins by solid scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 414.46, ALogP 3.94, HBA 3, HBD 2, PSA 74.33, QED 0.8
Compound (SMILES): CN1CCCN([C@H]2CC[C@@H](C(=O)Nc3ccc(-c4cc(F)cc(F)c4)cn3)CC2)C1=O
InChIKey: JOECNFGHVAPEGS-GSXCWMCISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor transfected in LM(tk-) cell membranes after 120 mins by solid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 428.48, ALogP 4.28, HBA 3, HBD 1, PSA 65.54, QED 0.79
Compound (SMILES): CCN1CCN([C@H]2CC[C@@H](C(=O)Nc3ccc(-c4cc(F)cc(F)c4)cn3)CC2)C1=O
InChIKey: OCJGRZFPKKEZSY-GSXCWMCISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor transfected in LM(tk-) cell membranes after 120 mins by solid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 428.48, ALogP 4.28, HBA 3, HBD 1, PSA 65.54, QED 0.77
Compound (SMILES): CC(C)N1CCN([C@H]2CC[C@@H](C(=O)Nc3ccc(-c4cc(F)cc(F)c4)cn3)CC2)C1=O
InChIKey: GDHZCBNIARZYDK-NBEIKUQISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor transfected in LM(tk-) cell membranes after 120 mins by solid scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 442.51, ALogP 4.67, HBA 3, HBD 1, PSA 65.54, QED 0.73
Compound (SMILES): O=C1N(C2CC2)CCN1[C@H]1CC[C@@H](C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cn2)CC1
InChIKey: NKKMISNLVZOACD-GSXCWMCISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor transfected in LM(tk-) cell membranes after 120 mins by solid scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.49, ALogP 4.42, HBA 3, HBD 1, PSA 65.54, QED 0.75
Compound (SMILES): O=C1CCCN1[C@H]1CC[C@@H](C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cn2)CC1
InChIKey: VJTLKAQSSWSCFX-DHFPXDALSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor transfected in LM(tk-) cell membranes after 120 mins by solid scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.44, ALogP 4.15, HBA 3, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): O=C1CCCN1[C@H]1CC[C@H](C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cn2)CC1
InChIKey: VJTLKAQSSWSCFX-QUWSVYMGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor transfected in LM(tk-) cell membranes after 120 mins by solid scintillation counting
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 399.44, ALogP 4.15, HBA 3, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(F)cc2F)CC1
InChIKey: PVRDMMQZHJMYJD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 21230 nM (pChEMBL 4.670000076293945)
Descriptors: MW 448.55, ALogP 3.84, HBA 5, HBD 1, PSA 45.17, QED 0.59
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)c(Cl)c2)CC1
InChIKey: ARNSKEWWIAPZIU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 525.92, ALogP 4.98, HBA 5, HBD 1, PSA 45.17, QED 0.47
Compound (SMILES): COc1ccccc1OCCOCC(O)CN1CCN(c2ccccc2C(C)(C)C)CC1
InChIKey: PJQDSJILHVIRLG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.6, ALogP 3.57, HBA 6, HBD 1, PSA 54.4, QED 0.57
Compound (SMILES): CCc1ccc(OCCOCC(O)CN2CCN(c3ccccc3C(C)(C)C)CC2)cc1
InChIKey: AMEDVSCGAATJQW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 440.63, ALogP 4.13, HBA 5, HBD 1, PSA 45.17, QED 0.56
Compound (SMILES): Cc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1
InChIKey: VNFPKFYCBOMNSW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 449.39, ALogP 3.34, HBA 5, HBD 1, PSA 45.17, QED 0.6
Compound (SMILES): CCc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1
InChIKey: IRYXZIUDUXZBQB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 463.42, ALogP 3.59, HBA 5, HBD 1, PSA 45.17, QED 0.55
Compound (SMILES): CC(C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1
InChIKey: JFLPIXAKIJIFND-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 477.44, ALogP 4.15, HBA 5, HBD 1, PSA 45.17, QED 0.52
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1
InChIKey: AMYOAACFWFWWTC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 491.47, ALogP 4.33, HBA 5, HBD 1, PSA 45.17, QED 0.53
Compound (SMILES): OC(COCCOc1ccc(Br)cc1)CN1CCN(c2ccccc2N2CCCC2)CC1
InChIKey: RITNFUXLHOVKDI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 504.47, ALogP 3.63, HBA 6, HBD 1, PSA 48.41, QED 0.5
Compound (SMILES): OC(COCCOc1ccc(Br)cc1)CN1CCN(c2ccccc2N2CCCCC2)CC1
InChIKey: MFQFTDZASNFCJZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 518.5, ALogP 4.02, HBA 6, HBD 1, PSA 48.41, QED 0.48
Compound (SMILES): CC(=O)Nc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1
InChIKey: FTTRUPOADANZGZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 11450 nM (pChEMBL 4.940000057220459)
Descriptors: MW 492.41, ALogP 2.99, HBA 6, HBD 2, PSA 74.27, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1
InChIKey: NGRZDBMSUATHRE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 13840 nM (pChEMBL 4.860000133514404)
Descriptors: MW 528.47, ALogP 2.4, HBA 7, HBD 2, PSA 91.34, QED 0.43
Compound (SMILES): OC(COCCOc1ccc(Br)cc1)CN1CCN(c2ccccc2OCc2ccccc2)CC1
InChIKey: LNLXNAYHGCUDGV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 541.49, ALogP 4.61, HBA 6, HBD 1, PSA 54.4, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1
InChIKey: XOKFXIOZXSAJSM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 30410 nM (pChEMBL 4.519999980926514)
Descriptors: MW 480.36, ALogP 2.94, HBA 7, HBD 1, PSA 88.31, QED 0.32
Compound (SMILES): N#Cc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1
InChIKey: LSUALCBAQMHWQL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 25770 nM (pChEMBL 4.590000152587891)
Descriptors: MW 460.37, ALogP 2.9, HBA 6, HBD 1, PSA 68.96, QED 0.58
Compound (SMILES): Oc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1
InChIKey: GDEVBLPQMMGFOP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 36490 nM (pChEMBL 4.440000057220459)
Descriptors: MW 451.36, ALogP 2.73, HBA 6, HBD 2, PSA 65.4, QED 0.57
Compound (SMILES): Nc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1
InChIKey: DRORVLICJOXIPF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 22610 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.38, ALogP 2.61, HBA 6, HBD 2, PSA 71.19, QED 0.45