lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCCC2
InChIKey: JPFIVLHIBZXRKR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 24 hrs by sandwich ELISA
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.56, ALogP 4.55, HBA 9, HBD 1, PSA 82.68, QED 0.48
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCCC2
InChIKey: JPFIVLHIBZXRKR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 435.56, ALogP 4.55, HBA 9, HBD 1, PSA 82.68, QED 0.48
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCCC2
InChIKey: JPFIVLHIBZXRKR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as effect on amyloid beta38 level by meso scale discovery
Measurement: EC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 435.56, ALogP 4.55, HBA 9, HBD 1, PSA 82.68, QED 0.48
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCCC2
InChIKey: JPFIVLHIBZXRKR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as effect on amyloid beta40 level by meso scale discovery
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 435.56, ALogP 4.55, HBA 9, HBD 1, PSA 82.68, QED 0.48
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCCC2
InChIKey: JPFIVLHIBZXRKR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as effect on amyloid beta42 level by meso scale discovery
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 435.56, ALogP 4.55, HBA 9, HBD 1, PSA 82.68, QED 0.48
Compound (SMILES): CCn1nc(C(F)(F)F)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIKey: JYVPKNQECOIZTQ-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.44, ALogP 5.42, HBA 7, HBD 1, PSA 60.56, QED 0.42
Compound (SMILES): COc1cc2[nH]c(-c3cn4c(n3)C(c3cccc(F)c3C)OCC4)cc2cc1C#N
InChIKey: SMQMNPILFMTTHX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing human APP695 assessed as reduction in amyloid beta 42 production incubated overnight by sandwich immunoassay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.43, ALogP 4.48, HBA 5, HBD 1, PSA 75.86, QED 0.55
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCCC2
InChIKey: JPFIVLHIBZXRKR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 24 hrs by sandwich ELISA
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.56, ALogP 4.55, HBA 9, HBD 1, PSA 82.68, QED 0.48
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCCC2
InChIKey: JPFIVLHIBZXRKR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 435.56, ALogP 4.55, HBA 9, HBD 1, PSA 82.68, QED 0.48
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCCC2
InChIKey: JPFIVLHIBZXRKR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as effect on amyloid beta38 level by meso scale discovery
Measurement: EC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 435.56, ALogP 4.55, HBA 9, HBD 1, PSA 82.68, QED 0.48
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCCC2
InChIKey: JPFIVLHIBZXRKR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as effect on amyloid beta40 level by meso scale discovery
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 435.56, ALogP 4.55, HBA 9, HBD 1, PSA 82.68, QED 0.48
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCCC2
InChIKey: JPFIVLHIBZXRKR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as effect on amyloid beta42 level by meso scale discovery
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 435.56, ALogP 4.55, HBA 9, HBD 1, PSA 82.68, QED 0.48
Compound (SMILES): N=C(N)NCCCCCNC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZEDVVTNZWFMRKR-IRXDYDNUSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin in human SW480 cells assessed as inhibition of cell adhesion to fibronectin incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 511.61, ALogP -0.64, HBA 6, HBD 7, PSA 206.81, QED 0.1
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCOCC2)n1
InChIKey: BSJSHEXWIGDLOO-SNVBAGLBSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residue incubated for 1 hr by Western blot analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 408.41, ALogP 0.91, HBA 10, HBD 1, PSA 115.41, QED 0.78
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOC[C@@H]2C)n1
InChIKey: PUBXMMWSRUCMJH-TXEJJXNPSA-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 N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins by LanthaScreen TR-FRET assay relative to control
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.45, ALogP 1.9, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(CCO)C3CCCCC3)c(=O)[nH]c12.Cl
InChIKey: NMFDMALDUNWPKI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 510.57, ALogP 3.79, HBA 6, HBD 5, PSA 134.76, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1
InChIKey: RCQGNGSBZNZXOV-SJLPKXTDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.98, ALogP 6.34, HBA 5, HBD 3, PSA 91.93, QED 0.25
Compound (SMILES): Fc1cccc(CSc2ncnc3[nH]cnc23)c1
InChIKey: VBRFYTXQKPWMEZ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 260.3, ALogP 2.78, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cn(Cc3ccccc3)c3ccccc13)CC2
InChIKey: SKNHXCSKTRUJHI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 471, ALogP 5.51, HBA 4, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2OC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIKey: SWCZIYPIOLKCKW-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 569.44, ALogP 4.47, HBA 6, HBD 4, PSA 150.06, QED 0.38
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)ccc(-c2cccc(CO)c2)c1F
InChIKey: XQGRRZAMCBAEKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 466.42, ALogP 4.49, HBA 4, HBD 4, PSA 107.11, QED 0.34
Compound (SMILES): CCn1nc(C(C)(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)c2)cs1
InChIKey: MREQDPIDUGPKBC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 436.59, ALogP 5.57, HBA 8, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: RVJLYMOGPFRCQZ-QGZVFWFLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 501.98, ALogP 4.51, HBA 6, HBD 3, PSA 115.9, QED 0.33
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)c(C(F)(F)F)c2)nc2c1C[C@@H]1COCCN21
InChIKey: RMGRYVPJEBKCAS-DGCLKSJQSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in S6 ribosomal protein phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 436.44, ALogP 2.13, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4cccc(C)c4)CC[C@]3(C)CC[C@]12C
InChIKey: ZWXPKEBNMDSAJA-SUNMMQDUSA-N
Target: Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08238
Assay: Disruption of His-tagged full length HSP90 (unknown origin)/GST-tagged Cdc37 (unknown origin) measured after 1 hr by HTRF method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 554.77, ALogP 8.66, HBA 4, HBD 1, PSA 63.6, QED 0.38
Compound (SMILES): Cc1cc(Nc2ccc(-c3cnc4ncccn34)cn2)nc2c1ncn2CC1CC1
InChIKey: VQQCPWHLJXFLOG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 396.46, ALogP 4, HBA 8, HBD 1, PSA 85.82, QED 0.48
Compound (SMILES): Cc1cc(CNCCO)ccc1OCc1cccc(-c2cccc(COc3ccc(CNCCO)cc3C)c2C)c1C
InChIKey: OXBVQSJSNDTUEX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 (unknown origin) by ELISA
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 568.76, ALogP 5.91, HBA 6, HBD 4, PSA 82.98, QED 0.13
Compound (SMILES): O=C(c1c[nH]c(C(=O)N2CCCC2)c1)N(Cc1ncco1)Cc1ccccc1OC(F)F
InChIKey: QYDKOIRQXZXKTQ-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 444.44, ALogP 3.68, HBA 5, HBD 1, PSA 91.67, QED 0.57
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N(C)C)c1
InChIKey: SXJIZSSKQQTNHW-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 408.4, ALogP 1.71, HBA 4, HBD 2, PSA 94.74, QED 0.7
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn(C)c3C)c(Cl)cn2)C1
InChIKey: JLFRFPIPIGBBMO-UONOGXRCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 389.89, ALogP 3.08, HBA 5, HBD 2, PSA 88.91, QED 0.84
Compound (SMILES): NCC[C@@H]1CCCN1C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VXDZQEMICWJXQW-UOYPZJKHSA-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) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 363.42, ALogP -1.16, HBA 10, HBD 4, PSA 148.57, QED 0.52
Compound (SMILES): Cc1cc(CN[C@H](CO)C(=O)O)c(OCc2cncc(C#N)c2)cc1NCc1cccc(-c2ccccc2)c1Br
InChIKey: DCWRTMXVZLWIPH-MUUNZHRXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 601.5, ALogP 5.42, HBA 7, HBD 4, PSA 127.5, QED 0.17
Compound (SMILES): COc1nc(NCc2cccc(-c3ccccc3)c2C)ccc1CN[C@H](CO)C(=O)O
InChIKey: TWHNFPBKNLKGJZ-OAQYLSRUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 4536 nM (pChEMBL 5.340000152587891)
Descriptors: MW 421.5, ALogP 3.21, HBA 6, HBD 4, PSA 103.71, QED 0.4
Compound (SMILES): N#Cc1cccc(COc2cc(NCc3cccc(-c4ccccc4)c3Br)ccc2CN[C@H](CO)C(=O)O)c1
InChIKey: JWRYMUPYCSNDRQ-MUUNZHRXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 586.49, ALogP 5.71, HBA 6, HBD 4, PSA 114.61, QED 0.17
Compound (SMILES): COC(=O)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: QKUPEYVJRBJWLO-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D (unknown origin)
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 407.47, ALogP 3.78, HBA 7, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): COc1cc(-c2csc(Nc3cc(C(C)(C)C)nn3C)n2)ccc1-n1cnc(C)c1
InChIKey: SOBZZFYHRTZHHR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 422.56, ALogP 5.09, HBA 8, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4ccccc34)c(Cl)cn2)C1
InChIKey: GHLVLJWBRRRDIH-LSDHHAIUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 411.89, ALogP 3.68, HBA 5, HBD 2, PSA 88.39, QED 0.68
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN[C@H](C(=O)O)[C@@H](C)O)cc1
InChIKey: WKIGWEOSVOBNBE-GCQVOTOXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 = 50750 nM (pChEMBL 4.289999961853027)
Descriptors: MW 537.61, ALogP 4.39, HBA 8, HBD 3, PSA 115.71, QED 0.26
Compound (SMILES): CC(=O)NC1CCCC(C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1
InChIKey: AVIWDYSJSPOOAR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.95, ALogP 3.81, HBA 5, HBD 2, PSA 88.91, QED 0.77
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N(C)CCN(C)C)cc3)nc2n(C23CC(C2)C3)c1=O
InChIKey: NTYNHLNPPJSNGN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human full-length N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged Cyclin-T1 (1 to 726 residues) expressed in baculovirus expression system using PEP as substrate incubated for 17 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 460.58, ALogP 3.55, HBA 8, HBD 1, PSA 83.36, QED 0.51
Compound (SMILES): CNC(=O)c1ccc(NC(=O)Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: TVAQIONRRRLOQR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate incubated for 10 mins followed by ATP addition and measured after 30 mins in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 406.45, ALogP 2.47, HBA 6, HBD 3, PSA 108.48, QED 0.61
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N2)NC1=O
InChIKey: ZLONTHJBFIAWQI-DQJPWBRISA-N
Target: CHRNA1/CHRNB1/CHRNG/CHRND (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18916
Assay: Inhibition of rat (alpha1)2betagammadelta expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced channel current response at -70 mV holding potential by two-electrode voltage-clamp assay
Measurement: IC50 = 6.62 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1614.89
Compound (SMILES): CNS(=O)(=O)c1cc(-c2ccn3nc(NC(C)=O)cc3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: AUVXHAYEWAWVGY-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 468.54, ALogP 2.02, HBA 7, HBD 2, PSA 125.77, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(C(=O)Nc3ccccc32)C1c1cccc(-c2ccccc2)c1
InChIKey: HNKXJPOYCMLZTF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1.968 nM (pChEMBL 8.710000038146973)
Descriptors: MW 440.54, ALogP 5.93, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=C1COc2cc(Nc3cc4c(cn3)ncn4CC3CC3)ccc2N1
InChIKey: NQOIVTNXEBEPQR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 335.37, ALogP 2.92, HBA 6, HBD 2, PSA 81.07, QED 0.77
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc(C(F)(F)F)cc4)CO3)c2c1
InChIKey: PJZQINKXMBEZCJ-LBZQVFOQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 as substrate by gel electrophoresis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.45, ALogP 4.37, HBA 5, HBD 1, PSA 69.68, QED 0.59
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(C=O)cc1
InChIKey: GDFMANXRJVPJAJ-YHYXMXQVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 = 48760 nM (pChEMBL 4.309999942779541)
Descriptors: MW 434.49, ALogP 5.28, HBA 6, HBD 0, PSA 63.22, QED 0.32
Compound (SMILES): CN(C)CCN1CCN(Cc2cc(Nc3c4ccc(Cl)cc4nc4ccc(O)cc34)ccc2O)CC1
InChIKey: BQWNIOWWZCEWFX-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of human His-tagged human ERCC1-XPF expressed in Escherichia coli BL21 (DE3) cells using 6-FAM-5'CAGCGCTCGG(20T)CCGAGCGCTG-3'-dabcyl measured for 12 mins by fluorescence incision assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 506.05, ALogP 4.88, HBA 7, HBD 3, PSA 75.1, QED 0.24
Compound (SMILES): O=c1[nH]cc(C2CCCCC2)c2nc(I)cn12
InChIKey: UUXZUIGDOTYCBH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 343.17, ALogP 2.67, HBA 3, HBD 1, PSA 50.16, QED 0.81
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2c(O)cccc2O1
InChIKey: HEOLZYAUVLBZIB-JOYOIKCWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc5c(c4)NC(=O)CS5)CO3)c2c1
InChIKey: RXPOVSSVBGRCOL-WVQHILGCSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 as substrate by gel electrophoresis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 479.56, ALogP 3.39, HBA 7, HBD 2, PSA 98.78, QED 0.56
Compound (SMILES): Cc1nc(Nc2cnc3c(c2)OCC(=O)N3C)cc2c1ncn2CC1CC1
InChIKey: PUQZTPDZIKRZRD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 364.41, ALogP 2.64, HBA 7, HBD 1, PSA 85.17, QED 0.77
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCF)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: FTHWMXAAFNYFAB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 439.52, ALogP 4.11, HBA 9, HBD 1, PSA 82.68, QED 0.47
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)c3)cs1)CCCC2
InChIKey: LLNYFADTTRUZBJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 434.57, ALogP 5.15, HBA 8, HBD 1, PSA 69.79, QED 0.45
Compound (SMILES): CN1CCC[C@H]1c1cncc([C@@H]2CCCN2C)c1
InChIKey: CFMWWRWPGBAHFT-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhbition of [3H] nicotine binding to rat brain alpha4beta2 nAChR by Cheng-Prusoff equation analysis
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 245.37, ALogP 2.62, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): CCn1nc2c(c1N(C)c1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCCC2
InChIKey: PPYITMQZBFIIGX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 449.58, ALogP 4.57, HBA 9, HBD 0, PSA 73.89, QED 0.43
Compound (SMILES): CCOc1ccccc1CN(CC(=O)NC)C(=O)c1c[nH]c(C(=O)N2CCCC2)c1
InChIKey: IFAMPDAQBQWQNV-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 412.49, ALogP 2.04, HBA 4, HBD 2, PSA 94.74, QED 0.69
Compound (SMILES): O=c1c2c(Cl)cccc2nc([C@@H]2CC3(CC3)CN2c2ncnc3[nH]cnc23)n1-c1ccccc1
InChIKey: JMCOBLCEJSXBNG-SFHVURJKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full-length recombinant His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 2 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.94, ALogP 4.44, HBA 7, HBD 1, PSA 92.59, QED 0.42
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCN)cc2Cl)cccc1-c1ccccc1.Cl.Cl
InChIKey: NQBGESYHYRBCLY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 (unknown origin) measured after 2 hrs by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 637.22, ALogP 7.16, HBA 6, HBD 2, PSA 100.61, QED 0.15
Compound (SMILES): N=C(N)NCCCCCNC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZEDVVTNZWFMRKR-IRXDYDNUSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alphavbeta1 integrin (unknown origin) expressed in CHO cells assessed as inhibition of cell adhesion to fibronectin incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 511.61, ALogP -0.64, HBA 6, HBD 7, PSA 206.81, QED 0.1
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCOCC2)n1
InChIKey: BSJSHEXWIGDLOO-SNVBAGLBSA-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 408.41, ALogP 0.91, HBA 10, HBD 1, PSA 115.41, QED 0.78
Compound (SMILES): C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1
InChIKey: RCQGNGSBZNZXOV-SJLPKXTDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin)
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 505.98, ALogP 6.34, HBA 5, HBD 3, PSA 91.93, QED 0.25
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2OC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIKey: SWCZIYPIOLKCKW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 1008 nM (pChEMBL 6)
Descriptors: MW 569.44, ALogP 4.47, HBA 6, HBD 4, PSA 150.06, QED 0.38
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)ccc(-c2cccc(CO)c2)c1F
InChIKey: XQGRRZAMCBAEKL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 466.42, ALogP 4.49, HBA 4, HBD 4, PSA 107.11, QED 0.34
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: RVJLYMOGPFRCQZ-QGZVFWFLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin)
Measurement: IC50 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 501.98, ALogP 4.51, HBA 6, HBD 3, PSA 115.9, QED 0.33
Compound (SMILES): COc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@@H](C#N)[C@@H]4C)C3)[nH]n2)cn1
InChIKey: SDUBOUUIXINQQG-QMCVQRASSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant full length wild-type CDK2/Cyclin E1 (unknown origin) expressed in baculovirus expression system assessed as reduction in production of ADP using 5-FAM-QSPKKG-CONH2 peptide as substrate preincubated with enzyme for 15 mins followed by further incubation with ATP for 45 mins by fluorescence-based microfluidic mobility shift assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 438.49, ALogP 2.61, HBA 7, HBD 2, PSA 133.23, QED 0.71
Compound (SMILES): CC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)F)c4cc(Cl)ccc43)nc(N)c21
InChIKey: RMQPTENEQUQKPM-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02108
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 424.81, ALogP 3.78, HBA 6, HBD 2, PSA 98.72, QED 0.67
Compound (SMILES): COC(=O)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: QKUPEYVJRBJWLO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 407.47, ALogP 3.78, HBA 7, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCCCC(=O)NO)cn1
InChIKey: PANIUKDSNUOBOH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 427.47, ALogP 0.77, HBA 11, HBD 3, PSA 157.2, QED 0.27
Compound (SMILES): CC(=O)NC1CCCC(C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1
InChIKey: AVIWDYSJSPOOAR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 429.95, ALogP 3.81, HBA 5, HBD 2, PSA 88.91, QED 0.77
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N(C)CCN(C)C)cc3)nc2n(C23CC(C2)C3)c1=O
InChIKey: NTYNHLNPPJSNGN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full-length GST-tagged CDK4/cyclinD1 expressed in baculovirus expression system using PEP as substrate incubated for 3 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 460.58, ALogP 3.55, HBA 8, HBD 1, PSA 83.36, QED 0.51
Compound (SMILES): CNc1ccc([N+](=O)[O-])cc1-n1cnc(-c2ccc(C(F)(F)F)cc2O)c1
InChIKey: NDXRKYCETUZOSA-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2/TLR1 transfected in HEK293T cells incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 35.02 nM (pChEMBL 7.460000038146973)
Descriptors: MW 378.31, ALogP 4.21, HBA 6, HBD 2, PSA 93.22, QED 0.52
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N2)NC1=O
InChIKey: ZLONTHJBFIAWQI-DQJPWBRISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha3beta2 expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced channel current response at -70 mV holding potential by two-electrode voltage-clamp assay
Measurement: IC50 = 68.22 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1614.89
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(C(=O)Nc3ccccc32)C1c1cccc(-c2ccccc2)c1
InChIKey: HNKXJPOYCMLZTF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1.589 nM (pChEMBL 8.800000190734863)
Descriptors: MW 440.54, ALogP 5.93, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): CN(C)CCN1CCN(Cc2cc(Nc3c4ccc(Cl)cc4nc4ccc(O)cc34)ccc2O)CC1
InChIKey: BQWNIOWWZCEWFX-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Binding affinity to His-tagged human ERCC1-XPF expressed in Escherichia coli BL21 (DE3) cells by steady-state fluorescence assay
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 506.05, ALogP 4.88, HBA 7, HBD 3, PSA 75.1, QED 0.24
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2c(O)cccc2O1
InChIKey: HEOLZYAUVLBZIB-JOYOIKCWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane preincubated for 5 mins followed by [3H]-Epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: CMXYMOWDNOBGHN-ZXVVBBHZSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 491.39, ALogP 3.82, HBA 6, HBD 5, PSA 137.04, QED 0.11
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc5c(c4)NC(=O)CS5)CO3)c2c1
InChIKey: RXPOVSSVBGRCOL-WVQHILGCSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase-4 assessed as reduction in decatenation of kinetoplast DNA agarose gel electrophoresis method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 479.56, ALogP 3.39, HBA 7, HBD 2, PSA 98.78, QED 0.56
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3cccc(F)c3F)c3ccccc32)nc1N
InChIKey: JNTFPBGZZGJYTA-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02108
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.43, ALogP 3.05, HBA 8, HBD 2, PSA 125.18, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccccc2)C2CCC2)cc1
InChIKey: LASAJHIMIVAYCX-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotransfected with Notch1-VP16-GAL4 fusion and Gal4 luciferase reporter plasmid incubated for 24 hrs by luciferase reporter gene assay luminescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 416.59, ALogP 3.59, HBA 4, HBD 2, PSA 83.63, QED 0.72
Compound (SMILES): O=c1c2c(Cl)cccc2nc([C@@H]2CC3(CC3)CN2c2ncnc3[nH]cnc23)n1-c1ccccc1
InChIKey: JMCOBLCEJSXBNG-SFHVURJKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full-length recombinant N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 2 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 469.94, ALogP 4.44, HBA 7, HBD 1, PSA 92.59, QED 0.42
Compound (SMILES): N=C(N)NCCCCCNC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZEDVVTNZWFMRKR-IRXDYDNUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphavbeta3 integrin (unknown origin) expressed in human SW480 cells transfected with human beta3 assessed as inhibition of cell adhesion to fibrinogen incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 >= 6800 nM (pChEMBL 5.166999816894531)
Descriptors: MW 511.61, ALogP -0.64, HBA 6, HBD 7, PSA 206.81, QED 0.1
Compound (SMILES): C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1
InChIKey: RCQGNGSBZNZXOV-SJLPKXTDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 505.98, ALogP 6.34, HBA 5, HBD 3, PSA 91.93, QED 0.25
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: JDVCZYIRYRWVJK-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 568.59, ALogP 2.75, HBA 8, HBD 5, PSA 179.8, QED 0.15
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2OC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIKey: SWCZIYPIOLKCKW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 569.44, ALogP 4.47, HBA 6, HBD 4, PSA 150.06, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: RVJLYMOGPFRCQZ-QGZVFWFLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 501.98, ALogP 4.51, HBA 6, HBD 3, PSA 115.9, QED 0.33
Compound (SMILES): COc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@@H](C#N)[C@@H]4C)C3)[nH]n2)cn1
InChIKey: SDUBOUUIXINQQG-QMCVQRASSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 full length catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2, CPC Scientific, Sunnyvale, Calif.) (SEQ ID NO:1). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Matl enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (±inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA.
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 438.49, ALogP 2.61, HBA 7, HBD 2, PSA 133.23, QED 0.71
Compound (SMILES): CC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)F)c4cc(Cl)ccc43)nc(N)c21
InChIKey: RMQPTENEQUQKPM-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02108
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production in presence of ODQ by CASA assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 424.81, ALogP 3.78, HBA 6, HBD 2, PSA 98.72, QED 0.67
Compound (SMILES): COC(=O)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: QKUPEYVJRBJWLO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 407.47, ALogP 3.78, HBA 7, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccc(OC(F)(F)F)cc2)C2CCC2)cc1
InChIKey: KEEHEUGOPCFXAV-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotransfected with Notch1-VP16-GAL4 fusion and Gal4 luciferase reporter plasmid incubated for 24 hrs by luciferase reporter gene assay luminescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 500.58, ALogP 4.49, HBA 5, HBD 2, PSA 92.86, QED 0.56
Compound (SMILES): CNS(=O)(=O)c1cc(-c2ccn3nc(NC(C)=O)cc3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: AUVXHAYEWAWVGY-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta/p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 468.54, ALogP 2.02, HBA 7, HBD 2, PSA 125.77, QED 0.57
Compound (SMILES): O=c1c2c(Cl)cccc2nc([C@@H]2CC3(CC3)CN2c2ncnc3[nH]cnc23)n1-c1ccccc1
InChIKey: JMCOBLCEJSXBNG-SFHVURJKSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of human full-length recombinant His-tagged PI3K p110beta/p85beta expressed in baculovirus expression system using PIP2 as substrate measured after 2 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 2641 nM (pChEMBL 5.579999923706055)
Descriptors: MW 469.94, ALogP 4.44, HBA 7, HBD 1, PSA 92.59, QED 0.42