lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC1(F)CC(CNCc2cc3ccc(Cc4cn(-c5cccn6cncc56)nn4)cc3[nH]2)C1
InChIKey: GTTUPSINADGZDV-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 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 447.49, ALogP 4.12, HBA 6, HBD 2, PSA 75.83, QED 0.39
Compound (SMILES): Cc1c(COc2ccc(CN3CCC[C@H]3C(=O)NCCO)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: WTNSWFHHQASJGY-VWLOTQADSA-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 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 489.57, ALogP 4.22, HBA 6, HBD 2, PSA 104.94, QED 0.33
Compound (SMILES): COc1nc(NC(=O)c2cccc(-c3ccccc3)c2Cl)ccc1CNCCNC(C)=O
InChIKey: JCCUOBQCGGCQFA-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 452.94, ALogP 3.89, HBA 5, HBD 3, PSA 92.35, QED 0.43
Compound (SMILES): c1cc(-c2cn(Cc3ccc4cc(CNCC5CC5)[nH]c4c3)nn2)c2cn[nH]c2c1
InChIKey: HLOSSEYSSHSDNN-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 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 397.49, ALogP 3.85, HBA 5, HBD 3, PSA 87.21, QED 0.39
Compound (SMILES): O=C(NCc1ccc2cc(CNCC34CCC(C3)C4)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: ZIQJKLXRJPGHGU-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 441.54, ALogP 3.39, HBA 5, HBD 3, PSA 91.29, QED 0.41
Compound (SMILES): CC(C)(C)C(C)(C)NCc1cc2ccc(CNC(=O)c3cc(=O)n4ccccc4n3)cc2[nH]1
InChIKey: RMSJVIFLBNYTHE-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 = 6.99 nM (pChEMBL 8.15999984741211)
Descriptors: MW 445.57, ALogP 4.02, HBA 5, HBD 3, PSA 91.29, QED 0.42
Compound (SMILES): COc1ccccc1-c1cccc(C(=O)Nc2ccc(CNCCNC(C)=O)cn2)c1Cl
InChIKey: GWIUUVBRSIIKOD-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 452.94, ALogP 3.89, HBA 5, HBD 3, PSA 92.35, QED 0.43
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CCC3)[nH]c2c1)c1cccc2[nH]ncc12
InChIKey: AKIVSLZCEDMGSK-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 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 387.49, ALogP 3.86, HBA 3, HBD 4, PSA 85.6, QED 0.39
Compound (SMILES): CCc1ccc(F)c(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c1
InChIKey: SMUQLRPBIZRLKK-XMMPIXPASA-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 408.52, ALogP 4.62, HBA 5, HBD 2, PSA 61.28, QED 0.64
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4c[nH]c5ncccc45)n3)nc2)CC1
InChIKey: BTGKONUBBUHPMC-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 460.52, ALogP 3.46, HBA 7, HBD 2, PSA 102.93, QED 0.47
Compound (SMILES): COc1ccc(-c2cccc(C(=O)Nc3ccc(CNCCNC(C)=O)cn3)c2Cl)cc1
InChIKey: GEBYDYCQGUCAAV-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 452.94, ALogP 3.89, HBA 5, HBD 3, PSA 92.35, QED 0.43
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)c2c(Cl)cc(-c3ccccc3)cc2Cl)C(=O)O)c1
InChIKey: MXKKJWZHRYOVNH-FQEVSTJZSA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 571.42, ALogP 2.69, HBA 5, HBD 7, PSA 186.5, QED 0.14
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(-c4ccccc4)c(C)c3)o2)cc1
InChIKey: GULRXEVWSABIBR-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 (unknown origin) interaction pre-incubated for 15 mins and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.41, ALogP 5.46, HBA 5, HBD 1, PSA 60.18, QED 0.51
Compound (SMILES): CC(=O)NCCNc1nc(Cl)nc(OCc2cccc(-c3ccccc3)c2C)n1
InChIKey: FCIVFDYUEXIOPM-UHFFFAOYSA-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 = 315 nM (pChEMBL 6.5)
Descriptors: MW 411.89, ALogP 3.63, HBA 6, HBD 2, PSA 89.03, QED 0.55
Compound (SMILES): O=C(Nc1ccc(CN2CC[C@H](C(=O)O)C2)cn1)c1cccc(-c2ccc3c(c2)OCCO3)c1F
InChIKey: VZRKKGOPHMCRKV-SFHVURJKSA-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 477.49, ALogP 3.82, HBA 6, HBD 2, PSA 100.99, QED 0.56
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: HXLDVYGDASHSGS-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 = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 523.59, ALogP 5.68, HBA 7, HBD 2, PSA 117.65, QED 0.14
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(Cl)c3)c2Br)cc1OCc1ccc2nonc2c1
InChIKey: XEPZSUITGMNYNC-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 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 673.35, ALogP 6.65, HBA 8, HBD 3, PSA 126.94, QED 0.13
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: MFQFZLWCFZZHAI-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human Calu-6 cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 3, PSA 91.29, QED 0.43
Compound (SMILES): Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)N3CCC[C@H]3C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: BNOHSMXBTPWYCH-NSOVKSMOSA-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 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 557.65, ALogP 5.58, HBA 6, HBD 1, PSA 113.22, QED 0.27
Compound (SMILES): O=c1cc(-c2cn(Cc3ccc4cc(CNCC5CCC5)[nH]c4c3)nn2)nc2ccccn12
InChIKey: KNCXZDPXMHPQEC-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 439.52, ALogP 3.37, HBA 7, HBD 2, PSA 92.9, QED 0.41
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc2F)c2cccnc21
InChIKey: RGBKHNZWYZJNDD-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 504.57, ALogP 4.37, HBA 9, HBD 1, PSA 101.3, QED 0.44
Compound (SMILES): Cl.Cl.Clc1cc(CNCCN2CCCCC2)c(OCc2ccc3nonc3c2)cc1OCc1cccc(-c2ccccc2)c1Cl
InChIKey: RURBHGAATUITEX-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 = 290.9 nM (pChEMBL 6.539999961853027)
Descriptors: MW 617.58, ALogP 7.93, HBA 7, HBD 1, PSA 72.65, QED 0.14
Compound (SMILES): O=C(NCc1ccc2cc(CNC3CC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: VACQSTDQBDBCJL-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 = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 387.44, ALogP 2.36, HBA 5, HBD 3, PSA 91.29, QED 0.47
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccc(F)cc3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: KEOLYTUYZQRZQI-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 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 612.44, ALogP 6.03, HBA 8, HBD 3, PSA 126.94, QED 0.15
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-c5cccc(C#N)c5)cc4F)cc3n2)CC1
InChIKey: KKNXJZMTIWJEEF-GDLZYMKVSA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 481.58, ALogP 5.6, HBA 6, HBD 2, PSA 85.07, QED 0.39
Compound (SMILES): CN(C)CCNC(=O)c1cncc(-c2cccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)c2)c1
InChIKey: OQXRMEANXAJBPJ-RCZVLFRGSA-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 = 21750 nM (pChEMBL 4.659999847412109)
Descriptors: MW 603.05, ALogP 3.81, HBA 6, HBD 4, PSA 115.46, QED 0.3
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(/N=N/c4ccc(S(=O)(=O)Nc5ncccn5)cc4)CC3)c(F)cc2c1=O
InChIKey: IYXZPIBXDPHISI-QOSDPKFLSA-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 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 592.61, ALogP 3.59, HBA 10, HBD 2, PSA 162.45, QED 0.29
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2)o1)C(=O)O
InChIKey: CJCZIRUIZPGUTA-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 274.28, ALogP 1.09, HBA 4, HBD 3, PSA 105.56, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)c2)cn1
InChIKey: LEWXUAJBYVYJAK-WIYYLYMNSA-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 = 16160 nM (pChEMBL 4.789999961853027)
Descriptors: MW 582, ALogP 3.89, HBA 6, HBD 4, PSA 129.29, QED 0.34
Compound (SMILES): CCc1ccc(F)c(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c1
InChIKey: SMUQLRPBIZRLKK-XMMPIXPASA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 408.52, ALogP 4.62, HBA 5, HBD 2, PSA 61.28, QED 0.64
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: MFQFZLWCFZZHAI-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 3, PSA 91.29, QED 0.43
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-c5cccc(C#N)c5)cc4F)cc3n2)CC1
InChIKey: KKNXJZMTIWJEEF-GDLZYMKVSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 481.58, ALogP 5.6, HBA 6, HBD 2, PSA 85.07, QED 0.39
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2)o1)C(=O)O
InChIKey: CJCZIRUIZPGUTA-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 274.28, ALogP 1.09, HBA 4, HBD 3, PSA 105.56, QED 0.76
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: MFQFZLWCFZZHAI-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human Kasumi 1 cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 3, PSA 91.29, QED 0.43
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2ccc(Br)cn12)c1ccc(Cl)cc1
InChIKey: IRJWKUZUBYYWLK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Positive allosteric modulation of human recombinant alpha4beta1delta GABAA receptor expressed in delta-HEK cells assessed as potentiation of GABA-induced response in presence of GABA EC20 by FMP assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 432.73, ALogP 5.73, HBA 4, HBD 1, PSA 46.4, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1C
InChIKey: IYJULXBZNSIWSN-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 3.39, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3ccnn3C)ccnc2[nH]1
InChIKey: HZOOEMDJXGKULR-SFHVURJKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.46, ALogP 1.8, HBA 5, HBD 2, PSA 95.91, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2
InChIKey: WKQCEVWNFPAZCP-YBUQGGCGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1653.87
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(OC)ccc4n3)C2)cc1
InChIKey: PWIPCKSOLCEBRW-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.47, ALogP 3.09, HBA 6, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N(C)CCN(C)C)cc3)nc2n(C2CCCC2)c1=O
InChIKey: RKVDTLGPDOTLOS-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 = 7.13 nM (pChEMBL 8.149999618530273)
Descriptors: MW 462.6, ALogP 4.16, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@@]3(CCCN3C(=O)C3CC3)C(=O)N4)ncnc21
InChIKey: BIMJIXDSAJMYAI-MHZLTWQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 494.56, ALogP 3.46, HBA 8, HBD 1, PSA 118.79, QED 0.46
Compound (SMILES): CC1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: MMORELYIVNMTSR-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 341.85, ALogP 3.83, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(=O)[nH]c4n3)C2)cc1
InChIKey: QOHQFRKLSIBCRS-MRXNPFEDSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 404.43, ALogP 1.77, HBA 6, HBD 3, PSA 120.08, QED 0.56
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)c1
InChIKey: ILRSLNRTWVODEU-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 434.44, ALogP 2.24, HBA 4, HBD 2, PSA 94.74, QED 0.67
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: CYWJCWFAPFOQOP-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 389.46, ALogP 3.3, HBA 5, HBD 2, PSA 87.22, QED 0.7
Compound (SMILES): C=CC(=O)N1CCOC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: JICXWWFLKXQBLW-FQEVSTJZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 445.48, ALogP 1.34, HBA 7, HBD 2, PSA 117.51, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C#Cc3cccc4[nH]nc(N)c34)c2)cc1C(F)(F)F
InChIKey: SWXHXBQROFJLND-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type BCR-ABL (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 434.42, ALogP 5.12, HBA 3, HBD 3, PSA 83.8, QED 0.38
Compound (SMILES): C=C(CC)C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: JKHQLEAMZNVIPI-HXUWFJFHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.5, ALogP 3.86, HBA 5, HBD 2, PSA 87.22, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)CC1
InChIKey: WQKOASUOSISMAI-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 469.55, ALogP 3.01, HBA 6, HBD 1, PSA 99.49, QED 0.46
Compound (SMILES): O=C1CCc2ccc(-c3ccc4c(-c5nc(N[C@H]6CCCNC6)ncc5C(F)(F)F)c[nH]c4c3)cc2N1
InChIKey: BXXRAQBHHDWPFQ-SFHVURJKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 506.53, ALogP 5.36, HBA 5, HBD 4, PSA 94.73, QED 0.3
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc5c(n4)NC(=O)CO5)CO3)c2c1
InChIKey: PHKHNRMHOSCRKO-VVONHTQRSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.48, ALogP 2.07, HBA 8, HBD 2, PSA 120.9, QED 0.57
Compound (SMILES): CCn1nc(C(C)(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)cc2)cs1
InChIKey: XPRAODNQZLOGJH-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 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 406.56, ALogP 5.56, HBA 7, HBD 1, PSA 60.56, QED 0.47
Compound (SMILES): CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc(-c6ccccc6)c[nH]5)cc4)oc23)CC1
InChIKey: FRCIRPZMZDFVMQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 523.61, ALogP 6.13, HBA 7, HBD 3, PSA 102.59, QED 0.25
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNC(=O)OC(C)(C)C)cc2Cl)cccc1-c1ccccc1
InChIKey: UUOKEHHSMZNDIK-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 723.31, ALogP 8.34, HBA 7, HBD 2, PSA 112.92, QED 0.13
Compound (SMILES): CO[C@@H]1CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: PNLMCNAXDCPSHW-JKSUJKDBSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 488.51, ALogP 3.67, HBA 6, HBD 3, PSA 95.17, QED 0.51
Compound (SMILES): FC(F)(F)c1cccc(CSc2ncnc3[nH]cnc23)c1
InChIKey: GTVGINQLSNFIIQ-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 310.3, ALogP 3.66, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): C=CS(=O)(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: QSERWBXLEKAYCJ-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.5, ALogP 2.84, HBA 6, HBD 2, PSA 104.29, QED 0.63
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: SXMMHTKZUYOEJX-WKOQKXSESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.54, ALogP 3.01, HBA 6, HBD 2, PSA 90.46, QED 0.54
Compound (SMILES): CCOC(=O)c1cn2c(n1)c(C(C)=O)c(C)c1cnc(Nc3ccc(N4CCNCC4)cc3)nc12
InChIKey: RWVHATYIGCOGDP-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 473.54, ALogP 3.12, HBA 10, HBD 2, PSA 113.75, QED 0.32
Compound (SMILES): C=CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: UIPUPMQUKVULCL-VLIAUNLRSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 447.47, ALogP 2.06, HBA 6, HBD 2, PSA 108.28, QED 0.44
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCC4)c(Cl)cn2)C1
InChIKey: YFAKZUMJVBULBO-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 401.9, ALogP 3.18, HBA 5, HBD 2, PSA 88.91, QED 0.82
Compound (SMILES): COc1ccc(F)cc1-c1ncnc2[nH]c(C3CCNCC3)cc12
InChIKey: CQXQTPQYKDPBDR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human CDK9 (1 to 372 residues)/N-terminal GST-fused His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus expression system incubated for 0.5 to 1 hr by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 326.38, ALogP 3.24, HBA 4, HBD 2, PSA 62.83, QED 0.78
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(-c3ccncc3)cccc12
InChIKey: SHUANTOYSJCYHF-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.46, ALogP 4.87, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6n5C)cc4Cl)oc23)CC1
InChIKey: BTDCUFCJAWQJCI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 1725 nM (pChEMBL 5.760000228881836)
Descriptors: MW 546.05, ALogP 6.28, HBA 8, HBD 2, PSA 91.73, QED 0.27
Compound (SMILES): Cc1cn2c(n1)c(C#N)c(C)c1cnc(Nc3ccc(N4CCOCC4)cc3)nc12
InChIKey: WKDAVYSGZOPRNY-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 399.46, ALogP 3.35, HBA 8, HBD 1, PSA 91.37, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2
InChIKey: UBNQTGCQLMZTOD-SWLSCSKDSA-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 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 276.34, ALogP 1.88, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)OCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: CVLHTCTYABLZJG-FQEVSTJZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.47, ALogP 2.54, HBA 7, HBD 1, PSA 105.48, QED 0.37
Compound (SMILES): CCN1CCN(c2c(C(C)=O)c(=O)oc3cc(Nc4nccc(-c5ccc(F)cc5OC)n4)ccc23)CC1
InChIKey: GBLAKTIMBSDZRA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 517.56, ALogP 4.49, HBA 9, HBD 1, PSA 100.8, QED 0.28
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(N)nn2)nc2c1C[C@@H]1COCCN21
InChIKey: WZDNUCMFYNAXQT-VXGBXAGGSA-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 369.43, ALogP 0.5, HBA 9, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cnn(Cc3ccccc3)c1)CC2
InChIKey: NHLXKIYNBUVQKH-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 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 421.93, ALogP 3.75, HBA 5, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): Cc1cc(-c2cnn3ncccc23)c2cc[nH]c2n1
InChIKey: ZLPCBGQKMZEQMX-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 249.28, ALogP 2.58, HBA 4, HBD 1, PSA 58.87, QED 0.56
Compound (SMILES): C=CC(=O)N1CCC[C@@H]1C(=O)NCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: FCEDZVAVRKXWMU-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.46, ALogP 2.07, HBA 6, HBD 2, PSA 108.28, QED 0.49
Compound (SMILES): O=c1[nH]cc(/C=C/c2ccccc2)c2nccn12
InChIKey: YXFGJTIDFJNCLS-VOTSOKGWSA-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 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 237.26, ALogP 2.19, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4c[nH]cn4)NC3=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CO)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O
InChIKey: UREONIRHHJQFMZ-WQTQUTKDSA-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 = 7.54 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1725.99
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)N/N=C/c2cccc(O)c2)cc1
InChIKey: LUSNWRGCSGDUFN-CCVNUDIWSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 514.57, ALogP 3.77, HBA 9, HBD 4, PSA 151.55, QED 0.23
Compound (SMILES): CN(C)C/C=C/C(=O)N1CC[C@@H](C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)CC2)C1
InChIKey: UCMCKHRGJROEMO-KOXUSJRISA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 526.65, ALogP 2.94, HBA 7, HBD 1, PSA 102.73, QED 0.39
Compound (SMILES): COc1cc(F)ccc1-c1nc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)ncc1F
InChIKey: RDOKVGWGKMHBMG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.48, ALogP 4.32, HBA 9, HBD 1, PSA 106.79, QED 0.3
Compound (SMILES): Cc1c(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cnn1C
InChIKey: WCUCMEYMHMWTGU-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 455.49, ALogP 4.52, HBA 6, HBD 3, PSA 83.45, QED 0.42
Compound (SMILES): Clc1cnc(NC2CNCCC2c2ccccc2)nc1-c1c[nH]c2ccccc12
InChIKey: NVZYIDRYPJCALC-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.92, ALogP 4.84, HBA 4, HBD 3, PSA 65.63, QED 0.46
Compound (SMILES): C=CC(=O)N1CC2(CC2)C[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: NXVCPECHTJJHCP-NRFANRHFSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 455.52, ALogP 2.5, HBA 6, HBD 2, PSA 108.28, QED 0.43
Compound (SMILES): Cc1c(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c[nH]c(=O)c1C#N
InChIKey: DBUJAJWRYRZVAL-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 493.49, ALogP 4.34, HBA 6, HBD 4, PSA 122.28, QED 0.34
Compound (SMILES): C[C@H]1CCNC[C@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3ccccc23)n1
InChIKey: YGVSSBPHNLLAHU-MEDUHNTESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.4, ALogP 4.05, HBA 4, HBD 3, PSA 65.63, QED 0.65
Compound (SMILES): Cn1cc(C2CCCCC2)c2nccn2c1=O
InChIKey: MHELVLHYWWSELK-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 231.3, ALogP 2.08, HBA 4, HBD 0, PSA 39.3, QED 0.75
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccc(S(C)(=O)=O)c1
InChIKey: ARGMEIUNNDIMNN-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 451.49, ALogP 2.99, HBA 9, HBD 2, PSA 139.58, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)N2CC[C@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIKey: VVOSJGVEHCGDFB-SFHVURJKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 477.53, ALogP 4.03, HBA 6, HBD 2, PSA 108.28, QED 0.37
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cccc3[nH]ccc13)CC2
InChIKey: BJTUXMKSSKKZAW-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 380.88, ALogP 3.99, HBA 3, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(F)cc4n3)C2)cc1
InChIKey: AJSYOLPHCHQLPB-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 405.43, ALogP 3.22, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCC[C@H]3Oc2ccc(Cl)cc2)ncn1
InChIKey: MJLRPASHEJEXBJ-IMLKGASGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 production
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 465.99, ALogP 4.27, HBA 8, HBD 1, PSA 80.99, QED 0.6
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: RQVFCCRANBVRKS-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 = 102.7 nM (pChEMBL 6.989999771118164)
Descriptors: MW 965.5, ALogP 7.88, HBA 12, HBD 3, PSA 188.63, QED 0.06
Compound (SMILES): Fc1cnc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2c1
InChIKey: FFOLBBUXUFLVCD-JTQLQIEISA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 380.35, ALogP 3.34, HBA 5, HBD 3, PSA 78.52, QED 0.61
Compound (SMILES): C=CC(=O)N1CCO[C@@H](C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: JWFHLKYEXFYAEN-HXUWFJFHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 445.48, ALogP 1.34, HBA 7, HBD 2, PSA 117.51, QED 0.43
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1C#N
InChIKey: DUGSEWFNPLJUEV-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 411.39, ALogP 3.55, HBA 6, HBD 3, PSA 113.21, QED 0.61