lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccn12
InChIKey: YPLNCUPFAOBMQF-WLWJZTKJSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) as substrate after 1 hr in the presence of S-adenosyl-L-methionine by high throughput mass spectrometry
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 392.46, ALogP 1.89, HBA 8, HBD 3, PSA 114.49, QED 0.49
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(C5COC5)CCO4)c2)COC3)cnc1OC
InChIKey: ZWPJBXLFZFLGMV-OAQYLSRUSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 535.62, ALogP 1.65, HBA 10, HBD 1, PSA 117.68, QED 0.46
Compound (SMILES): O=C(/C=C/c1cnccc1-c1ccc(F)cc1)Nc1ccc(CCc2nnco2)cc1
InChIKey: IICSXHYHGAAWBA-IZZDOVSWSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of Kinase tracer 236 from recombinant full-length human N-terminal GST-fused CDK8 (1 to 464 residues)/cyclin C (1 to 283 residues) expressed in baculovirus expression system after 60 mins by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.44, ALogP 4.71, HBA 5, HBD 1, PSA 80.91, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCO)CCC5)n3)cc2F)cn1
InChIKey: WNJNPYVLMWCMBP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.51, ALogP 3.86, HBA 8, HBD 2, PSA 80.79, 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)CCCCCCCCCCCCCCCCC(=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: XWUPZLVRPOPXNL-IUHBMISASA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 3519.02
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=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)NCC(=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: HXZBCIBTOVQQKQ-YGOBJZQWSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 4138.64
Compound (SMILES): Cc1c(C(=O)NCC(O)CN2CCc3ccccc3C2)sc2c1CN(C(=O)c1ccc(N(C)C)cc1)CC2
InChIKey: YHSYPORTTFBEAZ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 532.71, ALogP 3.47, HBA 6, HBD 2, PSA 76.12, QED 0.49
Compound (SMILES): COc1ncc(-c2cc(OCCN3CCC(C(C)(C)O)CC3)c3c(c2F)COC3)cc1NS(C)(=O)=O
InChIKey: BMLKNOSLTGSVMD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 523.63, ALogP 3.16, HBA 8, HBD 2, PSA 110.22, QED 0.52
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(C(C)C)CCO4)c2)COC3)cnc1OC
InChIKey: NGUFXHKLJDXNHF-OAQYLSRUSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 521.64, ALogP 2.66, HBA 9, HBD 1, PSA 108.45, QED 0.48
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: NDUJTDBPWASLNG-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 459.51, ALogP 3.14, HBA 10, HBD 3, PSA 131.77, QED 0.38
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)c(F)c1N
InChIKey: JXVLPDQFZKOEPI-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human Kv7.2/Kv7.3 expressed in CHO cells at holding potential of at -85 mV by whole cell patch clamp electrophysiology assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 321.33, ALogP 3.73, HBA 4, HBD 3, PSA 76.38, QED 0.73
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)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(=O)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)NCC(=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@@H](C)O
InChIKey: PHCGJQGSBUQCIS-HGJFXNBKSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 3849.31
Compound (SMILES): CN(C)CCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(C)(=O)=O)CC2)n1
InChIKey: MOLHPKWQCRPJNV-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 2201 nM (pChEMBL 5.659999847412109)
Descriptors: MW 595.68, ALogP 1.4, HBA 12, HBD 0, PSA 122.05, QED 0.32
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O
InChIKey: DXUUMGIBJHDCHX-WDWFXKRRSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.58, ALogP 5.33, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): CC1(C)COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@H]1COCCN21
InChIKey: PMJQDXRPCAZOAR-AWEZNQCLSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 991 nM (pChEMBL 6)
Descriptors: MW 382.47, ALogP 1.5, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](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](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)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=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)[C@@H](C)CC)[C@@H](C)CC
InChIKey: QYURRUOYMLPRIT-RKTHYPFQSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.998 nM (pChEMBL 9)
Descriptors: MW 3772.31
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(C5COC5)CCO4)c2)COC3)cnc1OC
InChIKey: ZWPJBXLFZFLGMV-OAQYLSRUSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 535.62, ALogP 1.65, HBA 10, HBD 1, PSA 117.68, QED 0.46
Compound (SMILES): O=C(/C=C/c1cnccc1-c1ccc(F)cc1)Nc1ccc(CCc2nnco2)cc1
InChIKey: IICSXHYHGAAWBA-IZZDOVSWSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of Kinase tracer 236 from GST-fused CDK19/cyclin C (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 414.44, ALogP 4.71, HBA 5, HBD 1, PSA 80.91, QED 0.44
Compound (SMILES): COc1ncc(-c2cc(OCCN3CCC(C(C)(C)O)CC3)c3c(c2F)COC3)cc1NS(C)(=O)=O
InChIKey: BMLKNOSLTGSVMD-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 523.63, ALogP 3.16, HBA 8, HBD 2, PSA 110.22, QED 0.52
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(C(C)C)CCO4)c2)COC3)cnc1OC
InChIKey: NGUFXHKLJDXNHF-OAQYLSRUSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 521.64, ALogP 2.66, HBA 9, HBD 1, PSA 108.45, QED 0.48
Compound (SMILES): CNC(=O)c1cnc(Nc2ncccc2F)cc1Nc1ccccc1C(N)=O
InChIKey: FNWBFOBFEBSNLZ-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.38, ALogP 2.56, HBA 6, HBD 4, PSA 122.03, QED 0.52
Compound (SMILES): CN(C)CCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(C)(=O)=O)CC2)n1
InChIKey: MOLHPKWQCRPJNV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110alpha/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 595.68, ALogP 1.4, HBA 12, HBD 0, PSA 122.05, QED 0.32
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(C5COC5)CCO4)c2)COC3)cnc1OC
InChIKey: ZWPJBXLFZFLGMV-OAQYLSRUSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 535.62, ALogP 1.65, HBA 10, HBD 1, PSA 117.68, 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)CCCCCCCCCCCCCCCCC(=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: XWUPZLVRPOPXNL-IUHBMISASA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 3519.02
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=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)NCC(=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: HXZBCIBTOVQQKQ-YGOBJZQWSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 4138.64
Compound (SMILES): COc1ncc(-c2cc(OCCN3CCC(C(C)(C)O)CC3)c3c(c2F)COC3)cc1NS(C)(=O)=O
InChIKey: BMLKNOSLTGSVMD-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 523.63, ALogP 3.16, HBA 8, HBD 2, PSA 110.22, QED 0.52
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(C(C)C)CCO4)c2)COC3)cnc1OC
InChIKey: NGUFXHKLJDXNHF-OAQYLSRUSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 521.64, ALogP 2.66, HBA 9, HBD 1, PSA 108.45, QED 0.48
Compound (SMILES): CNC(=O)c1cnc(Nc2ncccc2F)cc1Nc1ccccc1C(N)=O
InChIKey: FNWBFOBFEBSNLZ-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 380.38, ALogP 2.56, HBA 6, HBD 4, PSA 122.03, QED 0.52
Compound (SMILES): CC1(C)COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@H]1COCCN21
InChIKey: PMJQDXRPCAZOAR-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human full-length N-terminal His6-tagged p110alpha/p85alpha expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 7187 nM (pChEMBL 5.139999866485596)
Descriptors: MW 382.47, ALogP 1.5, HBA 8, HBD 1, PSA 89.63, QED 0.84
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)CCCCCCCCCCCCCCCCC(=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: XWUPZLVRPOPXNL-IUHBMISASA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ73
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 3519.02
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=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)NCC(=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: HXZBCIBTOVQQKQ-YGOBJZQWSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.371 nM (pChEMBL 9.430000305175781)
Descriptors: MW 4138.64
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=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)NCC(=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: HXZBCIBTOVQQKQ-YGOBJZQWSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ73
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.357 nM (pChEMBL 9.449999809265137)
Descriptors: MW 4138.64
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=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)NCC(=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: HXZBCIBTOVQQKQ-YGOBJZQWSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.801 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4138.64
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC[C@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: JBZSMPGPVMBGPN-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.5, ALogP 4.98, HBA 7, HBD 1, PSA 69.79, QED 0.48
Compound (SMILES): CC1(C)COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@H]1COCCN21
InChIKey: PMJQDXRPCAZOAR-AWEZNQCLSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 1329 nM (pChEMBL 5.880000114440918)
Descriptors: MW 382.47, ALogP 1.5, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(CC(F)(F)F)CCO3)ccc1-n1cnc(C)c1
InChIKey: MMKFXFHSBXLOBQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 420.4, ALogP 3.48, HBA 8, HBD 1, PSA 77.33, QED 0.68
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCO)CCC5)n3)cc2F)cn1
InChIKey: WNJNPYVLMWCMBP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.51, ALogP 3.86, HBA 8, HBD 2, PSA 80.79, QED 0.49
Compound (SMILES): CC1(C)COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@H]1COCCN21
InChIKey: PMJQDXRPCAZOAR-AWEZNQCLSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 991 nM (pChEMBL 6)
Descriptors: MW 382.47, ALogP 1.5, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC[C@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: JBZSMPGPVMBGPN-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.5, ALogP 4.98, HBA 7, HBD 1, PSA 69.79, QED 0.48
Compound (SMILES): CC1(C)COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@H]1COCCN21
InChIKey: PMJQDXRPCAZOAR-AWEZNQCLSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 1329 nM (pChEMBL 5.880000114440918)
Descriptors: MW 382.47, ALogP 1.5, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(CC(F)(F)F)CCO3)ccc1-n1cnc(C)c1
InChIKey: MMKFXFHSBXLOBQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 420.4, ALogP 3.48, HBA 8, HBD 1, PSA 77.33, QED 0.68
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCO)CCC5)n3)cc2F)cn1
InChIKey: WNJNPYVLMWCMBP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.51, ALogP 3.86, HBA 8, HBD 2, PSA 80.79, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC[C@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: JBZSMPGPVMBGPN-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.5, ALogP 4.98, HBA 7, HBD 1, PSA 69.79, QED 0.48
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(CC(F)(F)F)CCO3)ccc1-n1cnc(C)c1
InChIKey: MMKFXFHSBXLOBQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 420.4, ALogP 3.48, HBA 8, HBD 1, PSA 77.33, QED 0.68
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCO)CCC5)n3)cc2F)cn1
InChIKey: WNJNPYVLMWCMBP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.51, ALogP 3.86, HBA 8, HBD 2, PSA 80.79, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC[C@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: JBZSMPGPVMBGPN-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.5, ALogP 4.98, HBA 7, HBD 1, PSA 69.79, QED 0.48
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(CC(F)(F)F)CCO3)ccc1-n1cnc(C)c1
InChIKey: MMKFXFHSBXLOBQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 420.4, ALogP 3.48, HBA 8, HBD 1, PSA 77.33, QED 0.68
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCO)CCC5)n3)cc2F)cn1
InChIKey: WNJNPYVLMWCMBP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.51, ALogP 3.86, HBA 8, HBD 2, PSA 80.79, QED 0.49
Compound (SMILES): O=C(OC1CCC1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: VUGBXKWRUKYWQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523.42, ALogP 5.6, HBA 7, HBD 0, PSA 76.38, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(Nc3ccccc3)CC2)cc1
InChIKey: XGIRGYAYJREJHB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 346.45, ALogP 2.96, HBA 4, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)CC1)c1cccs1
InChIKey: ADEROMSHHZLAEE-DLDWUFQQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 501.72, ALogP 5.72, HBA 6, HBD 1, PSA 63.05, QED 0.5
Compound (SMILES): COc1ccc(Nc2nnc(C3CCN(C)CC3)o2)cc1
InChIKey: WJWYUTOVHLEWKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 288.35, ALogP 2.63, HBA 6, HBD 1, PSA 63.42, QED 0.93
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCCc1c[nH]c2ccccc12)c1ccc(C(=N)N)cc1)C(C)C
InChIKey: JWQVIEIXGMBAOD-RCXOJSRJSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1440.85
Compound (SMILES): COc1ccc(Nc2nc(C#N)nc(NC3CCNCC3)n2)cc1
InChIKey: OCHLSZQVIBICKF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-LR-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 325.38, ALogP 1.66, HBA 8, HBD 3, PSA 107.78, QED 0.76
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
InChIKey: DXLLSNZJTDGBRA-VUOWKATKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.55, ALogP 1.66, HBA 6, HBD 2, PSA 114.04, QED 0.37
Compound (SMILES): C=CS(=O)(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)c1
InChIKey: RCPFXJSYEQFUSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in intracellular calcium level incubated for 1 hr measured for 180 secs by FLIPR assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 383.47, ALogP 3.46, HBA 3, HBD 2, PSA 96.26, QED 0.71
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CC(=O)N(C)C1)c1cccs1
InChIKey: GDZHRXYFRYYKHQ-NAQMCUANSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 498.7, ALogP 3.67, HBA 7, HBD 1, PSA 83.36, QED 0.6
Compound (SMILES): CCc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: QZNWCXBCJLUOHI-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 341.43, ALogP 3.15, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCSc1nc2ccccc2s1
InChIKey: OQMDSYLOULMQGU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 398.6, ALogP 6.66, HBA 4, HBD 1, PSA 41.99, QED 0.45
Compound (SMILES): CCCc1cc(C(=O)OCC)c(NC(=O)C2CCN(C(C)=O)CC2)s1
InChIKey: NSVWMAFHGWNTIJ-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 366.48, ALogP 3.07, HBA 5, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): O=C(O)c1ccc(C(=O)NC2CCN(c3nc4c(c(Nc5ccc6c(c5)OCCO6)n3)COC4)C2)nc1
InChIKey: QTVODDZWZFDZHV-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 504.5, ALogP 2.12, HBA 10, HBD 3, PSA 148.03, QED 0.45
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: YZOAXRJUGCAARE-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.29, ALogP 4.83, HBA 2, HBD 2, PSA 51.37, QED 0.66
Compound (SMILES): Cc1cccc(C)c1-n1c(Cn2nc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)nc2cccc(F)c2c1=O
InChIKey: OJFZTAMVSCUSJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using Biotin-S11S12 as substrate after 120 mins in presence of ATP by ADPGlo luminescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 535.54, ALogP 4.31, HBA 10, HBD 1, PSA 122.97, QED 0.35
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: XTHNKXHWYMMNTD-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 489.65, ALogP 4.08, HBA 5, HBD 1, PSA 72.54, QED 0.44
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccccc2[nH]1
InChIKey: SCGWNRLWWUYWIA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 423.63, ALogP 7.1, HBA 3, HBD 2, PSA 57.78, QED 0.27
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc(C(=O)N2CCOCC2)cc1
InChIKey: ZFTLZUROCWGPLK-QFIPXVFZSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5 expressed in insect cells co-expressing His-tagged MEP50 using Ser-Gly-Arg-Gly- Lys-Gly-Gly-Lys-Gly-Leu-Gly-Lys-Gly-Gly-Ala-Lys-Arg-His-Arg-Lys-Val-NH2 peptide as substrate after 4 hrs in presence of SAM by Transcreene EPIGEN methyltransferase assays
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 423.51, ALogP 1.31, HBA 5, HBD 2, PSA 82.11, QED 0.73
Compound (SMILES): COc1ccc2c(OCc3nnc4sc(-c5cc[nH]c5)nn34)ccnc2c1
InChIKey: KCOKWTRSLKENOC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-MET preincubated for 20 mins followed by [33P]-ATP addition and measured after 2 hrs by Hot-Spot kinase assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 378.42, ALogP 3.32, HBA 8, HBD 1, PSA 90.22, QED 0.5
Compound (SMILES): COc1ccc2c(c1)N(C)CCN2S(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: YYMWCJPHUCQEOG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Induction of p53 transcriptional activity (unknown origin) expressed in HEK293 cells coexpressing TK-driven Rluc after 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.49, ALogP 2.47, HBA 5, HBD 0, PSA 70.16, QED 0.79
Compound (SMILES): Cn1cc(-c2ccc(Cc3cc(C(=O)NC4CCOCC4)nc4c3ccn4C)cn2)cn1
InChIKey: OYSPYZFYHUIBOS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of human M5 receptor expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization pretreated for 2.5 mins followed by acetylcholine addition and measured after 1 min by Fluo-4-AM dye based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.51, ALogP 2.87, HBA 7, HBD 1, PSA 86.86, QED 0.53
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCC1)c1cccs1
InChIKey: FKHCEPANSGYZPM-BJESRGMDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 469.7, ALogP 5.38, HBA 6, HBD 1, PSA 63.05, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)O)c2-c2cccs2)cc1
InChIKey: JCIZOEQFZRVFQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 479.2 nM (pChEMBL 6.320000171661377)
Descriptors: MW 350.38, ALogP 1.34, HBA 7, HBD 2, PSA 128.17, QED 0.73
Compound (SMILES): Cc1ccn2c3c(c(C(=O)O)c2c1)C(=O)c1cccnc1C3=O
InChIKey: DLTSUTJRTVITAX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in N'-formlylkynurenine formation using D-Tryptophan as substrate in presence of aspartate and methylene blue
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 306.28, ALogP 2.12, HBA 5, HBD 1, PSA 88.74, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CCN(CCCCCCCCCCCC[N+]1=Cc3ccc(OC)c4c3[C@@]3(C=C[C@H](O)C[C@@H]3O4)CC1)C2.[Br-]
InChIKey: YGEAKKWTPGARHF-MHNITIPRSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 120 secs by spectrophotometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 713.98, ALogP 7.21, HBA 7, HBD 2, PSA 83.63, QED 0.11
Compound (SMILES): CC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccccc3)cc2)c1
InChIKey: AWIONHVPTYTSHZ-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 11.91 nM (pChEMBL 7.920000076293945)
Descriptors: MW 497.62, ALogP 2.7, HBA 6, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2ccc(Cl)c3[nH]ccc23)CC1
InChIKey: WIJUXAHWWWCMOV-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.84, ALogP 4.18, HBA 2, HBD 2, PSA 51.37, QED 0.73
Compound (SMILES): O=C1C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ncccc23)C(=O)N1O
InChIKey: AKXUZWMUYIYFBC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant full length human CDK5/p25 expressed in bacteria using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.33, ALogP 2.71, HBA 4, HBD 3, PSA 102.08, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C
InChIKey: IVRWNECFUKZFIO-ZQNCWKIPSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1152.5
Compound (SMILES): Cl.O=C(O)C[C@@H]1COc2cc(OCc3cccc(-c4cccc5c4CCN(Cc4ccccc4)C5)c3)ccc21
InChIKey: OESKKIWCLLNVPT-HZPIKELBSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Transactivation of human GPR40 expressed in HEK293 cells after 24 hrs by Elk-Gal4 luciferase reporter assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 505.61, ALogP 6.44, HBA 4, HBD 1, PSA 59, QED 0.3
Compound (SMILES): O=C(O)C1=C/C(=C(/c2ccc(O)c(C(=O)O)c2)c2cc(Cc3cc(C(c4ccc(O)c(C(=O)O)c4)c4ccc(O)c(C(=O)O)c4)cc(C(=O)O)c3O)cc(C(=O)O)c2O)C=CC1=O
InChIKey: MCXGWLOTFASVGW-GKVNEZTPSA-N
Target: Complement component C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P02748
Assay: Inhibition of C9 binding to C5b678 in zymogen activated human serum assessed as suppression of human erythrocyte lysis after 1 hr by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 858.72, ALogP 5.43, HBA 12, HBD 11, PSA 342.02, QED 0.05
Compound (SMILES): Cc1sc(-c2ccccc2)nc1OCCN1CCCC1
InChIKey: QSGJWSLYRRUXFN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 288.42, ALogP 3.59, HBA 4, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](COCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: RXJPCNAPBKYKMA-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) pre-incubated for 2 hrs before fluorescence substrate addition and measured after 5 mins by fluorescence assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 537.64, ALogP 1.41, HBA 6, HBD 5, PSA 163.47, QED 0.15
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: GXHLJIAHGPNYES-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 508.64, ALogP 3.37, HBA 7, HBD 0, PSA 75.21, QED 0.51
Compound (SMILES): N#Cc1ccccc1-c1ccc(S(=O)(=O)[C@H]2CC[C@H](Nc3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: MUBPHDSWXLQUQT-AQYVVDRMSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 485.53, ALogP 5.84, HBA 5, HBD 1, PSA 82.85, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: XWVWLYYCEJBDOT-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.41, ALogP 3.06, HBA 2, HBD 1, PSA 39.34, QED 0.81