lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3cccc(-c4ccc(F)cc4)c3s2)cs1
InChIKey: MIFDHEUZGZHWQZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 4.48, HBA 5, HBD 1, PSA 73.05, QED 0.56
Compound (SMILES): COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccc(C)cc2)cc1
InChIKey: AZMMBQCCOVAAAZ-VJBWXMMDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 458.47, ALogP 3.75, HBA 6, HBD 1, PSA 96.38, QED 0.58
Compound (SMILES): Clc1cc(-c2nc(CSc3nnc(-c4ccncc4)n3C3CC3)no2)ccn1
InChIKey: FMQXAKIGOZZDAL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 coexpressed in Escherichia coli
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.88, ALogP 4.07, HBA 9, HBD 0, PSA 95.41, QED 0.35
Compound (SMILES): Clc1cc(-c2nnc(CSc3nnc(-c4ccncc4)n3C3CC3)o2)ccn1
InChIKey: HEACMNRMWPGIPI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 coexpressed in Escherichia coli
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.88, ALogP 4.07, HBA 9, HBD 0, PSA 95.41, QED 0.35
Compound (SMILES): O=C(NCc1ccncc1)c1nc(CS(=O)(=O)c2ccccc2)no1
InChIKey: NOTVTROJVYACLT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 coexpressed in Escherichia coli
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 358.38, ALogP 1.37, HBA 7, HBD 1, PSA 115.05, QED 0.71
Compound (SMILES): O=C(NCc1ccncc1)c1nnc(CS(=O)(=O)c2ccccc2)o1
InChIKey: BAAOVUUNXIWPLB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 coexpressed in Escherichia coli
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 358.38, ALogP 1.37, HBA 7, HBD 1, PSA 115.05, QED 0.71
Compound (SMILES): c1cc(-c2noc(C3CCCCC3)n2)ccn1
InChIKey: XXTHMVRJMJIERU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 coexpressed in Escherichia coli
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 229.28, ALogP 3.18, HBA 4, HBD 0, PSA 51.81, QED 0.79
Compound (SMILES): c1cc(-c2nnc(C3CCCCC3)o2)ccn1
InChIKey: QIZIZVBSJUAZHS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 coexpressed in Escherichia coli
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 229.28, ALogP 3.18, HBA 4, HBD 0, PSA 51.81, QED 0.79
Compound (SMILES): O=C(NC1CCCCC1)c1nc(CS(=O)(=O)c2ccccc2)no1
InChIKey: VOXSTMJILMNHJT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 coexpressed in Escherichia coli
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.41, ALogP 2.11, HBA 6, HBD 1, PSA 102.16, QED 0.89
Compound (SMILES): O=C(NC1CCCCC1)c1nnc(CS(=O)(=O)c2ccccc2)o1
InChIKey: RAWYQCOIQXDLOF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 coexpressed in Escherichia coli
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.41, ALogP 2.11, HBA 6, HBD 1, PSA 102.16, QED 0.89
Compound (SMILES): N[C@@H](CC(=O)N1CCN(c2ccc(F)cc2F)CC1)Cc1cc(F)c(F)cc1F
InChIKey: HSDLUAXHXJBERN-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 1763 nM (pChEMBL 5.75)
Descriptors: MW 413.39, ALogP 2.99, HBA 3, HBD 1, PSA 49.57, QED 0.61
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccccc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: PZADYECUTZNBBF-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.42, ALogP 2.35, HBA 3, HBD 1, PSA 66.64, QED 0.78
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: RABCMFOALSUEDW-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.41, ALogP 2.49, HBA 3, HBD 1, PSA 66.64, QED 0.59
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: XAXKWKHCLDUGSC-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.42, ALogP 2.05, HBA 4, HBD 2, PSA 86.87, QED 0.72
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: BNVVNCVXADUCNT-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 489.42, ALogP 3.25, HBA 4, HBD 1, PSA 75.87, QED 0.5
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: WEOYJEAONRLZTP-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.42, ALogP 3.37, HBA 3, HBD 1, PSA 66.64, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: TXDCCDZUBCMPHL-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.5, ALogP 1, HBA 5, HBD 2, PSA 126.8, QED 0.59
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: OJEKLVGMWTUETI-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.43, ALogP 2.05, HBA 4, HBD 2, PSA 103.94, QED 0.66
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2cccc(C(=O)O)c2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: LJDGJZNBWICGDO-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.43, ALogP 2.05, HBA 4, HBD 2, PSA 103.94, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(C(=O)N3CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CC3)cc2)CC1
InChIKey: PQBMPUQYJGLDHI-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 503.57, ALogP 2.1, HBA 5, HBD 1, PSA 73.12, QED 0.61
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccco2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: POQDQSJQJUYYFO-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 2609 nM (pChEMBL 5.579999923706055)
Descriptors: MW 395.38, ALogP 1.94, HBA 4, HBD 1, PSA 79.78, QED 0.79
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccc3ccccc3n2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: DBNLZKRVUWELBR-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 1368 nM (pChEMBL 5.860000133514404)
Descriptors: MW 456.47, ALogP 2.9, HBA 4, HBD 1, PSA 79.53, QED 0.6
Compound (SMILES): COc1cccc2cc(C(=O)N3CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CC3)oc12
InChIKey: NQGZMSIGTNYNPY-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 475.47, ALogP 3.1, HBA 5, HBD 1, PSA 89.01, QED 0.55
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccccn2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: IKIBXUIGRIGPHW-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 4862 nM (pChEMBL 5.309999942779541)
Descriptors: MW 406.41, ALogP 1.74, HBA 4, HBD 1, PSA 79.53, QED 0.77
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2cnccn2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: KIPLUCTYVDTOEK-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 4746 nM (pChEMBL 5.320000171661377)
Descriptors: MW 407.4, ALogP 1.14, HBA 5, HBD 1, PSA 92.42, QED 0.75
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccc(O)nc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: ZTRSDLKYDRFWKC-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 422.41, ALogP 1.45, HBA 5, HBD 2, PSA 99.76, QED 0.71
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2cc(O)c3cccc(O)c3n2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: KTOZHKKTQSOMAC-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 488.47, ALogP 2.31, HBA 6, HBD 3, PSA 119.99, QED 0.47
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2cc3ccccc3s2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: XHDHRXFKIUFVFC-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 1013 nM (pChEMBL 5.989999771118164)
Descriptors: MW 461.51, ALogP 3.56, HBA 4, HBD 1, PSA 66.64, QED 0.59
Compound (SMILES): Cn1c(C(=O)N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc2ccccc21
InChIKey: PGJBNBOMGATLCI-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 458.48, ALogP 2.84, HBA 4, HBD 1, PSA 71.57, QED 0.6
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2cc3ccccc3o2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: LPGHTFZPBWNCQD-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 445.44, ALogP 3.09, HBA 4, HBD 1, PSA 79.78, QED 0.61
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ccc3cccnc3n2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: HCHGXASNLUUZHY-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 1449 nM (pChEMBL 5.840000152587891)
Descriptors: MW 457.46, ALogP 2.29, HBA 5, HBD 1, PSA 92.42, QED 0.59
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2cc(Cl)ccn2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: LYEAZYRBSQPWTL-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 4814 nM (pChEMBL 5.320000171661377)
Descriptors: MW 440.85, ALogP 2.4, HBA 4, HBD 1, PSA 79.53, QED 0.72
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2cccc(-c3ccc(F)cc3)n2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: CEUHNJVXCHXXJT-LJQANCHMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 500.5, ALogP 3.55, HBA 4, HBD 1, PSA 79.53, QED 0.41
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2cccc(F)n2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: PPIGYAGFDCPTMR-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 4226 nM (pChEMBL 5.369999885559082)
Descriptors: MW 424.4, ALogP 1.88, HBA 4, HBD 1, PSA 79.53, QED 0.45
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)c2ncc(F)cc2F)CC1)Cc1cc(F)c(F)cc1F
InChIKey: WYWZPDHSEZKBIB-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 2096 nM (pChEMBL 5.679999828338623)
Descriptors: MW 442.39, ALogP 2.02, HBA 4, HBD 1, PSA 79.53, QED 0.57
Compound (SMILES): c1ccc(CN2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1
InChIKey: AGMZWJCXRAGFQR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 coexpressed in Escherichia coli
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.42, ALogP 3.05, HBA 5, HBD 0, PSA 45.4, QED 0.72
Compound (SMILES): Cc1cc(F)ccc1Oc1cccc2c(=O)cc(N3CCOCC3)[nH]c12
InChIKey: FZTZVNFKDPBYKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus infected insect S21 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 354.38, ALogP 3.6, HBA 4, HBD 1, PSA 54.56, QED 0.78
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: VRCXIJAYLCUSHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 364.44, ALogP 4.11, HBA 5, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3[nH]2)[nH]1
InChIKey: ZXWKRHZKUQDVJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 311.35, ALogP 1.07, HBA 5, HBD 2, PSA 86.9, QED 0.76
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21
InChIKey: XLESLWHDVUIEMT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CPY3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 325.37, ALogP 1.08, HBA 6, HBD 1, PSA 76.04, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(F)ccc3[nH]2)[nH]1
InChIKey: OZYPJCFRMNJWPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.33, ALogP 1.21, HBA 5, HBD 2, PSA 86.9, QED 0.75
Compound (SMILES): Cn1c(Cc2nc3cc(F)ccc3[nH]2)nc(N2CCOCC2)cc1=O
InChIKey: NMLASYCUCSTTHB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 5715 nM (pChEMBL 5.239999771118164)
Descriptors: MW 343.36, ALogP 1.22, HBA 6, HBD 1, PSA 76.04, QED 0.77
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2cc(F)ccc21
InChIKey: LXQCVNDYORNYIT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.36, ALogP 1.22, HBA 6, HBD 1, PSA 76.04, QED 0.77
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccc(F)cc21
InChIKey: HHOKAYOHVIAPCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 343.36, ALogP 1.22, HBA 6, HBD 1, PSA 76.04, QED 0.77
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(Br)ccc3[nH]2)[nH]1
InChIKey: MXWXREUDDBTARZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.24, ALogP 1.84, HBA 5, HBD 2, PSA 86.9, QED 0.71
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(Cl)ccc3[nH]2)[nH]1
InChIKey: PWPZIVZLHIOULY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.79, ALogP 1.73, HBA 5, HBD 2, PSA 86.9, QED 0.75
Compound (SMILES): Cc1ccc2[nH]c(Cc3nc(N4CCOCC4)cc(=O)[nH]3)nc2c1
InChIKey: BKULCUVBRGHVMM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 325.37, ALogP 1.38, HBA 5, HBD 2, PSA 86.9, QED 0.76
Compound (SMILES): COc1ccc2[nH]c(Cc3nc(N4CCOCC4)cc(=O)[nH]3)nc2c1
InChIKey: VFCLJXXMYKIMJJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 341.37, ALogP 1.08, HBA 6, HBD 2, PSA 96.13, QED 0.74
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)[nH]1
InChIKey: WVVBTZOIMQEYLX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 379.34, ALogP 2.09, HBA 5, HBD 2, PSA 86.9, QED 0.73
Compound (SMILES): CCn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21
InChIKey: HDOZVDVCQITIFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 339.4, ALogP 1.57, HBA 6, HBD 1, PSA 76.04, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(F)ccc3n2C2CC2)[nH]1
InChIKey: MTHPQWCRVGFTAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.4, ALogP 2.02, HBA 6, HBD 1, PSA 76.04, QED 0.76
Compound (SMILES): COCCn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2cc(F)ccc21
InChIKey: USYJYZXMDZZHHZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 387.42, ALogP 1.33, HBA 7, HBD 1, PSA 85.27, QED 0.69
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3n2C2CCCCC2)[nH]1
InChIKey: FLQGKGPZQLXFCH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 3.05, HBA 6, HBD 1, PSA 76.04, QED 0.74
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3n2-c2ccccc2)[nH]1
InChIKey: JHVHZYMEYYOABD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 2.54, HBA 6, HBD 1, PSA 76.04, QED 0.58
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3n2Cc2ccccc2)[nH]1
InChIKey: SGTFKNUJAAEBRH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 401.47, ALogP 2.6, HBA 6, HBD 1, PSA 76.04, QED 0.56
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccccc4)cccc3[nH]2)[nH]1
InChIKey: WOQUVNKDDWFSGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 2.74, HBA 5, HBD 2, PSA 86.9, QED 0.56
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2c(-c3ccccc3)cccc21
InChIKey: DAIOZRXKBOQYHF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 2.75, HBA 6, HBD 1, PSA 76.04, QED 0.57
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2cccc(-c3ccccc3)c21
InChIKey: ILFYEJCKTMDWME-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 2.75, HBA 6, HBD 1, PSA 76.04, QED 0.57
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2cc(-c3ccccc3)ccc21
InChIKey: DNWQPQLERZVVAQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 6748 nM (pChEMBL 5.170000076293945)
Descriptors: MW 401.47, ALogP 2.75, HBA 6, HBD 1, PSA 76.04, QED 0.57
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccc(-c3ccccc3)cc21
InChIKey: JXUHACFZACOYNQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 3406 nM (pChEMBL 5.46999979019165)
Descriptors: MW 401.47, ALogP 2.75, HBA 6, HBD 1, PSA 76.04, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(F)cccc3o2)[nH]1
InChIKey: VPBNCXUQXJGYFV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 330.32, ALogP 1.48, HBA 6, HBD 1, PSA 84.25, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(F)ccc3o2)[nH]1
InChIKey: DPBSWFWWWKYRFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.32, ALogP 1.48, HBA 6, HBD 1, PSA 84.25, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccc(F)cc3o2)[nH]1
InChIKey: RZFFFXNHXBKXSF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 330.32, ALogP 1.48, HBA 6, HBD 1, PSA 84.25, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cccc(F)c3o2)[nH]1
InChIKey: FUDDWEBZVFYVSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 2555 nM (pChEMBL 5.590000152587891)
Descriptors: MW 330.32, ALogP 1.48, HBA 6, HBD 1, PSA 84.25, QED 0.78
Compound (SMILES): O=C(CCN1CCCCC1)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1
InChIKey: OCZGACDAHZKCBW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE using butylthiocholne substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 449.64, ALogP 3.55, HBA 5, HBD 1, PSA 51.71, QED 0.7
Compound (SMILES): Cn1c(Cc2nc3ccccc3o2)nc(N2CCOCC2)cc1=O
InChIKey: KUTINQOLZAMPFB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 1.35, HBA 7, HBD 0, PSA 73.39, QED 0.72
Compound (SMILES): Cc1cccc2oc(Cc3nc(N4CCOCC4)cc(=O)[nH]3)nc12
InChIKey: ZJPZQLDGCXPJJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 2755 nM (pChEMBL 5.559999942779541)
Descriptors: MW 326.36, ALogP 1.65, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): Cc1ccc2oc(Cc3nc(N4CCOCC4)cc(=O)[nH]3)nc2c1
InChIKey: XZBVIEKQPTYQHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 1.65, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): Cc1ccc2nc(Cc3nc(N4CCOCC4)cc(=O)[nH]3)oc2c1
InChIKey: FRWYDHKWLFQYCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 1137 nM (pChEMBL 5.940000057220459)
Descriptors: MW 326.36, ALogP 1.65, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): Cc1cccc2nc(Cc3nc(N4CCOCC4)cc(=O)[nH]3)oc12
InChIKey: ZCXQHOPHHNFUNN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 2385 nM (pChEMBL 5.619999885559082)
Descriptors: MW 326.36, ALogP 1.65, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(Br)cccc3o2)[nH]1
InChIKey: IFSSAUGSPHWEQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 2271 nM (pChEMBL 5.639999866485596)
Descriptors: MW 391.23, ALogP 2.1, HBA 6, HBD 1, PSA 84.25, QED 0.74
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccccc4)cccc3o2)[nH]1
InChIKey: WOUCSEYKFZVMNP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 388.43, ALogP 3.01, HBA 6, HBD 1, PSA 84.25, QED 0.58
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cccc(-c4ccccc4)c3o2)[nH]1
InChIKey: BPJRFZYPRAUEAA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 3.01, HBA 6, HBD 1, PSA 84.25, QED 0.58
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4cccs4)cccc3o2)[nH]1
InChIKey: FPAPMCJELAEURQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 5742 nM (pChEMBL 5.239999771118164)
Descriptors: MW 394.46, ALogP 3.07, HBA 7, HBD 1, PSA 84.25, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccccn4)cccc3o2)[nH]1
InChIKey: LOTXVNFTEONOCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 389.42, ALogP 2.4, HBA 7, HBD 1, PSA 97.14, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4cccnc4)cccc3o2)[nH]1
InChIKey: REKLOBZOKMODQD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 389.42, ALogP 2.4, HBA 7, HBD 1, PSA 97.14, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccncc4)cccc3o2)[nH]1
InChIKey: WTCKFVLXIUSZBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 389.42, ALogP 2.4, HBA 7, HBD 1, PSA 97.14, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccccc4)c(F)ccc3o2)[nH]1
InChIKey: FZBMKSZVGOJNQF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.42, ALogP 3.14, HBA 6, HBD 1, PSA 84.25, QED 0.56
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3o2)[nH]1
InChIKey: FBMOTDKLUMGRFX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.33, ALogP 1.34, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccccc1
InChIKey: FPFCFOIMTFHSNY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 314.35, ALogP 0.79, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): CN(CCC(=O)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)C1CCCCC1
InChIKey: LCJXIGPIXIZELV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE using butylthiocholne substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 477.7, ALogP 4.32, HBA 5, HBD 1, PSA 51.71, QED 0.61
Compound (SMILES): CCN(CCC(=O)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)C1CCCCC1
InChIKey: VHCMEFWOVWZTPM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE using butylthiocholne substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 491.72, ALogP 4.71, HBA 5, HBD 1, PSA 51.71, QED 0.55
Compound (SMILES): CN(CCC(=O)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)c1ccccc1
InChIKey: WAHZPCIDZNITMT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE using butylthiocholne substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 471.65, ALogP 4.2, HBA 5, HBD 1, PSA 51.71, QED 0.53
Compound (SMILES): CN(CCCN1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)C1CCCCC1
InChIKey: LXUNVISZTGHADK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE using butylthiocholne substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 463.71, ALogP 4.8, HBA 5, HBD 1, PSA 34.64, QED 0.58
Compound (SMILES): CN(CCCN1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)c1ccccc1
InChIKey: NXBQKWBRFRKKMP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE using butylthiocholne substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 457.67, ALogP 4.67, HBA 5, HBD 1, PSA 34.64, QED 0.51
Compound (SMILES): COc1ccccc1-c1ccc2nc(NC(C)=O)nn2c1
InChIKey: IYJDWSJKZARRTK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 2.36, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cc(C)c(O)c(C)c3)cn2n1
InChIKey: SYCBEFBZYLLCNR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.33, ALogP 2.68, HBA 5, HBD 2, PSA 79.52, QED 0.76
Compound (SMILES): COc1cccc(-c2ccc3nc(NC(C)=O)nn3c2)c1
InChIKey: UTRXSWPDHRWZRM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 282.3, ALogP 2.36, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc3nc(NC(C)=O)nn3c2)cc1
InChIKey: DWILYEJVKPONEP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.3, ALogP 2.36, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc3nc(NC(C)=O)nn3c2)cc1OC
InChIKey: RNJOUVJEMXMEDF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 312.33, ALogP 2.37, HBA 6, HBD 1, PSA 77.75, QED 0.8
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cccc(S(C)(=O)=O)c3)cn2n1
InChIKey: UXKNNDLQXMAHTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.37, ALogP 1.76, HBA 6, HBD 1, PSA 93.43, QED 0.79
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cccc(NS(C)(=O)=O)c3)cn2n1
InChIKey: XIROYTWPIXJVRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.38, ALogP 1.73, HBA 6, HBD 2, PSA 105.46, QED 0.75
Compound (SMILES): CNS(=O)(=O)c1cccc(-c2ccc3nc(NC(C)=O)nn3c2)c1
InChIKey: SFFTVLRJWDSCDH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.38, ALogP 1.26, HBA 6, HBD 2, PSA 105.46, QED 0.74
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3nc(NC(C)=O)nn3c2)c1
InChIKey: YMSXIPTVYHZKHX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.33, ALogP 1.71, HBA 5, HBD 2, PSA 88.39, QED 0.77
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccc(S(C)(=O)=O)cc3)cn2n1
InChIKey: IGMBGRYLKYZMTI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.37, ALogP 1.76, HBA 6, HBD 1, PSA 93.43, QED 0.79
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2ccc3nc(NC(C)=O)nn3c2)cc1
InChIKey: QNMKYSLWPZZAPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.38, ALogP 1.26, HBA 6, HBD 2, PSA 105.46, QED 0.74
Compound (SMILES): CCCCNS(=O)(=O)c1cccc(-c2ccc3nc(NC(C)=O)nn3c2)c1
InChIKey: JZPGQHIVOBRQCX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.47, ALogP 2.43, HBA 6, HBD 2, PSA 105.46, QED 0.61
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cccc(S(=O)(=O)NCc4ccccc4)c3)cn2n1
InChIKey: YVPAEKAMJDOTBP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.48, ALogP 2.83, HBA 6, HBD 2, PSA 105.46, QED 0.5
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cccc(-c4ccccc4)c3)cn2n1
InChIKey: QHOHULMEBURLQL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.38, ALogP 4.02, HBA 4, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc3nc(NC(C)=O)nn3c2)cc1S(=O)(=O)NCc1ccccc1
InChIKey: UNPQQIGLHCRVRP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.51, ALogP 2.84, HBA 7, HBD 2, PSA 114.69, QED 0.45
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cccnc3)cn2n1
InChIKey: UBPXFRMQAOJONU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.26, ALogP 1.75, HBA 5, HBD 1, PSA 72.18, QED 0.75
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncnc3)cn2n1
InChIKey: WCJZGVBZYQJULO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.25, ALogP 1.14, HBA 6, HBD 1, PSA 85.07, QED 0.74
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncc4ccccc34)cn2n1
InChIKey: BMKNVAUFSODPFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.32, ALogP 2.9, HBA 5, HBD 1, PSA 72.18, QED 0.62
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccncc3)cn2n1
InChIKey: XVVVAPDDRXNAMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 253.26, ALogP 1.75, HBA 5, HBD 1, PSA 72.18, QED 0.75
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3sc(C)nc3C)cn2n1
InChIKey: ACSTVTRCQUFXES-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.35, ALogP 2.43, HBA 6, HBD 1, PSA 72.18, QED 0.79