lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cnc(C#N)c(-c2cn(Cc3ccc4cc(CN5CCC(C)(C)CC5)[nH]c4c3)nn2)c1
InChIKey: FKEUMAQBZXEVEA-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 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 455.57, ALogP 4.37, HBA 7, HBD 1, PSA 95.65, QED 0.46
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: KLRBDAQWQUIZNF-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of recombinant rat GluN1/GluN2B NMDA receptor expressed in xenopus laevis oocytes in presence of glycine and L-glutamate by two-electrode voltage-clamp method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 302.33, ALogP 1.65, HBA 4, HBD 3, PSA 105.56, QED 0.75
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2Br)o1)C(=O)O
InChIKey: ZVEHQOPZXBHMNL-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 353.17, ALogP 1.85, HBA 4, HBD 3, PSA 105.56, QED 0.76
Compound (SMILES): Cc1c(COc2ccc(CN3CCC[C@H]3C(=O)N[C@@H](C)CO)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: GOEZAHXJCPHTIL-FNZWTVRRSA-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 = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 503.6, ALogP 4.61, HBA 6, HBD 2, PSA 104.94, QED 0.31
Compound (SMILES): CSCC[C@H](NCc1ccc(OCc2cccc(-c3ccccc3)c2C)c([N+](=O)[O-])c1)C(=O)O
InChIKey: MRSZQJQQSFHPFV-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 480.59, ALogP 5.45, HBA 6, HBD 2, PSA 101.7, QED 0.26
Compound (SMILES): C[C@H](NC(=O)c1cccc(-c2cncc(C(=O)NCCN(C)C)c2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: CCAIGJJHLPYVQD-INIZCTEOSA-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 561.99, ALogP 4.47, HBA 5, HBD 3, PSA 103.43, QED 0.36
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2Cl)o1)C(=O)O
InChIKey: UENVVEZSVBSHPN-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 308.72, ALogP 1.74, HBA 4, HBD 3, PSA 105.56, QED 0.78
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2F)cc1OCc1ccc2nonc2c1
InChIKey: YUOCQOBXCRTCOS-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 578, ALogP 5.38, HBA 8, HBD 3, PSA 126.94, QED 0.18
Compound (SMILES): FC(F)(F)c1ccc2nccc(NCCc3ccccc3)c2c1
InChIKey: GMUNZYWEOYLMCE-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 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 316.33, ALogP 4.91, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): COc1nc(NC(=O)c2cccc(-c3ccccc3)c2Cl)ccc1CNCCN(C)C
InChIKey: XNIJCBNGDMHQFP-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 438.96, ALogP 4.31, HBA 5, HBD 2, PSA 66.49, QED 0.49
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CN[C@H](C)CO)c2)o1
InChIKey: NXRDDLOHPQOUNV-QGZVFWFLSA-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 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 414.51, ALogP 4.93, HBA 6, HBD 3, PSA 83.21, QED 0.38
Compound (SMILES): N#CC12CC(CNCc3cc4ccc(CNC(=O)c5cc(=O)n6ccccc6n5)cc4[nH]3)(C1)C2
InChIKey: VPTYXIWZUYMBJP-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 = 7.54 nM (pChEMBL 8.119999885559082)
Descriptors: MW 452.52, ALogP 2.89, HBA 6, HBD 3, PSA 115.08, QED 0.4
Compound (SMILES): CC(C)N1CCN(Cc2ccc(Nc3nccc(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: NEEPJQJEJYVZAP-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 470.63, ALogP 4.74, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)NCCN)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: NFSLGNAQQHYYRD-DHUJRADRSA-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) binding
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 588.75, ALogP 6.12, HBA 6, HBD 2, PSA 100.61, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(-c2cccc(C(=O)N[C@@H](C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cn1
InChIKey: NOASFNUCHAXHFR-ZDUSSCGKSA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 504.9, ALogP 5.14, HBA 4, HBD 3, PSA 100.19, QED 0.43
Compound (SMILES): CC(=O)NCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1
InChIKey: CYQBIEKMAGMCQN-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 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 359.47, ALogP 3.95, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4c[nH]c5ncccc45)n3)nc2)CC1
InChIKey: WBWLZNIJDQLKRI-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 4.35, HBA 8, HBD 2, PSA 112.16, QED 0.41
Compound (SMILES): O=C(Nc1ccc(CN2CC[C@H](C(=O)O)C2)cn1)c1cccc(-c2ccc3c(c2)OCCO3)c1
InChIKey: ZRGPFIJARSWGEZ-NRFANRHFSA-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 459.5, ALogP 3.68, HBA 6, HBD 2, PSA 100.99, QED 0.58
Compound (SMILES): O=C(NCc1ccc2cc(CN3CC4(CCC4)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: IMJFZCXOHXSJHG-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 3.09, HBA 5, HBD 2, PSA 82.5, QED 0.51
Compound (SMILES): O=C(NCc1ccc2cc(CN[C@H]3CCC[C@@H]3O)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: NRUGUPGPYWVIIE-RXVVDRJESA-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 431.5, ALogP 2.11, HBA 6, HBD 4, PSA 111.52, QED 0.37
Compound (SMILES): CC(C)(C)CNCc1cc2ccc(CNC(=O)c3cnc4[nH]ccc4c3)cc2[nH]1
InChIKey: YELNEYDBTGPVAO-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 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 389.5, ALogP 4.11, HBA 3, HBD 4, PSA 85.6, QED 0.4
Compound (SMILES): C[C@H](c1ccc2cnc(Nc3ccc(-n4ccc(CO)n4)cc3F)cc2n1)C1CCN(C)CC1
InChIKey: KLJSQTWPBGAZHQ-KRWDZBQOSA-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 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 460.56, ALogP 4.64, HBA 7, HBD 2, PSA 79.1, QED 0.44
Compound (SMILES): C[C@H](NC(=O)c1ccc(-c2cncc(C(=O)NCCN(C)C)c2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BVYLNQRZZUYRSA-INIZCTEOSA-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 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 561.99, ALogP 4.47, HBA 5, HBD 3, PSA 103.43, QED 0.36
Compound (SMILES): CC(C)Nc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: UZQXPHDZFUAMQS-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 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 438.55, ALogP 4.28, HBA 7, HBD 3, PSA 86.2, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)cc2)cn1
InChIKey: MKVWYGFIMREUPS-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 = 36920 nM (pChEMBL 4.429999828338623)
Descriptors: MW 582, ALogP 3.89, HBA 6, HBD 4, PSA 129.29, QED 0.34
Compound (SMILES): CC(C)Oc1ccc(F)c(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c1
InChIKey: OUCDNSRNVVOKPA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 438.55, ALogP 4.85, HBA 6, HBD 2, PSA 70.51, QED 0.57
Compound (SMILES): CC(C)c1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N
InChIKey: MOXBYMQBYZTOJA-AREMUKBSSA-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 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 447.56, ALogP 5.06, HBA 6, HBD 2, PSA 85.07, QED 0.57
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSCS2
InChIKey: BZGYSFMJVCMPRM-LUZRJMTQSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of human alpha2beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1690.67
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2cccc(C(=O)N[C@@H](C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c1
InChIKey: ZJOODAFPLSLHSN-INIZCTEOSA-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 = 86010 nM (pChEMBL 4.070000171661377)
Descriptors: MW 546.98, ALogP 5.66, HBA 4, HBD 2, PSA 91.4, QED 0.38
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(C#N)cc4F)cc3n2)CC1
InChIKey: ODDUUXAHBDCKIJ-HHHXNRCGSA-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 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 490.58, ALogP 3.77, HBA 8, HBD 2, PSA 97.54, QED 0.56
Compound (SMILES): CC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)C1
InChIKey: DQFXKZPDQHUJLY-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Binding affinity to full length CDK7 (1 to 346 residues) /N-terminal TEV cleavable 6His tagged full length cyclinH (1 to 323 residues) (unknown origin) expressed in baculovirus infected Sf9 cells by Surface plasmon resonance assay
Measurement: Kd = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 490.47, ALogP 4.56, HBA 6, HBD 3, PSA 106.49, QED 0.46
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(/N=N/c4ccc(S(=O)(=O)Nc5cncc(Cl)n5)cc4)CC3)c(F)cc2c1=O
InChIKey: NYUUJNXGSKYSKA-NWBJSICCSA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 627.06, ALogP 4.24, HBA 10, HBD 2, PSA 162.45, QED 0.27
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(N)=O)ncc4F)cc3n2)CC1
InChIKey: DDPAPPCCQQJSAP-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 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 424.48, ALogP 2.56, HBA 7, HBD 3, PSA 117.26, QED 0.58
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)ccc4F)cc3n2)CC1
InChIKey: LUWQTRGZKXLDSO-AREMUKBSSA-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 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 465.57, ALogP 3.9, HBA 7, HBD 2, PSA 73.75, QED 0.59
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2ccc(-c3nnc4ccccn34)cc2)cn1
InChIKey: KVWXDAAUUKVBFD-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Affinity Biochemical interaction: (Lantha screen (CDK8/cyclinC inhibition)) EUB0000163b CDK8
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 346.39, ALogP 2.35, HBA 6, HBD 0, PSA 68.32, QED 0.57
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: KLRBDAQWQUIZNF-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of glycine and L-glutamate by two-electrode voltage-clamp method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 302.33, ALogP 1.65, HBA 4, HBD 3, PSA 105.56, QED 0.75
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2Br)o1)C(=O)O
InChIKey: ZVEHQOPZXBHMNL-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 353.17, ALogP 1.85, HBA 4, HBD 3, PSA 105.56, QED 0.76
Compound (SMILES): C[C@H](NC(=O)c1cccc(-c2cncc(C(=O)NCCN(C)C)c2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: CCAIGJJHLPYVQD-INIZCTEOSA-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 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 561.99, ALogP 4.47, HBA 5, HBD 3, PSA 103.43, QED 0.36
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2Cl)o1)C(=O)O
InChIKey: UENVVEZSVBSHPN-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 308.72, ALogP 1.74, HBA 4, HBD 3, PSA 105.56, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(-c2cccc(C(=O)N[C@@H](C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cn1
InChIKey: NOASFNUCHAXHFR-ZDUSSCGKSA-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 = 38640 nM (pChEMBL 4.409999847412109)
Descriptors: MW 504.9, ALogP 5.14, HBA 4, HBD 3, PSA 100.19, QED 0.43
Compound (SMILES): CC(C)Nc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: UZQXPHDZFUAMQS-XMMPIXPASA-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 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 438.55, ALogP 4.28, HBA 7, HBD 3, PSA 86.2, QED 0.53
Compound (SMILES): CC(C)c1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N
InChIKey: MOXBYMQBYZTOJA-AREMUKBSSA-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 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 447.56, ALogP 5.06, HBA 6, HBD 2, PSA 85.07, QED 0.57
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSCS2
InChIKey: BZGYSFMJVCMPRM-LUZRJMTQSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15822
Assay: Inhibition of human alpha2beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1690.67
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(C#N)cc4F)cc3n2)CC1
InChIKey: ODDUUXAHBDCKIJ-HHHXNRCGSA-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 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 490.58, ALogP 3.77, HBA 8, HBD 2, PSA 97.54, QED 0.56
Compound (SMILES): CC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)C1
InChIKey: DQFXKZPDQHUJLY-AWEZNQCLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using 5-FAM-labeled peptide as substrate in presence of ATP by mobility shift assay
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 490.47, ALogP 4.56, HBA 6, HBD 3, PSA 106.49, QED 0.46
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(N)=O)ncc4F)cc3n2)CC1
InChIKey: DDPAPPCCQQJSAP-JOCHJYFZSA-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 = 1231 nM (pChEMBL 5.909999847412109)
Descriptors: MW 424.48, ALogP 2.56, HBA 7, HBD 3, PSA 117.26, QED 0.58
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)ccc4F)cc3n2)CC1
InChIKey: LUWQTRGZKXLDSO-AREMUKBSSA-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 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 465.57, ALogP 3.9, HBA 7, HBD 2, PSA 73.75, QED 0.59
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: KLRBDAQWQUIZNF-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of glycine and L-glutamate by two-electrode voltage-clamp method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 302.33, ALogP 1.65, HBA 4, HBD 3, PSA 105.56, QED 0.75
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2Br)o1)C(=O)O
InChIKey: ZVEHQOPZXBHMNL-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.17, ALogP 1.85, HBA 4, HBD 3, PSA 105.56, QED 0.76
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2Cl)o1)C(=O)O
InChIKey: UENVVEZSVBSHPN-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 308.72, ALogP 1.74, HBA 4, HBD 3, PSA 105.56, QED 0.78
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)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: KRFHNLIBCDSPTA-ODPSWQPZSA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1352.53
Compound (SMILES): CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2n1
InChIKey: SKOICOFQIQHEPE-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/CyclinA (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.56, ALogP 3.62, HBA 9, HBD 2, PSA 94.99, QED 0.42
Compound (SMILES): CC(C)Nc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: UZQXPHDZFUAMQS-XMMPIXPASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 438.55, ALogP 4.28, HBA 7, HBD 3, PSA 86.2, QED 0.53
Compound (SMILES): CC(C)c1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N
InChIKey: MOXBYMQBYZTOJA-AREMUKBSSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 447.56, ALogP 5.06, HBA 6, HBD 2, PSA 85.07, QED 0.57
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSCS2
InChIKey: BZGYSFMJVCMPRM-LUZRJMTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of human alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1690.67
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(C#N)cc4F)cc3n2)CC1
InChIKey: ODDUUXAHBDCKIJ-HHHXNRCGSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 490.58, ALogP 3.77, HBA 8, HBD 2, PSA 97.54, QED 0.56
Compound (SMILES): CC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)C1
InChIKey: DQFXKZPDQHUJLY-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) using 5-FAM-labeled peptide as substrate in presence of ATP by mobility shift assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 490.47, ALogP 4.56, HBA 6, HBD 3, PSA 106.49, QED 0.46
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(N)=O)ncc4F)cc3n2)CC1
InChIKey: DDPAPPCCQQJSAP-JOCHJYFZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 424.48, ALogP 2.56, HBA 7, HBD 3, PSA 117.26, QED 0.58
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)ccc4F)cc3n2)CC1
InChIKey: LUWQTRGZKXLDSO-AREMUKBSSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 465.57, ALogP 3.9, HBA 7, HBD 2, PSA 73.75, QED 0.59
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: KLRBDAQWQUIZNF-GFCCVEGCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of glycine and L-glutamate by two-electrode voltage-clamp method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 302.33, ALogP 1.65, HBA 4, HBD 3, PSA 105.56, QED 0.75
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)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: KRFHNLIBCDSPTA-ODPSWQPZSA-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 1352.53
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: YJPQZEPFUQDCST-WJKQRCEYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14 (unknown origin) using biotinylated RNA (UCUGGACUAAA-biotin) and 3H-SAM as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by scintillation counter analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 530.56, ALogP 2.85, HBA 11, HBD 2, PSA 129.37, QED 0.34
Compound (SMILES): CC(C)Nc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: UZQXPHDZFUAMQS-XMMPIXPASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 438.55, ALogP 4.28, HBA 7, HBD 3, PSA 86.2, QED 0.53
Compound (SMILES): CC(C)c1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N
InChIKey: MOXBYMQBYZTOJA-AREMUKBSSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 447.56, ALogP 5.06, HBA 6, HBD 2, PSA 85.07, QED 0.57
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(C#N)cc4F)cc3n2)CC1
InChIKey: ODDUUXAHBDCKIJ-HHHXNRCGSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 490.58, ALogP 3.77, HBA 8, HBD 2, PSA 97.54, QED 0.56
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(N)=O)ncc4F)cc3n2)CC1
InChIKey: DDPAPPCCQQJSAP-JOCHJYFZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 424.48, ALogP 2.56, HBA 7, HBD 3, PSA 117.26, QED 0.58
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)ccc4F)cc3n2)CC1
InChIKey: LUWQTRGZKXLDSO-AREMUKBSSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 465.57, ALogP 3.9, HBA 7, HBD 2, PSA 73.75, QED 0.59
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cnn3cccnc23)cc(C(=O)OC)c1
InChIKey: VYCMSOZMAHLHBL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.32, ALogP 1.55, HBA 8, HBD 1, PSA 111.89, QED 0.71
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(C2CC2)c(NCCCNC(=O)C2CCC2)n1
InChIKey: MHPBLCYPFBBOND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Displacement of tracer K5 from NLuc fused TBK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 451.5, ALogP 3.88, HBA 7, HBD 3, PSA 96.76, QED 0.47
Compound (SMILES): C[C@H](C(=O)O)n1nc(Cn2cc3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: PMFUQAVMFHEJFO-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.9, ALogP 3.88, HBA 7, HBD 1, PSA 99.24, QED 0.46
Compound (SMILES): CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2n1
InChIKey: SKOICOFQIQHEPE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 2274 nM (pChEMBL 5.639999866485596)
Descriptors: MW 473.56, ALogP 3.62, HBA 9, HBD 2, PSA 94.99, QED 0.42
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3NC4=O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: DLVUYFQHZUHVGL-KWTBFXGESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of dopamine D1 receptor (unknown origin) assessed as binding constant
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 501.5, ALogP 6.88, HBA 2, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DSEYCJJNDKUXDB-IBQGDXEASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Inhibition [125I]-[Nle75,Tyr77][Pyr1]-Ape13 binding to YFP-tagged human APJ D32A mutant expressed in HEK293 cell membranes incubated for 1 hr by scintillation counting method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1180.42
Compound (SMILES): Cc1nnc2c(NC3CCN(CC(C)(C)F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
InChIKey: NGXAMXNWIHBLBN-JIMJEQGWSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2A BD (962 to 1119 residues) (unknown origin) transfected in human HCT116 cells incubated for 18 hrs by NanoBRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 562.69, ALogP 3.32, HBA 8, HBD 2, PSA 107.76, QED 0.47
Compound (SMILES): Cc1nccc(-c2cc3[nH]nc(N[C@H]4CCNC[C@@H]4F)c3cc2C2CC2)c1F
InChIKey: XZAOOSGKUBHZSY-ROUUACIJSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated IFNalpha level preincubated for 30 mins followed by stimulation and measured after 20 hrs by AlphaLISA method
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 383.45, ALogP 4.06, HBA 4, HBD 3, PSA 65.63, QED 0.64
Compound (SMILES): O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2COCCN2c2ccn3ncc1c3n2
InChIKey: UMZFBMAHLWQSBF-OAHLLOKOSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrKC (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 410.41, ALogP 1.5, HBA 8, HBD 1, PSA 93.88, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
InChIKey: DBVNJIZWSYAIOO-JXMROGBWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 assessed as fluorescence using fluorogenic substrate ZMAL incubated for 90 min by microplate reader
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 526.57, ALogP 3.05, HBA 8, HBD 4, PSA 159.59, QED 0.16
Compound (SMILES): COc1cc2cc[nH]c2cc1-c1ccncc1
InChIKey: CCGSQZWVGGCGET-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in human PBMC cells assessed as inhibition of LPS stimulated TNF level preincubated for 30 mins followed by stimulation and measured after 20 hrs by multiplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 3.24, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN)CC3)n2)c1
InChIKey: BRLZGRRJGHILMO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) (333 to 460 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence anisotropy assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.62, ALogP 5.98, HBA 7, HBD 2, PSA 84.89, QED 0.3
Compound (SMILES): CC(C)Nc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: UZQXPHDZFUAMQS-XMMPIXPASA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of full length N-terminal GST fused human CDK9(1 to 372 residues)/ His- tagged CyclinT1 (1 to 726 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 1298 nM (pChEMBL 5.889999866485596)
Descriptors: MW 438.55, ALogP 4.28, HBA 7, HBD 3, PSA 86.2, QED 0.53
Compound (SMILES): COc1cc2c[n+]3c(cc2c(CO)c1OC)-c1c(cc2c(c1OC)OCO2)CC3
InChIKey: YBDPGYNCDXZFOS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 396.42, ALogP 2.6, HBA 6, HBD 1, PSA 70.26, QED 0.68
Compound (SMILES): CCCCCCCCOC(=O)NS(=O)(=O)Nc1cccc(-c2cc3ccccc3[nH]2)c1
InChIKey: LKGGPLHYSWLQPL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Mixed mode inhibition of wild type Rabbit N-terminal His-tagged ALOX15 expressed in Escherichia coli assessed as inhibition constant using linoleic acid as substrate
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.57, ALogP 5.58, HBA 4, HBD 3, PSA 100.29, QED 0.34
Compound (SMILES): COC1=C(Cc2ccc(-c3cn(C)cc(C(=O)O)c3=O)s2)C(=O)N(c2ccc3ccccc3c2)C1
InChIKey: ZIPDAVWUASGEPT-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.55, ALogP 4.46, HBA 6, HBD 1, PSA 88.84, QED 0.43
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3OCC(F)(F)F)c(=O)[nH]1
InChIKey: JPJLZIKQFHEQOK-CZQZYHMKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: TR-FRET Assay: 40 nL of test compounds in DMSO were added to wells in a white, 384 well microtitre plate (Greiner 784075). 2 uL STING assay buffer (PBS and 0.01% BSA) containing fluorescein labeled ligand (c[G(2′,5′)p-2′-Fluo-AHC-A(3′,5′)p]Biolog C 195, 100 nM final) and Tb labeled Streptavidin (Streptavidin-Tb cryptateCisBio 610SATLB) were added. Then 2 uL STING assay buffer containing STING protein (100 nM final) was added and the mixture was incubated at rt for 60 minutes. The plates were then read on a BMG PheraStar Plus reader (LanthaScreen module).For the assay method described above, test compound percent inhibition, at various concentrations, was calculated relative to untreated and DMSO only treated samples. Compound concentration versus percent inhibition curves were fitted to generate IC50 values. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 731.57, ALogP 3.09, HBA 16, HBD 4, PSA 214.12, QED 0.22
Compound (SMILES): CC(C)c1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N
InChIKey: MOXBYMQBYZTOJA-AREMUKBSSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of full length N-terminal GST fused human CDK9(1 to 372 residues)/ His- tagged CyclinT1 (1 to 726 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 447.56, ALogP 5.06, HBA 6, HBD 2, PSA 85.07, QED 0.57
Compound (SMILES): CCCCOc1cc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIKey: RTKBIHCZDFXHLC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at TLX (unknown origin) assessed as induction of receptor oligomerization using sGFP-labeled TLX LBD as acceptor and biotin TLX LBD as donor measured after 20 hrs incubation at RT and 2 hrs at 37 degC by HTRF assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.48, ALogP 6.18, HBA 5, HBD 1, PSA 69.04, QED 0.33
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cc(Cl)ccc4C)n(Cc4ccco4)c(=O)c23)C1
InChIKey: WZPMLZHTAAYDCQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human partial length BRD2-BD2 (E348 to D455) expressed in bacterial system assessed as dissociation constant by BROMOscan method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 543.07, ALogP 4.7, HBA 8, HBD 1, PSA 97.44, QED 0.28
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSCS2
InChIKey: BZGYSFMJVCMPRM-LUZRJMTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1690.67