lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccnc2c3c(nn12)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: WHCJCQWHYSCOHH-XTDINYQCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 403.41, ALogP 2.63, HBA 6, HBD 1, PSA 68.68, QED 0.67
Compound (SMILES): Cc1ccnc2c3c(nn12)CN([C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIKey: SSWGKXPIZVHKDL-XVGQJIODSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 385.42, ALogP 2.49, HBA 6, HBD 1, PSA 68.68, QED 0.73
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4c(C(F)(F)F)ccnc4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: AJGKSIDNLVRWTM-RVPKQNPDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 455.41, ALogP 4.14, HBA 5, HBD 1, PSA 59.45, QED 0.47
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4c(C(F)(F)F)ccnc4c3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIKey: JHEKTHAQCDMXQW-AHRODOEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 457.38, ALogP 3.34, HBA 6, HBD 1, PSA 68.68, QED 0.47
Compound (SMILES): Cc1cc(C(F)(F)F)nc2c3c(nn12)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: BYJHDAVFQKJWLQ-IUUKEHGRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 469.43, ALogP 4.45, HBA 5, HBD 1, PSA 59.45, QED 0.45
Compound (SMILES): Cc1cc(O)n2nc3c(c2n1)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: WUGCBDASWSNLFX-ULMSCDGUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 419.41, ALogP 2.33, HBA 7, HBD 2, PSA 88.91, QED 0.62
Compound (SMILES): Cc1cc(O)nc2c3c(nn12)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: KVJVRMPBHYYUQT-ULMSCDGUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 419.41, ALogP 2.33, HBA 7, HBD 2, PSA 88.91, QED 0.62
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4cncnc4c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: LTBCPIBMWKEHEN-XQAQDONZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 372.38, ALogP 1.58, HBA 7, HBD 1, PSA 81.57, QED 0.74
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4nccnc4c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: LRWYEPLNZNSEKG-XQAQDONZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 372.38, ALogP 1.58, HBA 7, HBD 1, PSA 81.57, QED 0.74
Compound (SMILES): N[C@H]1C[C@H](N2Cc3nn4cccnc4c3C2)CC[C@@H]1c1cc(F)ccc1F
InChIKey: HAJWXTFZZCDBAH-LBTNJELSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 369.42, ALogP 2.99, HBA 5, HBD 1, PSA 59.45, QED 0.75
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1
InChIKey: YJVWWKZGPMVNEE-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.87, ALogP 3.18, HBA 9, HBD 3, PSA 148.53, QED 0.43
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIKey: RAESBUOWBFJLOQ-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 450.87, ALogP 3.18, HBA 9, HBD 3, PSA 148.53, QED 0.43
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(Cl)c1
InChIKey: MLLFXVBPZQUQFI-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 467.32, ALogP 3.69, HBA 9, HBD 3, PSA 148.53, QED 0.41
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(C#N)c1
InChIKey: FYLACRXGVZXOJG-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 457.89, ALogP 2.91, HBA 10, HBD 3, PSA 172.32, QED 0.42
Compound (SMILES): COc1cccc(-n2c([C@H](C)Nc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1
InChIKey: AAPDZIUHIRPCOU-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 462.9, ALogP 3.05, HBA 10, HBD 3, PSA 157.76, QED 0.4
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIKey: VOZTVERSZGXIRN-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 500.87, ALogP 4.06, HBA 9, HBD 3, PSA 148.53, QED 0.38
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(CC(F)F)c1
InChIKey: WVVQZXHHBJZKNA-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 496.91, ALogP 3.85, HBA 9, HBD 3, PSA 148.53, QED 0.36
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)F)c1
InChIKey: GEDSYRZYAIZIKB-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 482.88, ALogP 3.98, HBA 9, HBD 3, PSA 148.53, QED 0.39
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc(C#N)cc(C#N)c1
InChIKey: PULMFPVQWXKFHS-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 482.9, ALogP 2.78, HBA 11, HBD 3, PSA 196.11, QED 0.39
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc(Cl)cc(C(F)F)c1
InChIKey: FMQDQTZGMGLUQP-VIFPVBQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 517.33, ALogP 4.63, HBA 9, HBD 3, PSA 148.53, QED 0.35
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1
InChIKey: PJPVNHMJXSLHMG-VIFPVBQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 468.86, ALogP 3.32, HBA 9, HBD 3, PSA 148.53, QED 0.41
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2ccc(F)c(Cl)c2c(=O)n1-c1cc(F)cc(F)c1
InChIKey: STWZZPLBNUQYFP-QMMMGPOBSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 486.85, ALogP 3.46, HBA 9, HBD 3, PSA 148.53, QED 0.4
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2ccccc2c(=O)n1-c1cc(F)cc(F)c1
InChIKey: LCDXNXWULKJWML-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.41, ALogP 2.66, HBA 9, HBD 3, PSA 148.53, QED 0.44
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(F)c2c(=O)n1-c1cc(F)cc(F)c1
InChIKey: YTPMIHHBQWNYIV-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as basophil degranulation by measuring CD63 surface expression on CCR3 positive cells after 60 mins by flow cytometric analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.4, ALogP 2.8, HBA 9, HBD 3, PSA 148.53, QED 0.43
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2ccc(F)cc2c(=O)n1-c1cc(F)cc(F)c1
InChIKey: GCPDASDQILCVJP-VIFPVBQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 452.4, ALogP 2.8, HBA 9, HBD 3, PSA 148.53, QED 0.43
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccco4)nc3)c2)c1
InChIKey: YSGGMROQSUCDHW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 414.42, ALogP 3.67, HBA 6, HBD 2, PSA 120.34, QED 0.48
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4cccc4)nc3)c2)c1
InChIKey: HIGLNVUGGTYINC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 413.44, ALogP 3.2, HBA 6, HBD 2, PSA 112.13, QED 0.48
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4cccn4)nc3)c2)c1
InChIKey: HOBAVKBDXYADDX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.43, ALogP 2.59, HBA 7, HBD 2, PSA 125.02, QED 0.48
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccccc4)c(F)c3)c2)c1
InChIKey: FAXTZZOTGNINDX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 441.46, ALogP 4.82, HBA 4, HBD 2, PSA 94.31, QED 0.43
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4cccnc4)c(F)c3)c2)c1
InChIKey: WBJZSBCTXYEYEI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 442.45, ALogP 4.21, HBA 5, HBD 2, PSA 107.2, QED 0.45
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccncc4)c(F)c3)c2)c1
InChIKey: UGGZCFOGXLFKGL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 442.45, ALogP 4.21, HBA 5, HBD 2, PSA 107.2, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCC#N
InChIKey: WNJRFOAEJQJSMJ-IBGZPJMESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 349.43, ALogP 3.14, HBA 3, HBD 2, PSA 81.99, QED 0.75
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HQSRTSNGRWFCQM-SANMLTNESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 433.51, ALogP 4.49, HBA 3, HBD 2, PSA 81.99, QED 0.42
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LJZGCVPFHDAQAO-QFIPXVFZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 462.35, ALogP 4.1, HBA 3, HBD 2, PSA 81.99, QED 0.52
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2ccccc2)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: VXVZNAONGYYQJK-NDEPHWFRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 459.55, ALogP 5, HBA 3, HBD 2, PSA 81.99, QED 0.36
Compound (SMILES): N#C[C@H](COCc1cn(CC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: HNJNOSIQKQJWAG-IRLDBZIGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 506.52, ALogP 1.43, HBA 9, HBD 3, PSA 168.46, QED 0.31
Compound (SMILES): N#C[C@H](COCc1cn(CCC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: JYIZNXQVPSOTAR-GGAORHGYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 520.55, ALogP 1.82, HBA 9, HBD 3, PSA 168.46, QED 0.29
Compound (SMILES): N#C[C@H](CCOCc1cn(CC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: SKDIRTOSPCYJBA-GMAHTHKFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Cbz-Leu-Arg-AMC as substrate incubated for 30 mins measured for 20 mins by spectrofluorometrical analysis
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 520.55, ALogP 1.82, HBA 9, HBD 3, PSA 168.46, QED 0.27
Compound (SMILES): N#C[C@H](CCOCc1cn(CCC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: JSLMHYSMBOKPPU-UPVQGACJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Cbz-Leu-Arg-AMC as substrate incubated for 30 mins measured for 20 mins by spectrofluorometrical analysis
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 534.57, ALogP 2.21, HBA 9, HBD 3, PSA 168.46, QED 0.25
Compound (SMILES): COC(=O)Cn1cc(COC[C@@H](C#N)NC(=O)[C@H](Cc2cccc(Br)c2)NC(=O)c2ccc(-c3ccccc3)cc2)nn1
InChIKey: ANZFZARZEQENJQ-IAPPQJPRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 645.51, ALogP 3.45, HBA 9, HBD 2, PSA 148.23, QED 0.21
Compound (SMILES): N#C[C@H](COCc1cn(CC(=O)O)nn1)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XIICSQSWOYKKRN-VPUSJEBWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 631.49, ALogP 3.36, HBA 8, HBD 3, PSA 159.23, QED 0.2
Compound (SMILES): Cc1ccn2nc3c(c2n1)CN([C@@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: JFPRYAZBGQMKNO-VPZZIHKRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 401.44, ALogP 3.43, HBA 5, HBD 1, PSA 59.45, QED 0.67
Compound (SMILES): Cc1ccn2nc3c(c2n1)CN([C@@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: QZZSCRGUGISYCP-WOVYWWTOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 403.41, ALogP 2.63, HBA 6, HBD 1, PSA 68.68, QED 0.67
Compound (SMILES): Cc1ccnc2c3c(nn12)CN([C@@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: WGVKSZJIOUBWHS-VPZZIHKRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 401.44, ALogP 3.43, HBA 5, HBD 1, PSA 59.45, QED 0.67
Compound (SMILES): Cc1ccnc2c3c(nn12)CN([C@@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: WHCJCQWHYSCOHH-WOVYWWTOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 403.41, ALogP 2.63, HBA 6, HBD 1, PSA 68.68, QED 0.67
Compound (SMILES): Clc1ccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1Cl
InChIKey: ZFSSLVSOUXEYKV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Mus musculus
UniProt: Q99N57
Assay: Inhibition of mouse c-Raf assessed as reduction in human full length N-terminal His-tagged MEK1 phosphorylation pre-incubated for 1 hr before MEK1 addition and measured after 25 mins
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 425.32, ALogP 6.12, HBA 4, HBD 0, PSA 34.06, QED 0.51
Compound (SMILES): CN(C)c1ccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1
InChIKey: XYBLZFUVTDZOBZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Mus musculus
UniProt: Q99N57
Assay: Inhibition of mouse c-Raf assessed as reduction in human full length N-terminal His-tagged MEK1 phosphorylation pre-incubated for 1 hr before MEK1 addition and measured after 25 mins
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 399.49, ALogP 4.88, HBA 5, HBD 0, PSA 37.3, QED 0.63
Compound (SMILES): COc1cccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)c1
InChIKey: OQUNFHUNFXVBPC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Mus musculus
UniProt: Q99N57
Assay: Inhibition of mouse c-Raf assessed as reduction in human full length N-terminal His-tagged MEK1 phosphorylation pre-incubated for 1 hr before MEK1 addition and measured after 25 mins
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 386.45, ALogP 4.82, HBA 5, HBD 0, PSA 43.29, QED 0.64
Compound (SMILES): c1ccc(COc2cccc(C3CC(c4ccc5c(c4)OCCO5)=NN3c3ccccc3)c2)cc1
InChIKey: RAOLORXQSSGBAC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Mus musculus
UniProt: Q99N57
Assay: Inhibition of mouse c-Raf assessed as reduction in human full length N-terminal His-tagged MEK1 phosphorylation pre-incubated for 1 hr before MEK1 addition and measured after 25 mins
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 462.55, ALogP 6.39, HBA 5, HBD 0, PSA 43.29, QED 0.33
Compound (SMILES): Clc1cccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)c1
InChIKey: LYQWMJNCMLZNBS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Mus musculus
UniProt: Q99N57
Assay: Inhibition of mouse c-Raf assessed as reduction in human full length N-terminal His-tagged MEK1 phosphorylation pre-incubated for 1 hr before MEK1 addition and measured after 25 mins
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 390.87, ALogP 5.47, HBA 4, HBD 0, PSA 34.06, QED 0.59
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(C(c5ccccc5)c5ccccc5)CC4)ncnc13)CCCC2
InChIKey: WZHJIUZBRLBDCP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 448.57, ALogP 4.55, HBA 6, HBD 0, PSA 60.98, QED 0.46
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(c5ccccc5)CC4)ncnc13)CCCC2
InChIKey: VZJHAKCDPHQMCN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 358.45, ALogP 2.97, HBA 6, HBD 0, PSA 60.98, QED 0.7
Compound (SMILES): CN1CCN(c2ncnc3c(C#N)c4n(c23)CCCC4)CC1
InChIKey: CKGDYZYVUMGWBY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 296.38, ALogP 1.39, HBA 6, HBD 0, PSA 60.98, QED 0.8
Compound (SMILES): N#Cc1c2n(c3c(N4CCNCC4)ncnc13)CCCC2
InChIKey: UGNVOLQRAOMBKN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 282.35, ALogP 1.05, HBA 6, HBD 1, PSA 69.77, QED 0.85
Compound (SMILES): N#Cc1c2n(c3c(NCCCc4ccccc4)ncnc13)CCCC2
InChIKey: DYIGUYZCHOFXCV-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.42, ALogP 3.68, HBA 5, HBD 1, PSA 66.53, QED 0.72
Compound (SMILES): N#Cc1c2n(c3c(NCc4ccccc4)ncnc13)CCCC2
InChIKey: HYORLGVAHLPSFT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 303.37, ALogP 3.25, HBA 5, HBD 1, PSA 66.53, QED 0.81
Compound (SMILES): N#Cc1c2n(c3c(Nc4ccccc4)ncnc13)CCCC2
InChIKey: XCXHUSAJEPRMFX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 289.34, ALogP 3.38, HBA 5, HBD 1, PSA 66.53, QED 0.79
Compound (SMILES): N#Cc1c(C2CCCCCC2)n(C2CCCCCC2)c2c(N3CCN(CCc4ccccc4)CC3)ncnc12
InChIKey: KXDXDKJDPBMWPL-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 524.76, ALogP 7, HBA 6, HBD 0, PSA 60.98, QED 0.32
Compound (SMILES): N#Cc1c(C2CCCCCC2)n(C2CCCCCC2)c2c(N3CCN(Cc4ccccc4)CC3)ncnc12
InChIKey: QFADDTASKZIHPQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 510.73, ALogP 6.96, HBA 6, HBD 0, PSA 60.98, QED 0.35
Compound (SMILES): N#Cc1c(C2CCCCCC2)n(C2CCCCCC2)c2c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)ncnc12
InChIKey: AAOKPBUEBIBSRX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 586.83, ALogP 8.55, HBA 6, HBD 0, PSA 60.98, QED 0.21
Compound (SMILES): N#Cc1c(C2CCCCCC2)n(C2CCCCCC2)c2c(N3CCN(c4ccccc4)CC3)ncnc12
InChIKey: MZQGJROBNUCMTG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 496.7, ALogP 6.96, HBA 6, HBD 0, PSA 60.98, QED 0.37
Compound (SMILES): Cn1cc(C#N)c2ncnc(N3CCN(CCc4ccccc4)CC3)c21
InChIKey: GTTMZNJRBZJIOK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 346.44, ALogP 2.2, HBA 6, HBD 0, PSA 60.98, QED 0.72
Compound (SMILES): CCn1cc(C#N)c2ncnc(N3CCN(CCc4ccccc4)CC3)c21
InChIKey: OHUCNOOSXGZNAK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.46, ALogP 2.69, HBA 6, HBD 0, PSA 60.98, QED 0.7
Compound (SMILES): CCCn1cc(C#N)c2ncnc(N3CCN(CCc4ccccc4)CC3)c21
InChIKey: ZSOWQCNPHFMCNX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 374.49, ALogP 3.08, HBA 6, HBD 0, PSA 60.98, QED 0.66
Compound (SMILES): CC(C)n1cc(C#N)c2ncnc(N3CCN(CCc4ccccc4)CC3)c21
InChIKey: GBQUDWSZESXSJW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 374.49, ALogP 3.25, HBA 6, HBD 0, PSA 60.98, QED 0.69
Compound (SMILES): N#Cc1cn(C2CC2)c2c(N3CCN(CCc4ccccc4)CC3)ncnc12
InChIKey: OMWBXVGBOPPKFD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.48, ALogP 3, HBA 6, HBD 0, PSA 60.98, QED 0.69
Compound (SMILES): N#Cc1cn(-c2ccccc2)c2c(N3CCN(CCc4ccccc4)CC3)ncnc12
InChIKey: CQZKNSHMFZFPME-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 408.51, ALogP 3.66, HBA 6, HBD 0, PSA 60.98, QED 0.5
Compound (SMILES): N#Cc1cn(-c2ccccc2)c2c(N3CCN(Cc4ccccc4)CC3)ncnc12
InChIKey: LAIYCCKEEPGBMZ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 394.48, ALogP 3.61, HBA 6, HBD 0, PSA 60.98, QED 0.53
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCN(C)CC1
InChIKey: NTGOHUNWBPPUHN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of N-terminal GST fused human RET (658 to 1114 amino acid residue) using CSKtide as substrate expressed in baculovirus preincubated for 15 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 441.51, ALogP 3.16, HBA 8, HBD 2, PSA 82.98, QED 0.58
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: PZSVADNOJUBASZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of N-terminal GST fused human RET (658 to 1114 amino acid residue) using CSKtide as substrate expressed in baculovirus preincubated for 15 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 455.53, ALogP 3.55, HBA 8, HBD 2, PSA 82.98, QED 0.5
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCOCC1
InChIKey: NRGSUVYFUYOHAT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of N-terminal GST fused human RET (658 to 1114 amino acid residue) using CSKtide as substrate expressed in baculovirus preincubated for 15 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.46, ALogP 3.25, HBA 8, HBD 2, PSA 88.97, QED 0.59
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCOCC1
InChIKey: FMAHZHHLELDKFL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of N-terminal GST fused human RET (658 to 1114 amino acid residue) using CSKtide as substrate expressed in baculovirus preincubated for 15 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.49, ALogP 3.64, HBA 8, HBD 2, PSA 88.97, QED 0.51
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCS(=O)(=O)CC1
InChIKey: SBXFXKJOURISNO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of N-terminal GST fused human RET (658 to 1114 amino acid residue) using CSKtide as substrate expressed in baculovirus preincubated for 15 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 476.53, ALogP 2.64, HBA 9, HBD 2, PSA 113.88, QED 0.53
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCS(=O)(=O)CC1
InChIKey: WNRKQKKKUPEFMB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of N-terminal GST fused human RET (658 to 1114 amino acid residue) using CSKtide as substrate expressed in baculovirus preincubated for 15 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 490.56, ALogP 3.03, HBA 9, HBD 2, PSA 113.88, QED 0.46
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCC(F)C1
InChIKey: KVRNISQFMUMEHW-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.46, ALogP 3.96, HBA 7, HBD 2, PSA 79.74, QED 0.59
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCCC1C(F)(F)F
InChIKey: KWFXBXZQNRPEJM-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 480.46, ALogP 4.94, HBA 7, HBD 2, PSA 79.74, QED 0.46
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCCC1C(F)(F)F
InChIKey: GITWBPKQKQFIAW-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 494.49, ALogP 5.33, HBA 7, HBD 2, PSA 79.74, QED 0.32
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCc1cccnc1
InChIKey: MDRBDKPJHLBNHX-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.42, ALogP 4.51, HBA 7, HBD 2, PSA 89.39, QED 0.49
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCc1nccn1C
InChIKey: XRMQFDSCUPACJQ-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.42, ALogP 3.85, HBA 8, HBD 2, PSA 94.32, QED 0.5
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCc1noc(C)n1
InChIKey: RDOXFGHLLUYIIL-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 411.39, ALogP 3.81, HBA 9, HBD 2, PSA 115.42, QED 0.49
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCC1CCN(C)CC1
InChIKey: YOVYFHXSBABVKY-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 426.49, ALogP 4.26, HBA 7, HBD 2, PSA 79.74, QED 0.61
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCC1CCCO1
InChIKey: YPSQQALJBJERNM-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.42, ALogP 4.09, HBA 7, HBD 2, PSA 85.73, QED 0.65
Compound (SMILES): COCCOc1cc2ncnc(Nc3c(F)ccc(O)c3C)c2cc1OC
InChIKey: JBSUWORACSUHFT-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.38, ALogP 3.56, HBA 7, HBD 2, PSA 85.73, QED 0.61
Compound (SMILES): COCCCOc1cc2ncnc(Nc3c(F)ccc(O)c3C)c2cc1OC
InChIKey: ZRMROEVVGYPDDE-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.41, ALogP 3.95, HBA 7, HBD 2, PSA 85.73, QED 0.57
Compound (SMILES): CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1
InChIKey: BCIPILGGOSCOMC-MHZLTWQESA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding Assay: All the FP based experiments were performed in MICROFLUOR 2 Black, "U" Bottom, 96-well Microtiter Plates (ThermoSci.) and FP was measured as mP units in a microplate reader (Tecan Ultra) with excitation at 485 nm and emission at 530 nm. To dilutions of WDR5Δ23 (2.2-0 uM) in 100 ul assay buffer (0.1M Phosphate, 25 mM KCl, 0.01% Triton, pH 6.5) 20 ul of a fixed concentration of the tracer in the assay buffer was added, followed by an addition of 5 ul DMSO to give 125 ul of total volume. Each assay had two controls: blank (without protein and tracer) and tracer only (without protein). The plates were incubated on a shaker at room temperature to reach equilibrium and mP values were measured at the 3 hour time point.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 633.84, ALogP 3.4, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): CC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@](C)(NC(=O)C(C)C)CCCCNC(=O)[C@@H](c2ccccc2)NC1=O
InChIKey: SILRGLDFBXVGOQ-ZMROOPMESA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of SUMO-His-tagged WDR5 (unknown origin) interaction with MLL1 assessed as displacement of fluorescence labelled Ac-ARA peptide substrate from WDR5 expressed in Escherichia coli BL21(DE3) pLysS cells by fluorescence polarization assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 586.74, ALogP 0.32, HBA 6, HBD 8, PSA 207.4, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O
InChIKey: UBCQDVLHVQEUPW-XRFUAQTBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of 125I-NDP-MSH from mouse MC1R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 1004.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCC(=O)NCCCOCCOCCOCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AQJDAJIMJIJQME-RUPCYPOASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of 125I-NDP-MSH from mouse MC4R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 962.12, ALogP -1.47, HBA 13, HBD 12, PSA 357.9, QED 0.01
Compound (SMILES): CC(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)NCC(N)=O
InChIKey: YTZSQMFKINJFMG-ZIJIQSQMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human FLAG-tagged MC4R expressed in HTLA cells assessed as induction of beta-arrestin recruitment after 18 hrs by Presto-tango assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1610.8
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BBSFNUWKFPLIJR-JDRZNSOUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of 125I-NDP-MSH from mouse MC1R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1568.77
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CDSFGYYJZFLWLX-HJJFOVLISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of 125I-NDP-MSH from mouse MC3R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 1630.88
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KJUUQMJYKGOSKZ-VAMAGGONSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of 125I-NDP-MSH from mouse MC3R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 1949.25
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O
InChIKey: RXENDXVKKZXQPW-CSYVQODNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of 125I-NDP-MSH from mouse MC3R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 1054.22
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCC(=O)NCCCOCCOCCOCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CVDQYXOEEAGKLB-HPYHLGIWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of 125I-NDP-MSH from mouse MC3R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 1012.18
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JCKLYCFJKXMTIR-YQCXOBAMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of 125I-NDP-MSH from mouse MC3R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1731
Compound (SMILES): CC1(C)CC(=O)c2c(S(C)(=O)=O)sc(-c3cc[nH]n3)c2C1
InChIKey: BYGAHKPNEBNULG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 2793 nM (pChEMBL 5.550000190734863)
Descriptors: MW 324.43, ALogP 2.7, HBA 5, HBD 1, PSA 79.89, QED 0.92
Compound (SMILES): CC1(C)CC(=O)c2c(SC3CCCC3)sc(-c3cc[nH]n3)c2C1
InChIKey: ZGOQMWNALJKQMK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 346.52, ALogP 5.33, HBA 4, HBD 1, PSA 45.75, QED 0.82
Compound (SMILES): CC1(C)CC(=O)c2c(SCC3CC3)sc(-c3cc[nH]n3)c2C1
InChIKey: NDKVCROTCOWGTI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 332.49, ALogP 4.8, HBA 4, HBD 1, PSA 45.75, QED 0.82
Compound (SMILES): CC1(C)CC(=O)c2c(SCc3ccccc3)sc(-c3cc[nH]n3)c2C1
InChIKey: AWMMEMLUWGKDDE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 368.53, ALogP 5.59, HBA 4, HBD 1, PSA 45.75, QED 0.61
Compound (SMILES): CC1(C)CC(=O)c2c(SCCc3ccccc3)sc(-c3cc[nH]n3)c2C1
InChIKey: KEJWHEZXSGLBBX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human recombinant LRRK2 G2019S mutant using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 382.55, ALogP 5.63, HBA 4, HBD 1, PSA 45.75, QED 0.58