lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: RUBYHLPRZRMTJO-MOVYNIQHSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Competitive irreversible inhibition of CDK13/cyclinK (unknown origin) in presence of Km ATP
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 558.09, ALogP 5.05, HBA 6, HBD 3, PSA 106.25, QED 0.26
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: RUBYHLPRZRMTJO-MOVYNIQHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Competitive irreversible inhibition of CDK12/cyclinK (unknown origin) in presence of Km ATP
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 558.09, ALogP 5.05, HBA 6, HBD 3, PSA 106.25, QED 0.26
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: RUBYHLPRZRMTJO-MOVYNIQHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) in presence of Km ATP
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 558.09, ALogP 5.05, HBA 6, HBD 3, PSA 106.25, QED 0.26
Compound (SMILES): CC(C)OC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F
InChIKey: WBQFZNXXIFCCNS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13507
Assay: Modulation of TRPC1/TRPC3/STIM1/Orai1 in HEK cells assessed as induction of store-operated calcium entry by measuring residual activity preincubated for 30 mins followed by tBhQ-mediated Ca2+ depletion and Ca2+ re-addition to extracellular solution measured for 600 secs by Fluo-4 AM-based fluorometric assay relative to control
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 485.42, ALogP 4.4, HBA 8, HBD 1, PSA 112.13, QED 0.4
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2occc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
InChIKey: JYHWESDDXSBHEO-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15022
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 467.57, ALogP 3.94, HBA 6, HBD 2, PSA 96.8, QED 0.52
Compound (SMILES): CCN(c1cc2occc2c(C(=O)NCc2c(C(F)(F)F)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: JFONWYWBVOYASL-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15022
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 491.51, ALogP 4.69, HBA 5, HBD 2, PSA 87.57, QED 0.52
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C(C)C)CC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIKey: NYWVSLBALKNFJR-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15022
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 576.78, ALogP 5.82, HBA 6, HBD 2, PSA 90.81, QED 0.33
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F
InChIKey: ZGWMHBNCDPRDCJ-UHFFFAOYSA-N
Target: Stromal interaction molecule 1 & 2/Calcium release-activated calcium channel protein 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of STIM1/STIM2/Orai1 (unknown origin) expressed in mouse BV2 cells assessed as induction of store-operated calcium entry by measuring residual activity preincubated for 30 mins followed by tBhQ, mediated Ca2+ depletion and re-addition measured for 600 secs by Fluo-4 AM-based fluorometric assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 471.4, ALogP 4.01, HBA 8, HBD 1, PSA 112.13, QED 0.42
Compound (SMILES): COc1cc(-c2noc3c2CCCC3OCc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: HVSDVHPRZDUPMD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 451.47, ALogP 5.72, HBA 6, HBD 0, PSA 62.31, QED 0.38
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C3(C[C@]12C)N=N3
InChIKey: XTYPPDSIUKPGGA-NHQGGFKJSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of human GABAA receptor alpha1beta2gamma2L expressed in Xenopus laevis oocytes assessed as potentiation of GABA chloride current incubated for 15 to 25 secs by two-electrode voltage clamp assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.5, ALogP 4.37, HBA 4, HBD 1, PSA 62.02, QED 0.77
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F
InChIKey: ZGWMHBNCDPRDCJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13507
Assay: Modulation of TRPC1/TRPC3/STIM1/Orai1 in HEK cells assessed as induction of store-operated calcium entry by measuring residual activity preincubated for 30 mins followed by tBhQ-mediated Ca2+ depletion and Ca2+ re-addition to extracellular solution measured for 600 secs by Fluo-4 AM-based fluorometric assay relative to control
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 471.4, ALogP 4.01, HBA 8, HBD 1, PSA 112.13, QED 0.42
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C3(C[C@]12C)N=N3
InChIKey: XTYPPDSIUKPGGA-NHQGGFKJSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of human GABAA receptor alpha1beta2gamma2L expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced current by measuring GABA EC50 at 1.4 uM incubated for 15 to 25 secs by two-electrode voltage clamp assay (Rvb = 4.5 uM)
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 344.5, ALogP 4.37, HBA 4, HBD 1, PSA 62.02, QED 0.77
Compound (SMILES): CC(C)C(=O)OC[C@@H]1O[C@@H](n2cnc(N)c3c(C(N)=O)c(Br)nc2-3)[C@@H](O)[C@@H]1O
InChIKey: FECJFYFWBIAIIL-WYLSKWGASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged human GST-tagged CDK7/CycH/MAT1 (04 to 108 residues) using kinase tracer 236 probe incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.27, ALogP -0.36, HBA 10, HBD 4, PSA 175.81, QED 0.44
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C3(C[C@]12C)N=N3
InChIKey: XTYPPDSIUKPGGA-NHQGGFKJSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]muscimol from human GABAA receptor alpha1beta3gamma2 expressed in HEK293 TetR cell membranes after 1 hr by liquid scintillation counting method
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 344.5, ALogP 4.37, HBA 4, HBD 1, PSA 62.02, QED 0.77
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: RUBYHLPRZRMTJO-MOVYNIQHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) in presence of Km ATP
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 558.09, ALogP 5.05, HBA 6, HBD 3, PSA 106.25, QED 0.26
Compound (SMILES): CC(C)OC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F
InChIKey: WBQFZNXXIFCCNS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48995
Assay: Modulation of TRPC1/TRPC3/STIM1/Orai1 in HEK cells assessed as induction of store-operated calcium entry by measuring residual activity preincubated for 30 mins followed by tBhQ-mediated Ca2+ depletion and Ca2+ re-addition to extracellular solution measured for 600 secs by Fluo-4 AM-based fluorometric assay relative to control
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 485.42, ALogP 4.4, HBA 8, HBD 1, PSA 112.13, QED 0.4
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2occc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
InChIKey: JYHWESDDXSBHEO-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O75530
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 467.57, ALogP 3.94, HBA 6, HBD 2, PSA 96.8, QED 0.52
Compound (SMILES): CCN(c1cc2occc2c(C(=O)NCc2c(C(F)(F)F)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: JFONWYWBVOYASL-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O75530
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 491.51, ALogP 4.69, HBA 5, HBD 2, PSA 87.57, QED 0.52
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C(C)C)CC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIKey: NYWVSLBALKNFJR-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O75530
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 576.78, ALogP 5.82, HBA 6, HBD 2, PSA 90.81, QED 0.33
Compound (SMILES): COc1cc(-c2noc3c2CCCC3OCc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: HVSDVHPRZDUPMD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 451.47, ALogP 5.72, HBA 6, HBD 0, PSA 62.31, QED 0.38
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F
InChIKey: ZGWMHBNCDPRDCJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48995
Assay: Modulation of TRPC1/TRPC3/STIM1/Orai1 in HEK cells assessed as induction of store-operated calcium entry by measuring residual activity preincubated for 30 mins followed by tBhQ-mediated Ca2+ depletion and Ca2+ re-addition to extracellular solution measured for 600 secs by Fluo-4 AM-based fluorometric assay relative to control
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 471.4, ALogP 4.01, HBA 8, HBD 1, PSA 112.13, QED 0.42
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2occc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
InChIKey: JYHWESDDXSBHEO-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92800
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 467.57, ALogP 3.94, HBA 6, HBD 2, PSA 96.8, QED 0.52
Compound (SMILES): CCN(c1cc2occc2c(C(=O)NCc2c(C(F)(F)F)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: JFONWYWBVOYASL-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92800
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 491.51, ALogP 4.69, HBA 5, HBD 2, PSA 87.57, QED 0.52
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C(C)C)CC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIKey: NYWVSLBALKNFJR-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92800
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 576.78, ALogP 5.82, HBA 6, HBD 2, PSA 90.81, QED 0.33
Compound (SMILES): COc1cc(-c2noc3c2CCCC3OCc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: HVSDVHPRZDUPMD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 451.47, ALogP 5.72, HBA 6, HBD 0, PSA 62.31, QED 0.38
Compound (SMILES): COc1cc(-c2noc3c2CCCC3OCc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: HVSDVHPRZDUPMD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 451.47, ALogP 5.72, HBA 6, HBD 0, PSA 62.31, QED 0.38
Compound (SMILES): Cc1cccc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)c1
InChIKey: XIIQHMZCKCZFDP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.1, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): COc1cc2cn[nH]c2cc1-c1ccc(F)c2c(N)c(C(N)=O)cnc12
InChIKey: RFCJOYPMBVRHBV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human ITK (352 to 617 residues) using myelin basic protein as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 306.9 nM (pChEMBL 6.510000228881836)
Descriptors: MW 351.34, ALogP 2.61, HBA 5, HBD 3, PSA 119.91, QED 0.52
Compound (SMILES): C[C@@H]1OCC2(CCN(c3cnc4c(-c5cccc(Cl)c5Cl)n[nH]c4n3)CC2)[C@@H]1N
InChIKey: HNONCNSCKGVMAR-BBATYDOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Q-patch assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.34, ALogP 3.66, HBA 6, HBD 2, PSA 92.95, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HHGDUTJHZKFJND-ODXRWUIZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]propionyl-pNPY from human NPY Y2 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins by liquid scintillation counting
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1706.04
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(SC2CCCCC2)cc1Cl
InChIKey: JUVRPCRQYSAHSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 406.96, ALogP 2.52, HBA 5, HBD 3, PSA 109.49, QED 0.6
Compound (SMILES): S=C1Sc2ccc(Br)cc2C2=NCCN12
InChIKey: KZIZEDNFZLTFGR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.22, ALogP 2.9, HBA 3, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3cnc(-c4ccc(Br)[nH]4)o3)c12
InChIKey: KKRMILJOOIDRQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.09, ALogP 5.35, HBA 3, HBD 2, PSA 66.84, QED 0.45
Compound (SMILES): CCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCC(=O)NO)C2=O
InChIKey: UODZPFZHXUXNPW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues) expressed in Baculovirus infected insect cells using RHKK-Ac as substrate by fluorimetric assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 383.45, ALogP 3.32, HBA 5, HBD 3, PSA 98.74, QED 0.27
Compound (SMILES): CON=C1CCC(CN2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1
InChIKey: AYAYNILHZVAVDH-YSMPRRRNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG transfected in HEK293 cells by whole-cell patch clamp method
Measurement: IC50 = 47980 nM (pChEMBL 4.320000171661377)
Descriptors: MW 499.52, ALogP 3.9, HBA 9, HBD 0, PSA 101.17, QED 0.45
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)nnn3C3CCNCC3)n2)c1
InChIKey: KNBRONAEQNUZRY-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BRDT N-terminal bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by alpha-screen assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 443.53, ALogP 4.83, HBA 7, HBD 2, PSA 80.55, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNCc1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IBQWAPRWALYKBM-IMNFJDCFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 Lys311Ala mutant expressed in Escherichia coli BL21(DE3) cells incubated for 2 hrs by DELFIA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 604.71, ALogP -0.27, HBA 8, HBD 5, PSA 179.8, QED 0.18
Compound (SMILES): CCOC(=O)N1CCC(=CC#Cc2cccc(F)c2)CC1
InChIKey: ZOPXFORFWFSWGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 287.33, ALogP 3.36, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): O=C(Cn1ccc2ncc(-c3cccc(C(F)(F)F)c3)cc21)NC1CC1
InChIKey: KBTLQCNLMSTKOK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 359.35, ALogP 4, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): COC[C@@H](C)Nc1cc(NC(=O)N2CCCc3cc(CN4CCCCOC4=O)c(C=O)nc32)ncc1C#N
InChIKey: KKJMPXBLFLQRJJ-QGZVFWFLSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.58, ALogP 3.32, HBA 9, HBD 2, PSA 149.78, QED 0.5
Compound (SMILES): COc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: WZYKETQNVWSQLW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChe by Ellman's method
Measurement: IC50 = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 418.58, ALogP 5.96, HBA 4, HBD 1, PSA 43.38, QED 0.39
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: ZMYXCQOKPQVAIY-HNNXBMFYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant PDGFRalpha (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.54, ALogP 4.17, HBA 7, HBD 1, PSA 86.27, QED 0.49
Compound (SMILES): CC(F)(F)CN1C(=O)[C@]2(C)COCCN2c2nc(-c3ccc(NC(=O)NC4CC4)cc3)ncc21
InChIKey: TVISMJDQTRLBBY-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 >= 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 472.5, ALogP 3.02, HBA 6, HBD 2, PSA 99.69, QED 0.69
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Br)cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: SPSNHNYTLIKLAR-PGGKNCGUSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 527.83, ALogP 2.87, HBA 5, HBD 2, PSA 121.93, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: GGNLRFMGAYAJOC-ILVPIRNXSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 cell membranes incubated for 1 hr by scintillation proximity assay
Measurement: IC50 = 0.112 nM (pChEMBL 9.949999809265137)
Descriptors: MW 4401.98
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@@H]1C[C@H]1c1cc(F)ccc1OC.Cl
InChIKey: SSQQZDDUGAUYAE-ZFGDHOEWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 489.64, ALogP 5.92, HBA 4, HBD 1, PSA 54.46, QED 0.3
Compound (SMILES): COc1cccn(CC(=O)NCCc2ccc(-c3ccccc3)cc2)c1=S
InChIKey: DHHBMHIBSJVIFD-UHFFFAOYSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Competitive inhibition of human recombinant IRAP expressed in baculovirus infected sf9 cells using L-AMC as substrate incubated for 5 to 10 mins by Michaelis-Menten analysis
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 378.5, ALogP 4.25, HBA 4, HBD 1, PSA 43.26, QED 0.63
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: KISZAGQTIXIVAR-VWLOTQADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (246 to 595 residues) in doxycycline-induced human HEK293 cells incubated overnight by luciferase based assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 554.49, ALogP 7.8, HBA 3, HBD 1, PSA 49.77, QED 0.31
Compound (SMILES): CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O
InChIKey: AUYCSWFYKYVCLD-HXUWFJFHSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Mink1 Kinase panel
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 482.52, ALogP 1.88, HBA 8, HBD 2, PSA 112.3, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl
InChIKey: BMTAXVGCZUSPJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 400.91, ALogP 2.25, HBA 5, HBD 3, PSA 109.49, QED 0.62
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4cccc(Cl)c4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: CFTRQLKAHBITQD-NIULTJEISA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at LXRalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 670.04, ALogP 6.74, HBA 4, HBD 1, PSA 91.75, QED 0.36
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(F)cccc3Cl)c3ccccc32)cc1
InChIKey: JFLNFZQIUAHYTA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.8, ALogP 5.35, HBA 3, HBD 1, PSA 59.3, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1C1CC1CN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1.Cl
InChIKey: SMWNOTWKMBPIIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 497.11, ALogP 6.14, HBA 6, HBD 0, PSA 43.18, QED 0.22
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc3cc(OCc4ccc(Br)cc4)ccc3c2)SC1=S
InChIKey: NZUUNLGIKOLXCV-NUJZUDFISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli BL21 (DE3) using pNPP as substrate assessed as inhibitor constant measured for 2 mins by colorimetric analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 643.58, ALogP 7.56, HBA 5, HBD 2, PSA 82.63, QED 0.13
Compound (SMILES): Nc1nc2ccc(SCc3ccccc3)cc2s1
InChIKey: CIQLLXFDAJINPX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 272.4, ALogP 4.17, HBA 4, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: FPFUCMKDBKBPMX-GQBCJCMZSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 1.028 nM (pChEMBL 8.989999771118164)
Descriptors: MW 3666.15
Compound (SMILES): COc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)[nH]3)c2)c(OC)c1
InChIKey: BNSNWCFNWYKJCG-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89-C using dsDNA substrate preincubated for 15 mins followed by substrate addition for 1 hr by ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 355.35, ALogP 2.2, HBA 7, HBD 3, PSA 105.58, QED 0.61
Compound (SMILES): CCN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: BXTOQSNOEVAGNK-CYVLTUHYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 344.4, ALogP 1.52, HBA 5, HBD 2, PSA 104.86, QED 0.82
Compound (SMILES): CCCN(CCC)[C@H](c1ccccn1)[C@@H](c1ccccn1)N(CCC)C[C@H](O)CO
InChIKey: ARIVZVAHCXZRND-TUACAJSNSA-N
Target: G protein-activated inward rectifier potassium channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48544
Assay: Inhibition of Kir3.4 (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 414.59, ALogP 3.45, HBA 6, HBD 2, PSA 72.72, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: ICOKTYNJWNRENY-CZVJXMOHSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.442 nM (pChEMBL 9.359999656677246)
Descriptors: MW 3657.14
Compound (SMILES): CCCNP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: XBRYFYVWFPOYAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 354.37, ALogP 2.23, HBA 4, HBD 2, PSA 98.49, QED 0.74
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)c4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GUZDUMGZMCJBMI-JYFAEEROSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of porcine trypsin using Mes-DArg-Gly-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 807.98, ALogP 2.19, HBA 9, HBD 7, PSA 218.92, QED 0.11
Compound (SMILES): O=c1c(-c2ccccc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2
InChIKey: DSIMOSUKRNEDEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK cells incubated for 1 hr by Cheng-Prusoff analysis based microbeta scintillation counting method
Measurement: Ki = 2349 nM (pChEMBL 5.630000114440918)
Descriptors: MW 496.66, ALogP 5.15, HBA 5, HBD 1, PSA 63.03, QED 0.36
Compound (SMILES): Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2)c2ccccc12
InChIKey: FEUCSULPDIVIMX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.84, ALogP 5.52, HBA 3, HBD 1, PSA 59.3, QED 0.47
Compound (SMILES): Cc1ccc2c(C3=C(c4nn(C)c5ncccc45)C(=O)NC3=O)cn(CCCn3ccnc3)c2c1
InChIKey: HIDXSOQYNFDZGM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of recombinant human N-terminal GST-fused glucokinase expressed in Escherichia coli using glucose-6-phosphatedehydrogenase as substrate by spectrophotometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 465.52, ALogP 3.09, HBA 8, HBD 1, PSA 99.63, QED 0.39
Compound (SMILES): CCCCCCCCCCCC(C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChIKey: AHLBNYSZXLDEJQ-CZEMMQRTSA-N
Target: Diacylglycerol lipase-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q91WC9
Assay: Inhibition of full length 3' FLAG-tagged mouse DAGLbeta expressed in African green monkey COS7 cells using sn-1-stearoyl-[14C]-arachidonoyl-glycerol as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by radiometric natural substrate assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(N4Cc5cccc(N(C)S(C)(=O)=O)c5C4)n3)cc2)CC1
InChIKey: OIXHMSMLJCOUJT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 589.64, ALogP 3.82, HBA 8, HBD 1, PSA 101.98, QED 0.46
Compound (SMILES): Cc1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: IPZUHNOYKQXXBS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant full length N-terminal GST His6 fused CDK9 (M1 to F372 residues/ N-terminal His6 tagged Cyclin T1 (M1 to K726 residues) expressed in sf9 cells using RBER-IRStide as substrate incubated for 90 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 239.32, ALogP 3.41, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2occc12
InChIKey: YIYKCUUWYXAJOM-HBJKKLOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse mu opioid receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation incubated for 8 min followed by forskolin stimulation by ELISA
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(OCC(=O)O)cc1
InChIKey: QQXWNIAQCDPFCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain V617F mutant (536 to 812 residues) expressed in baculovirus infected sf9 insect cells measured for 1 hr in presence of fluorescein conjugate tracer by competitive fluorescence polarization assay
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 447.43, ALogP 0.79, HBA 10, HBD 5, PSA 204.55, QED 0.34
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC(O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIKey: NRSBRNRWCATXOT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed as stimulation of mitogenesis incubated for 16 hrs in presence of [3H]thymidine by scintillation spectrometric analysis
Measurement: EC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 485.03, ALogP 3.7, HBA 5, HBD 3, PSA 80.83, QED 0.43
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3cnc(-c4cc(Br)c[nH]4)o3)c12
InChIKey: DIUDONROVOIHIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.09, ALogP 5.35, HBA 3, HBD 2, PSA 66.84, QED 0.45
Compound (SMILES): COc1ccccc1/C=C/c1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: OVDBDNFZYMESOZ-JLHYYAGUSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn B (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 397.43, ALogP 5.28, HBA 6, HBD 1, PSA 65.5, QED 0.49
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3ccnc3)o2)cc1OC
InChIKey: QDBAGSYNQOBNDU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.36, ALogP 4.51, HBA 8, HBD 0, PSA 84.43, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: OUAQDSRODQVGCE-MMAQKVFFSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 3726.25
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccc1O
InChIKey: FNTHJTUPRVAXFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenyl acetate as substrate after 20 mins by spectrophotometric analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 356.23, ALogP 3.33, HBA 3, HBD 4, PSA 73.39, QED 0.49
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NC=O)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KRGVGXOQWKCFDW-HYPLIVHBSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of porcine trypsin using Mes-DArg-Gly-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 695.82, ALogP 0.96, HBA 8, HBD 7, PSA 201.85, QED 0.11
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2cccnc21
InChIKey: QDZHLYBDQFZWCJ-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 3.94 nM (pChEMBL 8.399999618530273)
Descriptors: MW 344.46, ALogP 2.86, HBA 4, HBD 2, PSA 90.01, QED 0.76
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccc4nc(N)sc4c3)cc2)CC1
InChIKey: SIBBAJXMEUBMDM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 473.58, ALogP 2.88, HBA 8, HBD 1, PSA 119.66, QED 0.57
Compound (SMILES): COC[C@]1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC[C@H](C(=O)O)CC1
InChIKey: VTXAHBUSZIDRJU-ATANMQQVSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of human GAL4-fused LXRbeta expressed in African green monkey CV1 cells
Measurement: EC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 671.6, ALogP 5.92, HBA 5, HBD 1, PSA 100.98, QED 0.28
Compound (SMILES): O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)c1ccc([N+](=O)[O-])cc1
InChIKey: IEZFSMIWEFOJSW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase class 2 (SINGLE PROTEIN), Synechocystis sp. (strain PCC 6803 / Kazusa)
UniProt: Q55664
Assay: Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 R51A mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate measured over 5 mins
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 362.32, ALogP 2.34, HBA 7, HBD 3, PSA 147.64, QED 0.32
Compound (SMILES): CCc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1Cl
InChIKey: DRRONPWFEYCYOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 439.99, ALogP 4.98, HBA 4, HBD 1, PSA 48.72, QED 0.5
Compound (SMILES): S=C1Sc2ccc(Cl)cc2C2=NCCN12
InChIKey: QTUPZKLWJSUPTJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.77, ALogP 2.79, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIKey: HAZPAMUWUHDPDA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 3.01, HBA 4, HBD 1, PSA 57.8, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: YTVPHUOIOAOYGF-NIIWIZIZSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.318 nM (pChEMBL 9.5)
Descriptors: MW 3890.41
Compound (SMILES): COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1
InChIKey: HVIGNZUDBVLTLU-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant full length human His-tagged CDK5/p35 expressed in baculovirus expression system
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 494.51, ALogP 3.07, HBA 9, HBD 1, PSA 102.99, QED 0.42
Compound (SMILES): Nc1cc(SCc2ccccc2F)c2nn[nH]c2n1
InChIKey: JMLWUWYLBNAXLU-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: MPO Chlorination (APF) Assay : MPO chlorination activity was measured in 100 mM KPi (pH 7.4) by utilizing the non-fluorescent reagent Aminophenyl fluorescein (APF, Invitrogen catalog #A36003). APF is cleaved by (OCl) to yield the fluorescent compound fluorescein. Reactions were carried out in 50 μL total volume by adding a 25 μL mixture of 200 pM myeloperoxidase and 120 mM NaCl to 100 nL inhibitor in 100% DMSO in a 384 well, non-binding surface clear bottom plate (CORNING® #3655). Enzyme, inhibitor, and chloride were preincubated for ten minutes at rt.After the ten minute preincubation, 25 μL of an APF mixture containing 10 mM APF, 120 mM NaCl and 10 μM H2O2 was added to the plate using the internal dispensing system of a Hammatsu FDSS 6000. Kinetic determinations were carried out immediately on the FDSS 6000 (3 minute kinetic read, 1 read every second, ex: 485 nm, em: 535 nm). IC50 values for inhibitors were calculated by taking the slope of the linear portion of the kinetic measurement (20 seconds to 80-120 secs).IC50 values were calculated by determining the slope of the linear portion of the kinetic trace (180-540 secs), and using that calculated slope to determine % inhibition occurring at each concentration of inhibitor using the following equation:Y = A + B - A 1 + ( C / x ) Dwhere A=minimal Y value (activity level of inhibited sample), B=maximal Y value (activity level of uninhibited sample), C=Log IC50, D=Hill Slope, x=concentration of inhibitor.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 275.31, ALogP 2.37, HBA 5, HBD 2, PSA 80.48, QED 0.72
Compound (SMILES): Cc1cccc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)c1
InChIKey: XIIQHMZCKCZFDP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.1, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): COc1cc2cn[nH]c2cc1-c1ccc(F)c2c(N)c(C(N)=O)cnc12
InChIKey: RFCJOYPMBVRHBV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant full-length human SRC using KVEKIGEGTYGVVYK as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 902.5 nM (pChEMBL 6.039999961853027)
Descriptors: MW 351.34, ALogP 2.61, HBA 5, HBD 3, PSA 119.91, QED 0.52