lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCN3CCOCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: BZAZMGAUYLFJOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
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 = 177 nM (pChEMBL 6.75)
Descriptors: MW 520.66, ALogP 3.86, HBA 11, HBD 1, PSA 95.15, QED 0.37
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCN3CCOCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: BZAZMGAUYLFJOA-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 = 177 nM (pChEMBL 6.75)
Descriptors: MW 520.66, ALogP 3.86, HBA 11, HBD 1, PSA 95.15, QED 0.37
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCN3CCOCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: BZAZMGAUYLFJOA-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 = 177 nM (pChEMBL 6.75)
Descriptors: MW 520.66, ALogP 3.86, HBA 11, HBD 1, PSA 95.15, QED 0.37
Compound (SMILES): O=C(CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc(S(=O)(=O)Nc2cncc(Cl)n2)cc1
InChIKey: NCIFTFPQZBACJB-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 670.12, ALogP 3.57, HBA 10, HBD 3, PSA 166.83, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(OCc2cn(CCO)nn2)cc(OCc2cn(CCO)nn2)c1)C(N)=O
InChIKey: DDYKGIVUUJIFBS-GXTUYBNASA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1/CoREST
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1965.29
Compound (SMILES): Cc1c(COc2ccc(CN3CCC[C@H]3C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: ZIQDYSGRPXRJLF-QHCPKHFHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 446.5, ALogP 5.2, HBA 5, HBD 1, PSA 92.91, QED 0.38
Compound (SMILES): COc1cccc(-c2cccc(-c3ccc(CNCCO)c(OC)n3)c2C)c1
InChIKey: UGWXAAXHNQTDBD-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/PD-L1 interaction (unknown origin) preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 378.47, ALogP 3.82, HBA 5, HBD 2, PSA 63.61, QED 0.58
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3(F)CCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: IRIAVSJYFJXVGK-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 433.49, ALogP 3.09, HBA 5, HBD 3, PSA 91.29, QED 0.42
Compound (SMILES): O=C(O)CNCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)noc2c1
InChIKey: WDWCMNPMITYFOQ-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 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 382.9 nM (pChEMBL 6.420000076293945)
Descriptors: MW 465.89, ALogP 4.84, HBA 7, HBD 3, PSA 105.85, QED 0.36
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CC3(F)F)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: RGPNEFLFUFOPHH-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.28 nM (pChEMBL 8.199999809265137)
Descriptors: MW 437.45, ALogP 2.85, HBA 5, HBD 3, PSA 91.29, QED 0.41
Compound (SMILES): c1cc(-c2cn(Cc3ccc4cc(CNC5CC5)[nH]c4c3)nn2)c2cn[nH]c2c1
InChIKey: MEZCOHHISRKBRU-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 383.46, ALogP 3.6, HBA 5, HBD 3, PSA 87.21, QED 0.42
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: UUNRKBQEUSFVRI-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 488.57, ALogP 4.13, HBA 8, HBD 1, PSA 92.07, QED 0.44
Compound (SMILES): OC1CCN(Cc2ccc3c(Nc4cccc(-c5ccccc5)c4Cl)noc3c2)C1
InChIKey: SPJPNFBWGFLNKV-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 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 1488 nM (pChEMBL 5.829999923706055)
Descriptors: MW 419.91, ALogP 5.46, HBA 5, HBD 2, PSA 61.53, QED 0.45
Compound (SMILES): Cc1c(COc2ccc(CNC(C)(CO)CO)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: ABAWWRBKSHMUQR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 92.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 436.51, ALogP 3.98, HBA 6, HBD 3, PSA 104.86, QED 0.33
Compound (SMILES): c1cc2cc(-c3cn(Cc4ccc5cc(CNCC6CCC6)[nH]c5c4)nn3)cnc2[nH]1
InChIKey: LJCUKFPQZQITML-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 411.51, ALogP 4.24, HBA 5, HBD 3, PSA 87.21, QED 0.37
Compound (SMILES): O=C(NCc1ccc2cc(CN3CC4CC(C4)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: VYXSKHFLMHBEGO-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 427.51, ALogP 2.95, HBA 5, HBD 2, PSA 82.5, QED 0.51
Compound (SMILES): CC(=O)NCCNC(=O)[C@@H]1CCCN1Cc1ccc(OCc2cccc(-c3ccccc3)c2C)c([N+](=O)[O-])c1
InChIKey: KGDVRKSXDVPAKT-MHZLTWQESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 530.63, ALogP 4.37, HBA 6, HBD 2, PSA 113.81, QED 0.22
Compound (SMILES): COC(=O)C1CN(Cc2ccc(NC(=O)c3cccc(-c4ccccc4)c3Cl)nc2)C1
InChIKey: YEFFNOWIUORZOP-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/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.91, ALogP 4.26, HBA 5, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NC[C@@H](N)C(=O)O)o2)cc1
InChIKey: KCDFBKJUMIQMFZ-LLVKDONJSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at rat GluN1/GluN2C NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 304.3, ALogP 1.1, HBA 5, HBD 3, PSA 114.79, QED 0.74
Compound (SMILES): CCOC1CN(Cc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)C1
InChIKey: ICMRIVYUAVHOGM-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 431.5, ALogP 2.33, HBA 6, HBD 2, PSA 91.73, QED 0.47
Compound (SMILES): CN1CCC([C@@H](O)c2ccc3cnc(Nc4ccc(-n5ccc(CO)n5)cc4F)cc3n2)CC1
InChIKey: PUZNGRPTWFBCMK-RUZDIDTESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 462.53, ALogP 3.57, HBA 8, HBD 3, PSA 99.33, QED 0.4
Compound (SMILES): COC12CC(CNCc3cc4ccc(CNC(=O)c5cc(=O)n6ccccc6n5)cc4[nH]3)(C1)C2
InChIKey: WEVJEDZAXXMEIM-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 457.53, ALogP 2.76, HBA 6, HBD 3, PSA 100.52, QED 0.38
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@@H](OC(=O)CCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCC.[Na+].[Na+]
InChIKey: FIZILAFFYNWNJL-YOQSVJHZSA-L
Target: Toll-like receptor 4/MD-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O00206
Assay: Binding affinity to NTA sensor chip immobilized recombinant human TLR4/MD2 assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 806.07, ALogP 9.88, HBA 9, HBD 4, PSA 177.92, QED 0.03
Compound (SMILES): CC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCNCC4)cn3)ncc2F)c2cccnc21
InChIKey: LWNRNPDBDXGZSQ-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 460.52, ALogP 3.4, HBA 8, HBD 2, PSA 100.86, QED 0.47
Compound (SMILES): CCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(CC)CC4)cn3)ncc2F)c2cccnc21
InChIKey: UDBGEYDMPMCZES-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 502.6, ALogP 4.52, HBA 8, HBD 1, PSA 92.07, QED 0.4
Compound (SMILES): O=C(NCc1cnc2cc(CNCC34CC(F)(C3)C4)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: FJZMSSQZIGPESC-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 446.49, ALogP 2.48, HBA 6, HBD 3, PSA 104.18, QED 0.4
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCC[C@H]3C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: YPKYJTRJKONDKY-PMERELPUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 577.64, ALogP 6.65, HBA 7, HBD 1, PSA 125.93, QED 0.16
Compound (SMILES): O=C(O)[C@H](CO)NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)noc2c1
InChIKey: OXYNVAXXZFXAPS-IBGZPJMESA-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 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 1723.5 nM (pChEMBL 5.760000228881836)
Descriptors: MW 495.92, ALogP 4.2, HBA 8, HBD 4, PSA 126.08, QED 0.28
Compound (SMILES): CC(C)(C)C1CN(Cc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)C1
InChIKey: HTPAYMDYLIERNT-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 443.55, ALogP 3.58, HBA 5, HBD 2, PSA 82.5, QED 0.49
Compound (SMILES): CC1(C)CCN(Cc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)CC1
InChIKey: FMVSGMCYTPMIRT-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 3.84 nM (pChEMBL 8.420000076293945)
Descriptors: MW 443.55, ALogP 3.73, HBA 5, HBD 2, PSA 82.5, QED 0.49
Compound (SMILES): Cc1c(COc2ccc(CN3CCC[C@H]3C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: WRHYSJSCSMATNJ-PRRYLYCMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 547.61, ALogP 4.06, HBA 7, HBD 3, PSA 142.24, QED 0.24
Compound (SMILES): OC[C@@H](O)CNCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1
InChIKey: FVWUXRWBJXLEBM-QHCPKHFHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 624.92, ALogP 5.91, HBA 8, HBD 3, PSA 109.87, QED 0.16
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)no1
InChIKey: DFRHRVRXNJHTIM-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 638.68, ALogP 3.42, HBA 10, HBD 3, PSA 167.08, QED 0.23
Compound (SMILES): O=C(NCc1ccc2cc(CCN3CC4(CCC4)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: LKGODYPZECUXPL-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 441.54, ALogP 3.13, HBA 5, HBD 2, PSA 82.5, QED 0.48
Compound (SMILES): CC1(NCc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)CCCC1
InChIKey: FJMHEKOYGWLDTQ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 429.52, ALogP 3.53, HBA 5, HBD 3, PSA 91.29, QED 0.44
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(OC)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: FRDUGOTXGUABSQ-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 2622 nM (pChEMBL 5.579999923706055)
Descriptors: MW 486.62, ALogP 4.36, HBA 9, HBD 1, PSA 84.23, QED 0.39
Compound (SMILES): N#C/N=C(\N)Nc1cccc(C(=O)NCC(=O)NC[C@@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c1
InChIKey: APHKHUSBFXJNCH-OAHLLOKOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 520.33, ALogP 0.93, HBA 6, HBD 6, PSA 198.8, QED 0.16
Compound (SMILES): O=C(NC1CC1)c1cncc(-c2ccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)cc2)c1
InChIKey: AATSPYFUWUVIKH-ZJSXRUAMSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 61210 nM (pChEMBL 4.210000038146973)
Descriptors: MW 571.99, ALogP 4.41, HBA 5, HBD 4, PSA 112.22, QED 0.34
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@@H](CO)C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: OSMGUYQPLQWZTC-NDEPHWFRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 567.6, ALogP 5.14, HBA 8, HBD 3, PSA 154.95, QED 0.15
Compound (SMILES): O=C(NCc1ccc2cc(CNC3CCCCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: RZUUNIWZRJYVFZ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 429.52, ALogP 3.53, HBA 5, HBD 3, PSA 91.29, QED 0.44
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc(Cl)c2)o1)C(=O)O
InChIKey: IENUWFFMHHGDNH-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Agonist activity at rat GluN1/GluN2A NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 308.72, ALogP 1.74, HBA 4, HBD 3, PSA 105.56, QED 0.78
Compound (SMILES): CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(=O)OC(C)(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: GZSKOLKSWGRKHV-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.65, ALogP 5.08, HBA 10, HBD 1, PSA 101.3, QED 0.35
Compound (SMILES): O=C(NCc1ccc2cc(CN3CC4(CCCCC4)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: IJQKOMIKVDJAJG-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 455.56, ALogP 3.87, HBA 5, HBD 2, PSA 82.5, QED 0.48
Compound (SMILES): Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: WJUGXVVGJBMWKY-LVWCUCSXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 561.64, ALogP 4.45, HBA 7, HBD 3, PSA 142.24, QED 0.23
Compound (SMILES): O=C(NCc1ccc2cc(CN3CC4CCC3CC4)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: XUYVUQONTLMTRE-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.62 nM (pChEMBL 8.180000305175781)
Descriptors: MW 441.54, ALogP 3.48, HBA 5, HBD 2, PSA 82.5, QED 0.5
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIKey: NYLIGQXHXGYNAU-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 557.6, ALogP 1.97, HBA 8, HBD 3, PSA 155.04, QED 0.4
Compound (SMILES): CC#CCNCc1cc2ccc(CNC(=O)c3cc(=O)n4ccccc4n3)cc2[nH]1
InChIKey: RTLJDTSKAYUCMC-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.45, ALogP 2.22, HBA 5, HBD 3, PSA 91.29, QED 0.34
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]cn1)Nc1ncnc(OCc2cccc(-c3ccccc3)c2C)n1
InChIKey: JVPSKGGRSWVYBV-NRFANRHFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay
Measurement: IC50 = 4196 nM (pChEMBL 5.380000114440918)
Descriptors: MW 444.5, ALogP 3.35, HBA 8, HBD 2, PSA 114.91, QED 0.38
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CC6CCC(C5)O6)c(C#N)cc4F)cc3n2)CC1
InChIKey: PHVGAEJTLZFYTO-UQIPPQJZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 516.62, ALogP 4.3, HBA 8, HBD 2, PSA 97.54, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)NCCCN1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1
InChIKey: FXPJXSGYDSEBFL-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 592.74, ALogP 5.59, HBA 7, HBD 2, PSA 110.59, QED 0.24
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(F)c3)c2Br)cc1OCc1ccc2nonc2c1
InChIKey: ORTNFQIYZXAUFL-AREMUKBSSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 656.89, ALogP 6.14, HBA 8, HBD 3, PSA 126.94, QED 0.15
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccccc4F)cc3n2)CC1
InChIKey: STFCTZRFHURCAL-JOCHJYFZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 380.47, ALogP 4.06, HBA 5, HBD 2, PSA 61.28, QED 0.71
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(S(C)(=O)=O)cc4F)cc3n2)CC1
InChIKey: FONDNEXKEYTNCS-HSZRJFAPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 458.56, ALogP 3.47, HBA 7, HBD 2, PSA 95.42, QED 0.6
Compound (SMILES): O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)n2ccccc2n1
InChIKey: JYIYLPUWPQWIQE-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 318.34, ALogP 2.11, HBA 4, HBD 2, PSA 79.26, QED 0.61
Compound (SMILES): COc1cnc(C#N)c(-c2cn(Cc3ccc4cc(CNCC5CCC5)[nH]c4c3)nn2)c1
InChIKey: GDAACIHOBUCGGJ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 427.51, ALogP 3.64, HBA 7, HBD 2, PSA 104.44, QED 0.44
Compound (SMILES): Cc1c(COc2ccc(CN3CCC[C@H]3C(=O)NCC(C)(C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: UZXGWGALFVXPSR-SANMLTNESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 517.63, ALogP 5, HBA 6, HBD 2, PSA 104.94, QED 0.29
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc2F)c2cccnc21
InChIKey: RJPDDGYMLOBYHK-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.6, ALogP 4.36, HBA 9, HBD 1, PSA 101.3, QED 0.42
Compound (SMILES): NS(=O)(=O)CCNCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1
InChIKey: RDKRHJCVJRPQAJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 341.7 nM (pChEMBL 6.46999979019165)
Descriptors: MW 657.97, ALogP 5.84, HBA 8, HBD 2, PSA 129.57, QED 0.16
Compound (SMILES): OC1(CNCc2cc3ccc(Cn4cc(-c5cccc6[nH]ncc56)nn4)cc3[nH]2)CCC1
InChIKey: ZQNATVWJYWGQNO-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 427.51, ALogP 3.36, HBA 6, HBD 4, PSA 107.44, QED 0.32
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]cn1)Nc1nc(OCc2cccc(C#N)c2)nc(OCc2cccc(-c3ccccc3)c2C)n1
InChIKey: RRKVEVDRNSLCRZ-NDEPHWFRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 575.63, ALogP 4.8, HBA 10, HBD 2, PSA 147.93, QED 0.2
Compound (SMILES): O=C(CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc(S(=O)(=O)Nc2cncc(Cl)n2)cc1
InChIKey: NCIFTFPQZBACJB-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 670.12, ALogP 3.57, HBA 10, HBD 3, PSA 166.83, QED 0.23
Compound (SMILES): CN1CCC([C@@H](O)c2ccc3cnc(Nc4ccc(-n5ccc(CO)n5)cc4F)cc3n2)CC1
InChIKey: PUZNGRPTWFBCMK-RUZDIDTESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 462.53, ALogP 3.57, HBA 8, HBD 3, PSA 99.33, QED 0.4
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)no1
InChIKey: DFRHRVRXNJHTIM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 638.68, ALogP 3.42, HBA 10, HBD 3, PSA 167.08, QED 0.23
Compound (SMILES): O=C(NC1CC1)c1cncc(-c2ccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)cc2)c1
InChIKey: AATSPYFUWUVIKH-ZJSXRUAMSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 39030 nM (pChEMBL 4.409999847412109)
Descriptors: MW 571.99, ALogP 4.41, HBA 5, HBD 4, PSA 112.22, QED 0.34
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KOZVCGWLUOIURC-HSPIWKBPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1423.61
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc(Cl)c2)o1)C(=O)O
InChIKey: IENUWFFMHHGDNH-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at rat GluN1/GluN2C NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 308.72, ALogP 1.74, HBA 4, HBD 3, PSA 105.56, QED 0.78
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIKey: NYLIGQXHXGYNAU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 557.6, ALogP 1.97, HBA 8, HBD 3, PSA 155.04, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CSSC[C@H]2NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC2=O)NC1=O
InChIKey: GZXDJCHURZNMKE-JROJWFROSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 2594.99
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CC6CCC(C5)O6)c(C#N)cc4F)cc3n2)CC1
InChIKey: PHVGAEJTLZFYTO-UQIPPQJZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 516.62, ALogP 4.3, HBA 8, HBD 2, PSA 97.54, QED 0.52
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccccc4F)cc3n2)CC1
InChIKey: STFCTZRFHURCAL-JOCHJYFZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 380.47, ALogP 4.06, HBA 5, HBD 2, PSA 61.28, QED 0.71
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(S(C)(=O)=O)cc4F)cc3n2)CC1
InChIKey: FONDNEXKEYTNCS-HSZRJFAPSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 458.56, ALogP 3.47, HBA 7, HBD 2, PSA 95.42, QED 0.6
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KOZVCGWLUOIURC-HSPIWKBPSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Antagonist activity at rat alpha2beta2 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1423.61
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc(Cl)c2)o1)C(=O)O
InChIKey: IENUWFFMHHGDNH-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2D NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.72, ALogP 1.74, HBA 4, HBD 3, PSA 105.56, QED 0.78
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CC6CCC(C5)O6)c(C#N)cc4F)cc3n2)CC1
InChIKey: PHVGAEJTLZFYTO-UQIPPQJZSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 120 mins by EZ reader method
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 516.62, ALogP 4.3, HBA 8, HBD 2, PSA 97.54, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5cn[nH]c5)c4)c3n2)cn1
InChIKey: NVTNPVQFMSQPJQ-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of human recombinant HIPK2 using myelin substrate by radiometric scintillation assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 341.37, ALogP 4.29, HBA 5, HBD 1, PSA 72.53, QED 0.53
Compound (SMILES): N#Cc1ccc(N2C3CCC2CN(C(=O)CCS(=O)(=O)c2cccc4ncsc24)C3)nc1
InChIKey: WKWYANDGYZVVAK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic receptor M4 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 467.58, ALogP 2.61, HBA 8, HBD 0, PSA 107.26, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4cccc(F)c4)oc3c2)cc1
InChIKey: FFSYPDOYYMJFKT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human full-length ABCB1 expressed in FLp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 2.5 uM measured after 72 hrs by SRB assay (Rvb = 797 +/- 73 nM)
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 501.54, ALogP 7.15, HBA 6, HBD 1, PSA 77.77, QED 0.2
Compound (SMILES): O=C1/C(=N\Nc2nccs2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1
InChIKey: KYVZVVOQWWCVPP-MOHJPFBDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate prewarmed for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.52, ALogP 4.49, HBA 8, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4ccc(C(C)(C)C)cc4)c3n2)nn1
InChIKey: QCOJLKVLLTZZSA-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of human recombinant HIPK2 using myelin substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 332.41, ALogP 4.59, HBA 5, HBD 0, PSA 56.74, QED 0.54
Compound (SMILES): COCCNc1cc(NC(=O)N(C)c2ccc(CN3CCN(C)CC3=O)c(C=O)n2)ncc1C#N
InChIKey: WMIQOTMTEKRJFD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition Assay: FGFR3: The in vitro activity of FGFR3 was determined by assaying the phosphorylation level of the substrate in the kinase reaction, by means of an HTRF kinase assay kit. The reaction buffer comprised the following components: 5-fold diluted Enzymatic buffer/kinase 5×(main ingredient: 50 mM HEPES, pH 7.0), 5 mM MgCl2, 1 mM DTT; the human recombinant FGFR3 catalytic structural domain protein (amino acids 399-806), diluted with the reaction buffer to a 0.3 ng/μL kinase solution; the substrate reaction solution comprised a biotin labeled tyrosine kinase substrate diluted with the reaction buffer to 1000 nM, and 90 μM ATP, and the assay solution comprised an Eu3+ labeled cage-shaped antibody diluted with the assay buffer to 0.125 ng/μL, and 62.5 nM streptavidin labeled XL665.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.53, ALogP 1.16, HBA 9, HBD 2, PSA 143.79, QED 0.4
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: VNCIWNGCMAKKEO-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Binding affinity to LIMK2 in human HeLa cells assessed as apparent dissociation constant incubated for 45 mins by kinobead based pulldown assay
Measurement: Kd = 1657 nM (pChEMBL 5.78000020980835)
Descriptors: MW 422.55, ALogP 4.93, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): Nc1nc(Nc2ccc(F)c(Cl)c2)c2ncn(Cc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIKey: BWFYYTOGYBJCQR-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 expressed in baculovirus using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate by Fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.94, ALogP 4.83, HBA 8, HBD 4, PSA 136.77, QED 0.24
Compound (SMILES): C=CCOc1ccc2occc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: CSTYJUKZFXDVEQ-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C INI receptor expressed in human HEK293 cells assessed as induction of beta-arrestin-2 recruitment incubated for 20 hrs by Tango assay
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 243.31, ALogP 3.06, HBA 3, HBD 1, PSA 48.39, QED 0.82
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: FLFNAHDPAHKVGI-ZKUUFLNTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu-opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition in presence of IBMX by Glo-sensor cAMP assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1014.29
Compound (SMILES): COc1cc(OC)c2c(N3CCS(=O)(=O)CC3)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: YRUAJZFECDBHMT-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged HDAC9 (1 to 1069 residues) expressed in wheat germ expression system using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 572.68, ALogP 3.61, HBA 10, HBD 2, PSA 140.18, QED 0.2