lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-n5cccn5)cc4F)cc3n2)CC1
InChIKey: OYWQYSATLUKKCZ-RUZDIDTESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 446.53, ALogP 4.25, HBA 7, HBD 2, PSA 79.1, QED 0.48
Compound (SMILES): Ic1ccc2nccc(NCCc3ccccc3)c2c1
InChIKey: GSXLWCSBSWPCDA-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 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 374.23, ALogP 4.49, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc(CNCCO)cn1
InChIKey: NBJCLSFWVPOLDZ-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 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 318.42, ALogP 3.81, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: JFPQDDFJEMXQLJ-HKBQPEDESA-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 = 5.65 nM (pChEMBL 8.25)
Descriptors: MW 591.66, ALogP 7.04, HBA 7, HBD 1, PSA 125.93, QED 0.15
Compound (SMILES): O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: JEFLEWGMWYXSJC-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 621.65, ALogP 2.53, HBA 10, HBD 3, PSA 166.83, QED 0.25
Compound (SMILES): CN(C)CCNCc1ccc(NC(=O)c2cccc(-c3ccccc3)c2Cl)nc1
InChIKey: GLQVJFGDNCYDTB-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 408.93, ALogP 4.31, HBA 4, HBD 2, PSA 57.26, QED 0.55
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2/C=C/c2ccccc2)o1)C(=O)O
InChIKey: KYDFWMRKZWNHAI-DOJUMQAQSA-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 376.41, ALogP 3.26, HBA 4, HBD 3, PSA 105.56, QED 0.55
Compound (SMILES): CC(C)CNCc1cc2ccc(CNC(=O)c3cc(=O)n4ccccc4n3)cc2[nH]1
InChIKey: RXSMOMATFZBFFN-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 = 8.64 nM (pChEMBL 8.0600004196167)
Descriptors: MW 403.49, ALogP 2.85, HBA 5, HBD 3, PSA 91.29, QED 0.44
Compound (SMILES): CC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3cc(F)c(F)c(F)c3)c2Cl)nc1
InChIKey: TVFBBQOXBJOAKM-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 476.89, ALogP 4.3, HBA 4, HBD 3, PSA 83.12, QED 0.33
Compound (SMILES): Cl.O=C1CC[C@@H](CNCc2cc(Cl)c(OCc3cccc(-c4ccccc4)c3Cl)cc2OCc2ccc3nonc3c2)N1
InChIKey: HZQVWHXAGPLDTJ-JIDHJSLPSA-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 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 603.51, ALogP 6.72, HBA 7, HBD 2, PSA 98.51, QED 0.17
Compound (SMILES): O=C(NCc1ccc2cc(CNCC34CC(C3)C4)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: RGCLUTGLLCASII-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, HBA 5, HBD 3, PSA 91.29, QED 0.42
Compound (SMILES): COC(=O)[C@H]1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccccc4)c3Cl)nc2)C1
InChIKey: JTPCKRMENCDFGM-IBGZPJMESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.94, ALogP 4.65, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1C(=O)NCCO
InChIKey: DNHVOEXXJQHJKO-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 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 362.43, ALogP 3.45, HBA 4, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2ccc(F)c(Nc3cc4nc([C@](C)(O)C5CCN(C)CC5)ccc4cn3)c2)CC1
InChIKey: BXQKMGAINGBZAW-MUUNZHRXSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 506.63, ALogP 3.73, HBA 7, HBD 2, PSA 84.83, QED 0.55
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CN3CCOCC3)c2)o1
InChIKey: VERHJARWSDZHKE-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 = 64100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 426.52, ALogP 5.29, HBA 6, HBD 1, PSA 63.42, QED 0.45
Compound (SMILES): Cc1c(COc2ccc(CN3CCC[C@H]3C(=O)NC(C)(CO)CO)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: JVXQVAVABWCLFY-SANMLTNESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 533.63, ALogP 3.97, HBA 7, HBD 3, PSA 125.17, QED 0.25
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2OCc2ccccc2)o1)C(=O)O
InChIKey: YPSRDGCZKUNOFY-MRXNPFEDSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.4, ALogP 2.67, HBA 5, HBD 3, PSA 114.79, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)NCCNc1nc(OCc2ccccc2)nc(N2CCC[C@H]2C(=O)NCc2ccccc2)n1
InChIKey: SPTVVKJBOMMCCK-QHCPKHFHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 547.66, ALogP 3.67, HBA 9, HBD 3, PSA 130.6, QED 0.31
Compound (SMILES): CC1(C)CN(Cc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)C1
InChIKey: VMXXKLDMEVKUCS-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 9.32 nM (pChEMBL 8.029999732971191)
Descriptors: MW 415.5, ALogP 2.95, HBA 5, HBD 2, PSA 82.5, QED 0.53
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](N)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: JVWKAZWAKYPEFG-FUMMPRLDSA-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 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1295.48
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)ncc4F)cc3n2)CC1
InChIKey: KFRGPUFONMCXQI-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 466.56, ALogP 3.29, HBA 8, HBD 2, PSA 86.64, QED 0.59
Compound (SMILES): O=C(O)[C@@H]1CCCCN1Cc1ccc(OCc2cccc(-c3ccccc3)c2Br)c(Br)c1
InChIKey: AHFXYBDSOWECNI-QHCPKHFHSA-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 in human Jurkat T cells co-cultured with CHO/TCRAct/PDL1 cells assessed as restoration of T cell activation measured for 6 hrs by luminescence based immune checkpoint blockade assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 559.3, ALogP 6.9, HBA 3, HBD 1, PSA 49.77, QED 0.34
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cccc(N5CCOCC5)c4)cc3n2)CC1
InChIKey: FOVGCCXTKLODIJ-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 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 447.58, ALogP 3.76, HBA 7, HBD 2, PSA 73.75, QED 0.62
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-n5cccn5)cc4F)cc3n2)CC1
InChIKey: OYWQYSATLUKKCZ-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.53, ALogP 4.25, HBA 7, HBD 2, PSA 79.1, QED 0.48
Compound (SMILES): O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: JEFLEWGMWYXSJC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 621.65, ALogP 2.53, HBA 10, HBD 3, PSA 166.83, QED 0.25
Compound (SMILES): CC(=O)N1CCN(c2ccc(F)c(Nc3cc4nc([C@](C)(O)C5CCN(C)CC5)ccc4cn3)c2)CC1
InChIKey: BXQKMGAINGBZAW-MUUNZHRXSA-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 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 506.63, ALogP 3.73, HBA 7, HBD 2, PSA 84.83, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: SEMPWRBZLUVWIO-LCQMPJFHSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human His-tagged LSD1(171 to 836 residues)/GST-tagged CoREST (308 to 440 residues) using H3K4 peptide as substrate by spectrophotometric analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1099.35
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](N)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: JVWKAZWAKYPEFG-FUMMPRLDSA-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 1295.48
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)ncc4F)cc3n2)CC1
InChIKey: KFRGPUFONMCXQI-RUZDIDTESA-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 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 466.56, ALogP 3.29, HBA 8, HBD 2, PSA 86.64, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2ccc(F)c(Nc3cc4nc([C@](C)(O)C5CCN(C)CC5)ccc4cn3)c2)CC1
InChIKey: BXQKMGAINGBZAW-MUUNZHRXSA-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 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 506.63, ALogP 3.73, HBA 7, HBD 2, PSA 84.83, QED 0.55
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](N)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: JVWKAZWAKYPEFG-FUMMPRLDSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Antagonist activity at rat alpha2beta4 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 1295.48
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)ncc4F)cc3n2)CC1
InChIKey: KFRGPUFONMCXQI-RUZDIDTESA-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 466.56, ALogP 3.29, HBA 8, HBD 2, PSA 86.64, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2ccc(F)c(Nc3cc4nc([C@](C)(O)C5CCN(C)CC5)ccc4cn3)c2)CC1
InChIKey: BXQKMGAINGBZAW-MUUNZHRXSA-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 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 506.63, ALogP 3.73, HBA 7, HBD 2, PSA 84.83, QED 0.55
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](N)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: JVWKAZWAKYPEFG-FUMMPRLDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 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 1295.48
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)ncc4F)cc3n2)CC1
InChIKey: KFRGPUFONMCXQI-RUZDIDTESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
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 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 466.56, ALogP 3.29, HBA 8, HBD 2, PSA 86.64, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2ccc(F)c(Nc3cc4nc([C@](C)(O)C5CCN(C)CC5)ccc4cn3)c2)CC1
InChIKey: BXQKMGAINGBZAW-MUUNZHRXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
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 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 506.63, ALogP 3.73, HBA 7, HBD 2, PSA 84.83, QED 0.55
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](N)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: JVWKAZWAKYPEFG-FUMMPRLDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 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 1295.48
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)ncc4F)cc3n2)CC1
InChIKey: KFRGPUFONMCXQI-RUZDIDTESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of Nano-Luc fused human full length CDK5/P35 transfected in HEK293 cells incubated for 1 hr by NanoBRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 466.56, ALogP 3.29, HBA 8, HBD 2, PSA 86.64, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2ccc(F)c(Nc3cc4nc([C@](C)(O)C5CCN(C)CC5)ccc4cn3)c2)CC1
InChIKey: BXQKMGAINGBZAW-MUUNZHRXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of Nano-Luc fused human full length CDK5/P35 transfected in HEK293 cells incubated for 1 hr by NanoBRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 506.63, ALogP 3.73, HBA 7, HBD 2, PSA 84.83, QED 0.55
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)ncc4F)cc3n2)CC1
InChIKey: KFRGPUFONMCXQI-RUZDIDTESA-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 466.56, ALogP 3.29, HBA 8, HBD 2, PSA 86.64, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2ccc(F)c(Nc3cc4nc([C@](C)(O)C5CCN(C)CC5)ccc4cn3)c2)CC1
InChIKey: BXQKMGAINGBZAW-MUUNZHRXSA-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 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 506.63, ALogP 3.73, HBA 7, HBD 2, PSA 84.83, QED 0.55
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccs1
InChIKey: QAXLVTMCZJASSF-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 1386 nM (pChEMBL 5.860000133514404)
Descriptors: MW 559.7, ALogP 4.17, HBA 11, HBD 2, PSA 113.33, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)C1CCCCC1)C(N)=O
InChIKey: SQKGEAWYOQVQAS-FHWLQOOXSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.67, ALogP -0.6, HBA 6, HBD 7, PSA 209.52, QED 0.09
Compound (SMILES): Fc1ccc(Br)cc1Nc1ncnc2cc3c(cc12)OCCO3
InChIKey: LUDNOLWHKWSFBJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu, Tyr) 4:1 peptide as substrate incubated for 40 mins in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 7.63 nM (pChEMBL 8.119999885559082)
Descriptors: MW 376.19, ALogP 4.05, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nn(CC(F)(F)F)c(=O)c32)C1
InChIKey: MGLQZEVFMUKVQD-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using TK1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.53, ALogP 4.55, HBA 8, HBD 1, PSA 108.27, QED 0.36
Compound (SMILES): COC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12
InChIKey: QYAHNQFAVPZGFW-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 441.85, ALogP 4.35, HBA 7, HBD 2, PSA 106.85, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c2cnc(C(F)(F)F)cc21
InChIKey: JPSORPODXWGJEF-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
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 559.52, ALogP 6.38, HBA 6, HBD 3, PSA 83.45, QED 0.22
Compound (SMILES): C=CC(=O)N1CC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)CC1
InChIKey: VGLKGQQXJZIODI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.45, ALogP 2.67, HBA 4, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
InChIKey: RKRITYTXPFBPNR-JZLKEKCXSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor stably expressed in CHO cell membranes in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: EC50 = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 2807.17
Compound (SMILES): N#Cc1ccc(-c2[nH]c3c(F)cc(F)cc3c2CCC(=O)N[C@H]2CCNC2=O)cc1
InChIKey: WJPMVVYPNLGJLY-SFHVURJKSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 (unknown origin) in HEK293 cells assessed as thallium influx incubated for 30 mins by FLIPR based thallium influx assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 408.41, ALogP 2.92, HBA 3, HBD 3, PSA 97.78, QED 0.61
Compound (SMILES): CCCCc1nnc(CC2c3cccc(C)c3S(=O)(=O)N2C(=O)c2cccc(C(F)(F)F)c2)o1
InChIKey: QVJKTFKURFFBIF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 in HEK-Blue hNOD1 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with lauroyl-gamma-D-Glu-mDAP for 20 hrs by spectrophotometer method
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 493.51, ALogP 4.87, HBA 6, HBD 0, PSA 93.37, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)C(CCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: MMRDGZWHJGJPIK-MGMVGNRISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 5858.73
Compound (SMILES): C/C=C1\C2Cc3[nH]c(=O)ccc3C1(N)C[C@H](C)C2
InChIKey: PWWSISOORXDCMX-YVUSRLDCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 244.34, ALogP 2.08, HBA 2, HBD 2, PSA 58.88, QED 0.69
Compound (SMILES): O=C(/C=C/CCc1ccccc1)c1ccncc1
InChIKey: LBQJCKRFCUANOA-WEVVVXLNSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 237.3, ALogP 3.45, HBA 2, HBD 0, PSA 29.96, QED 0.59
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)cn2n1
InChIKey: WLZFGIFJFBBTJD-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.42, HBA 5, HBD 1, PSA 79.6, QED 0.74
Compound (SMILES): CN(C)CCCOc1ccc(C(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIKey: NCEJIQKGPVAIRP-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of human N type calcium channel Cav2.2 endogenously expressed in SH-SY5Y cells assessed as calcium influx by FRIPR assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 400.52, ALogP 5.09, HBA 3, HBD 0, PSA 32.78, QED 0.54
Compound (SMILES): COc1cc(/C=C2/C(=O)Nc3ccc(NC(=O)CCN4CCOCC4)cc32)cc(OC)c1OC
InChIKey: ISIGDXSTQYFFDW-XDHOZWIPSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 24110 nM (pChEMBL 4.619999885559082)
Descriptors: MW 467.52, ALogP 2.87, HBA 7, HBD 2, PSA 98.36, QED 0.58
Compound (SMILES): Cc1c(NCc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: WAYWACMWSOIEBX-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 522.61, ALogP 4.65, HBA 7, HBD 4, PSA 127.5, QED 0.21
Compound (SMILES): O=c1c2cc(-c3ccn[nH]3)ccc2ncn1Cc1ccccc1
InChIKey: LBPQORPUUBGMMC-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 by transcreener assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.34, ALogP 2.83, HBA 4, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YIYFGSBFHVAQLI-MREPYCEBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as effect on cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: EC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1100.3
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N)c(C(F)(F)F)c2)cc1
InChIKey: GROYHDRHYSCXBH-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as increase in amplitude of dynamic mass redistribution response by DMR assay
Measurement: EC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.33, ALogP 3.1, HBA 4, HBD 2, PSA 81.42, QED 0.83
Compound (SMILES): O=C(Nc1cccc2ccccc12)NC1CCN(c2ncnc3[nH]ncc23)CC1
InChIKey: HXUMGAOBZDTXBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 11140 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.45, ALogP 3.3, HBA 5, HBD 3, PSA 98.83, QED 0.5
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: KARFNZQOMITTFV-NXCVNOGKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1086.31
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(C(F)(F)F)cc1F
InChIKey: KFLPUQWDEJAHHA-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 394.33, ALogP 2.83, HBA 5, HBD 1, PSA 76.88, QED 0.69
Compound (SMILES): O=S1(=O)N(c2ccccc2)C[C@H](O)[C@]12CCN(Cc1cccc(Cl)c1)C2
InChIKey: VKSVGWMXOSVJDB-RBUKOAKNSA-N
Target: Dedicator of cytokinesis protein 5 (SINGLE PROTEIN), Mus musculus
UniProt: B2RY04
Assay: Inhibition of N-terminal GFP tagged mouse DOCK5 expressed in HEK293T cells assessed as reduction in exchange activity incubated for 1 hr by Western blot analysis based Rac-GTP pull-down assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 392.91, ALogP 2.5, HBA 4, HBD 1, PSA 60.85, QED 0.87
Compound (SMILES): Cc1ccsc1C(=CCCN(C)[C@@H](CCO)C(=O)NCc1ccccc1Cl)c1sccc1C
InChIKey: IJIMBHRRVMFBCK-QHCPKHFHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of [3H]NO711 from mouse GAT1 expressed in HEK293 cells measured after 40 mins of incubation by LC-ESI-MS-MS method
Measurement: Ki = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 503.13, ALogP 5.9, HBA 5, HBD 2, PSA 52.57, QED 0.34
Compound (SMILES): O=C(NCCCN1CCCC1)c1cc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)nc2[nH]ncc12
InChIKey: UYKVPOQVUKTFDL-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 606.6, ALogP 5.51, HBA 6, HBD 2, PSA 80.39, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC
InChIKey: WURPQTDOPAORQH-ZWMDESPMSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at human PDL1 assessed as inhibition of human PD1 interaction with human PDL1 by ELISA
Measurement: IC50 = 93500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 1557.88
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)Oc1ccccc1C(=O)N2c1ccncc1
InChIKey: BUOFJYWXJHGQMM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 422.44, ALogP 5.81, HBA 4, HBD 2, PSA 83.56, QED 0.44
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCC(C)(C)CCOc3cnccn3)CC2)cc1
InChIKey: ZSQFVQUFTALTNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 460.62, ALogP 5.16, HBA 6, HBD 0, PSA 50.72, QED 0.42
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccccc3)nc2n1C1CCCC1
InChIKey: OVQUGVBKULDISV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 349.44, ALogP 3.99, HBA 5, HBD 1, PSA 63.05, QED 0.77
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1
InChIKey: OEBWFGZHAOVGKV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of Leishmania major DHFR in promastigote stage Leishmania major using dihydrofolic acid as substrate in presence of NADPH measured after 5 days by spectrophotometric method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 525.47, ALogP 1.91, HBA 7, HBD 6, PSA 217.07, QED 0.2
Compound (SMILES): N#Cc1ccc(Nc2nccc([C@@H](O)c3ccc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: RSDODWDGOTXMEA-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 379.7 nM (pChEMBL 6.420000076293945)
Descriptors: MW 421.44, ALogP 4.85, HBA 6, HBD 2, PSA 105.62, QED 0.48
Compound (SMILES): O=[N+]([O-])/C=C/c1cccnc1
InChIKey: HIXBXAXEKNYDHU-HWKANZROSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 150.14, ALogP 1.33, HBA 3, HBD 0, PSA 56.03, QED 0.47
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CC(F)(F)C3)ccn2)ccn1
InChIKey: MVQOWTPMVHJPMY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) measured after 120 mins of incubation by ADP-Glo kinase assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 441.48, ALogP 5.28, HBA 7, HBD 2, PSA 85.09, QED 0.52
Compound (SMILES): CC1CCCN(C(=O)CCN2CCCc3ccccc32)C1
InChIKey: CCQBBHNLKQFRRR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 286.42, ALogP 3.09, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): COc1cc(OC)c2c(N3CCOC[C@H]3C)nc(-c3cc(C)c(OCC(=O)NO)c(C)c3)nc2c1
InChIKey: YNKCKMSTJFFZQT-MRXNPFEDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.54, ALogP 3.04, HBA 9, HBD 2, PSA 115.27, QED 0.39
Compound (SMILES): CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)c1.O=C(O)C(F)(F)F
InChIKey: PEMQMDILWAVVPW-GNAFDRTKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 567.67, ALogP 2.35, HBA 7, HBD 5, PSA 158.71, QED 0.18
Compound (SMILES): O=C(C1CCCCC1)N1CCCC(c2ccnc3ncnn23)C1
InChIKey: CQVXJONSDPSGPL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.41, ALogP 2.41, HBA 5, HBD 0, PSA 63.39, QED 0.85
Compound (SMILES): C/C(=N\NC(=S)NCCCCCC(=O)NO)c1cccc(Br)c1
InChIKey: PKGSNZSUSOFAJI-WOJGMQOQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 = 54.62 nM (pChEMBL 7.260000228881836)
Descriptors: MW 401.33, ALogP 2.7, HBA 4, HBD 4, PSA 85.75, QED 0.18
Compound (SMILES): COc1cccc2cc[n+](-c3cccc(Br)c3)cc12.[Br-]
InChIKey: WBXWLDAVGVUXRG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.19, ALogP 3.89, HBA 1, HBD 0, PSA 13.11, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)cc1OC
InChIKey: VYUZNYKJEXWEDG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 98.8 nM (pChEMBL 7)
Descriptors: MW 482.5, ALogP 3.4, HBA 9, HBD 2, PSA 125.77, QED 0.38
Compound (SMILES): CC(C)c1ccc(NC(=O)Cc2ccc(Nc3ncnc4[nH]c(-c5cnn(C)c5)cc34)cc2)cc1
InChIKey: HIYGWHDLFPRILU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 465.56, ALogP 5.41, HBA 6, HBD 3, PSA 100.52, QED 0.3
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: AQXDJARBSWYYTB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 cells using kinase substrate22 by mobility shift assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 1104.72
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CCc5ccccc54)CC3)cc2)cc1
InChIKey: WKVVLTUTCPYXBP-LJAQVGFWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 493.65, ALogP 6.33, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3ccncn3c2=O)cc1
InChIKey: BJZNVKGBNXKFAG-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 311.35, ALogP 1.08, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): COc1ccc(-c2cnc3c4ccccc4nn3c2)cc1
InChIKey: LZMFNBGSKSBJFL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.31, ALogP 3.56, HBA 4, HBD 0, PSA 39.42, QED 0.56
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(C(F)(F)F)cc2)sc2c1C(C)CCC2
InChIKey: CUDHVIQDQRIHEW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.53, ALogP 6.19, HBA 4, HBD 2, PSA 50.36, QED 0.44
Compound (SMILES): COc1ccc(CN2CCN(c3nc4cc(C)ncc4nc3N[C@@H]3CCOC3)CC2)c(F)c1
InChIKey: OXFKPFJGKSVBFN-GOSISDBHSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.53, ALogP 3, HBA 8, HBD 1, PSA 75.64, QED 0.61